Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6088. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleic anhydride_AM1_SE.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt freq hf/sto-3g geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1,71=1,75=-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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/6=3,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.16318 0.16053 -0.16237 H -1.23318 0.16053 -0.16237 C 0.51209 1.3355 -0.16237 H -0.02107 2.26321 -0.16237 C 2.05209 1.3355 -0.16237 C 0.60417 -1.17467 -0.16237 O 2.14122 -0.31759 -0.12081 O -0.02287 -2.26572 -0.16237 O 2.6856 2.42281 -0.16237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.54 estimate D2E/DX2 ! ! R6 R(5,7) 1.656 estimate D2E/DX2 ! ! R7 R(5,9) 1.2584 estimate D2E/DX2 ! ! R8 R(6,7) 1.7604 estimate D2E/DX2 ! ! R9 R(6,8) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,7) 93.0853 estimate D2E/DX2 ! ! A8 A(3,5,9) 120.2269 estimate D2E/DX2 ! ! A9 A(7,5,9) 146.6593 estimate D2E/DX2 ! ! A10 A(1,6,7) 90.7416 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.2269 estimate D2E/DX2 ! ! A12 A(7,6,8) 149.0046 estimate D2E/DX2 ! ! A13 A(5,7,6) 116.004 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -178.6471 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 1.3529 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,7) -1.4401 estimate D2E/DX2 ! ! D10 D(1,3,5,9) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,5,7) 178.5599 estimate D2E/DX2 ! ! D12 D(4,3,5,9) 0.0 estimate D2E/DX2 ! ! D13 D(3,5,7,6) 2.2852 estimate D2E/DX2 ! ! D14 D(9,5,7,6) -179.9791 estimate D2E/DX2 ! ! D15 D(1,6,7,5) -2.2784 estimate D2E/DX2 ! ! D16 D(8,6,7,5) 179.9919 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163185 0.160527 -0.162373 2 1 0 -1.233185 0.160527 -0.162373 3 6 0 0.512090 1.335504 -0.162373 4 1 0 -0.021074 2.263209 -0.162373 5 6 0 2.052090 1.335504 -0.162373 6 6 0 0.604173 -1.174675 -0.162373 7 8 0 2.141221 -0.317594 -0.120813 8 8 0 -0.022868 -2.265725 -0.162373 9 8 0 2.685601 2.422810 -0.162373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 2.507591 3.489068 1.540000 2.271265 0.000000 6 C 1.540000 2.271265 2.511867 3.494278 2.897837 7 O 2.353850 3.408363 2.321321 3.367164 1.656021 8 O 2.430306 2.711377 3.640746 4.528934 4.156236 9 O 3.637789 4.524910 2.430306 2.711377 1.258400 6 7 8 9 6 C 0.000000 7 O 1.760350 0.000000 8 O 1.258400 2.912082 0.000000 9 O 4.156229 2.794260 5.414625 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691690 1.063717 0.005390 2 1 0 -1.231127 1.987729 0.015841 3 6 0 0.663479 1.072900 0.005323 4 1 0 1.195869 2.000991 0.015684 5 6 0 1.439864 -0.256987 -0.009719 6 6 0 -1.457934 -0.272040 -0.009523 7 8 0 0.057159 -1.167778 0.021783 8 8 0 -2.716305 -0.280567 -0.009461 9 8 0 2.698264 -0.255937 -0.009866 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2763331 1.6907253 1.4040338 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 250.7890375504 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.97D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=1086499. 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(RHF) = -372.067074103 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.34552 -20.33087 -20.28138 -11.18677 -11.18166 Alpha occ. eigenvalues -- -11.06407 -11.06321 -1.34948 -1.34044 -1.21372 Alpha occ. eigenvalues -- -1.02240 -0.85538 -0.72619 -0.67468 -0.62435 Alpha occ. eigenvalues -- -0.56253 -0.54922 -0.52964 -0.52016 -0.47031 Alpha occ. eigenvalues -- -0.46605 -0.37716 -0.33144 -0.33025 -0.31197 Alpha virt. eigenvalues -- 0.14795 0.20323 0.27437 0.37534 0.40623 Alpha virt. eigenvalues -- 0.56473 0.63297 0.65688 0.77233 0.88662 Alpha virt. eigenvalues -- 0.89622 1.02151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867867 0.388587 0.579709 -0.025498 -0.025569 0.353175 2 H 0.388587 0.579212 -0.025939 -0.004038 0.001216 -0.019825 3 C 0.579709 -0.025939 4.867927 0.388664 0.351368 -0.026636 4 H -0.025498 -0.004038 0.388664 0.578003 -0.019771 0.001247 5 C -0.025569 0.001216 0.351368 -0.019771 4.828245 -0.009506 6 C 0.353175 -0.019825 -0.026636 0.001247 -0.009506 4.847144 7 O -0.031153 0.000499 -0.032885 0.000511 0.194024 0.167916 8 O -0.026962 0.000108 0.000252 -0.000005 0.000022 0.419955 9 O 0.000244 -0.000005 -0.027224 0.000199 0.415846 0.000027 7 8 9 1 C -0.031153 -0.026962 0.000244 2 H 0.000499 0.000108 -0.000005 3 C -0.032885 0.000252 -0.027224 4 H 0.000511 -0.000005 0.000199 5 C 0.194024 0.000022 0.415846 6 C 0.167916 0.419955 0.000027 7 O 7.888189 -0.001142 -0.001812 8 O -0.001142 7.778723 0.000000 9 O -0.001812 0.000000 7.793490 Mulliken charges: 1 1 C -0.080400 2 H 0.080184 3 C -0.075237 4 H 0.080688 5 C 0.264125 6 C 0.266502 7 O -0.184148 8 O -0.170951 9 O -0.180764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000216 3 C 0.005452 5 C 0.264125 6 C 0.266502 7 O -0.184148 8 O -0.170951 9 O -0.180764 Electronic spatial extent (au): = 745.5964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2247 Y= 1.5993 Z= -0.0320 Tot= 1.6153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5379 YY= -34.6779 ZZ= -33.5964 XY= 0.0724 XZ= 0.0027 YZ= 0.0654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2671 YY= 2.5928 ZZ= 3.6743 XY= 0.0724 XZ= 0.0027 YZ= 0.0654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9263 YYY= -2.3949 ZZZ= -0.0434 XYY= -0.0067 XXY= 0.8658 XXZ= 0.1916 XZZ= 0.0668 YZZ= -3.9571 YYZ= 0.0169 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.7763 YYYY= -163.3564 ZZZZ= -22.5644 XXXY= -0.6177 XXXZ= 0.0265 YYYX= 0.2318 YYYZ= 0.0405 ZZZX= 0.0020 ZZZY= -0.0969 XXYY= -121.4965 XXZZ= -94.4958 YYZZ= -33.2668 XXYZ= -0.0375 YYXZ= -0.0007 ZZXY= 0.0908 N-N= 2.507890375504D+02 E-N=-1.378695590094D+03 KE= 3.684010961433D+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 0.023972826 0.040373187 -0.001360799 2 1 -0.014745811 -0.003220761 0.000017224 3 6 -0.022653297 -0.040464148 -0.001542259 4 1 -0.005899638 0.013733790 -0.000005630 5 6 -0.081265542 -0.051047901 0.003216257 6 6 -0.002037423 0.094586955 0.002945087 7 8 0.016847872 -0.013213964 -0.003280132 8 8 0.091269319 0.060824347 0.000034860 9 8 -0.005488305 -0.101571504 -0.000024610 ------------------------------------------------------------------- Cartesian Forces: Max 0.101571504 RMS 0.041202443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110481458 RMS 0.049352627 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00237 0.00239 0.01189 0.01373 Eigenvalues --- 0.01819 0.16000 0.16000 0.16034 0.20540 Eigenvalues --- 0.22526 0.24701 0.24964 0.24966 0.28104 Eigenvalues --- 0.28302 0.37230 0.37230 0.51656 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-1.91815953D-01 EMin= 2.35103195D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.07456903 RMS(Int)= 0.00189188 Iteration 2 RMS(Cart)= 0.00222703 RMS(Int)= 0.00028428 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00028427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01475 0.00000 0.01193 0.01193 2.03394 R2 2.56096 -0.08169 0.00000 -0.05357 -0.05326 2.50770 R3 2.91018 -0.01475 0.00000 -0.01553 -0.01533 2.89485 R4 2.02201 0.01485 0.00000 0.01201 0.01201 2.03402 R5 2.91018 -0.01091 0.00000 -0.01298 -0.01290 2.89728 R6 3.12943 -0.10358 0.00000 -0.11617 -0.11646 3.01296 R7 2.37803 -0.09052 0.00000 -0.04156 -0.04156 2.33647 R8 3.32658 -0.11048 0.00000 -0.14066 -0.14088 3.18570 R9 2.37803 -0.09821 0.00000 -0.04509 -0.04509 2.33294 A1 2.09241 0.02526 0.00000 0.03074 0.03050 2.12291 A2 2.09241 0.01874 0.00000 0.02229 0.02205 2.11446 A3 2.09836 -0.04400 0.00000 -0.05303 -0.05254 2.04581 A4 2.09836 0.02303 0.00000 0.02863 0.02845 2.12681 A5 2.09241 -0.04256 0.00000 -0.05273 -0.05237 2.04005 A6 2.09241 0.01953 0.00000 0.02410 0.02392 2.11633 A7 1.62464 0.08233 0.00000 0.08639 0.08616 1.71081 A8 2.09836 0.01394 0.00000 0.01381 0.01393 2.11229 A9 2.55969 -0.09621 0.00000 -0.10005 -0.09996 2.45973 A10 1.58374 0.08096 0.00000 0.08755 0.08758 1.67132 A11 2.09836 0.01750 0.00000 0.01620 0.01620 2.11455 A12 2.60062 -0.09841 0.00000 -0.10362 -0.10366 2.49696 A13 2.02465 -0.07666 0.00000 -0.06803 -0.06870 1.95595 D1 0.00000 -0.00006 0.00000 -0.00003 -0.00002 -0.00002 D2 3.14159 -0.00056 0.00000 -0.00063 -0.00043 3.14117 D3 3.14159 0.00039 0.00000 0.00049 0.00031 -3.14128 D4 0.00000 -0.00011 0.00000 -0.00011 -0.00009 -0.00009 D5 -3.11798 0.00013 0.00000 -0.00089 -0.00103 -3.11901 D6 0.00000 -0.00072 0.00000 0.00021 0.00057 0.00057 D7 0.02361 -0.00032 0.00000 -0.00141 -0.00136 0.02225 D8 3.14159 -0.00117 0.00000 -0.00032 0.00024 -3.14136 D9 -0.02513 0.00041 0.00000 0.00169 0.00163 -0.02350 D10 3.14159 0.00091 0.00000 0.00004 -0.00046 3.14113 D11 3.11646 -0.00008 0.00000 0.00109 0.00123 3.11769 D12 0.00000 0.00041 0.00000 -0.00055 -0.00086 -0.00086 D13 0.03988 -0.00203 0.00000 -0.00345 -0.00332 0.03656 D14 -3.14123 0.00329 0.00000 0.00547 0.00487 -3.13636 D15 -0.03977 0.00207 0.00000 0.00351 0.00337 -0.03639 D16 3.14145 -0.00341 0.00000 -0.00554 -0.00490 3.13655 Item Value Threshold Converged? Maximum Force 0.110481 0.000450 NO RMS Force 0.049353 0.000300 NO Maximum Displacement 0.254478 0.001800 NO RMS Displacement 0.074574 0.001200 NO Predicted change in Energy=-7.620412D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190491 0.193187 -0.162448 2 1 0 -1.266304 0.160389 -0.162867 3 6 0 0.470761 1.343717 -0.162447 4 1 0 -0.038790 2.291820 -0.162886 5 6 0 2.001830 1.263439 -0.161239 6 6 0 0.641501 -1.093076 -0.161373 7 8 0 2.141361 -0.324382 -0.123328 8 8 0 0.101302 -2.203152 -0.161557 9 8 0 2.693694 2.288146 -0.161651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076312 0.000000 3 C 1.327016 2.101822 0.000000 4 H 2.104109 2.459631 1.076356 0.000000 5 C 2.439613 3.449264 1.533173 2.285103 0.000000 6 C 1.531889 2.282738 2.442767 3.452581 2.720967 7 O 2.388921 3.442200 2.361141 3.405750 1.594391 8 O 2.414039 2.730691 3.566059 4.497154 3.953386 9 O 3.564740 4.495434 2.415239 2.732486 1.236405 6 7 8 9 6 C 0.000000 7 O 1.685799 0.000000 8 O 1.234537 2.773639 0.000000 9 O 3.955269 2.670551 5.185773 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677145 1.115853 0.004647 2 1 0 -1.247710 2.028444 0.013581 3 6 0 0.649842 1.124636 0.004594 4 1 0 1.211880 2.042556 0.013439 5 6 0 1.352208 -0.238133 -0.008148 6 6 0 -1.368729 -0.250981 -0.008119 7 8 0 0.051157 -1.159288 0.020527 8 8 0 -2.599762 -0.343921 -0.009116 9 8 0 2.585952 -0.319198 -0.009519 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8025229 1.8501103 1.4956072 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.1011691332 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.84D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000373 0.000007 0.000098 Ang= 0.04 deg. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1086637. 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(RHF) = -372.147335846 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0101 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 0.007148997 0.018479497 -0.001156888 2 1 -0.006836712 -0.005445188 -0.000009190 3 6 -0.011600797 -0.015419936 -0.001252240 4 1 0.000496658 0.008269839 -0.000022770 5 6 -0.070835544 -0.060523084 0.003312066 6 6 0.021754835 0.097828971 0.003329331 7 8 -0.015012386 -0.005252738 -0.004105174 8 8 0.068652766 0.032217373 -0.000021903 9 8 0.006232184 -0.070154734 -0.000073232 ------------------------------------------------------------------- Cartesian Forces: Max 0.097828971 RMS 0.033687535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109674481 RMS 0.039473120 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.03D-02 DEPred=-7.62D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0041D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13656257 RMS(Int)= 0.01718781 Iteration 2 RMS(Cart)= 0.01812239 RMS(Int)= 0.00148016 Iteration 3 RMS(Cart)= 0.00010413 RMS(Int)= 0.00147780 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00147780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03394 0.00700 0.02386 0.00000 0.02386 2.05779 R2 2.50770 -0.04387 -0.10652 0.00000 -0.10473 2.40297 R3 2.89485 -0.01004 -0.03066 0.00000 -0.02950 2.86535 R4 2.03402 0.00705 0.02402 0.00000 0.02402 2.05804 R5 2.89728 -0.00837 -0.02580 0.00000 -0.02567 2.87161 R6 3.01296 -0.09423 -0.23293 0.00000 -0.23466 2.77830 R7 2.33647 -0.05466 -0.08313 0.00000 -0.08313 2.25334 R8 3.18570 -0.10967 -0.28176 0.00000 -0.28286 2.90284 R9 2.33294 -0.05901 -0.09019 0.00000 -0.09019 2.24275 A1 2.12291 0.02469 0.06099 0.00000 0.05949 2.18240 A2 2.11446 0.01404 0.04410 0.00000 0.04259 2.15705 A3 2.04581 -0.03873 -0.10509 0.00000 -0.10208 1.94374 A4 2.12681 0.02338 0.05690 0.00000 0.05583 2.18263 A5 2.04005 -0.03791 -0.10473 0.00000 -0.10259 1.93746 A6 2.11633 0.01453 0.04783 0.00000 0.04676 2.16309 A7 1.71081 0.06107 0.17233 0.00000 0.17090 1.88171 A8 2.11229 0.02134 0.02786 0.00000 0.02858 2.14087 A9 2.45973 -0.08236 -0.19991 0.00000 -0.19928 2.26045 A10 1.67132 0.06225 0.17517 0.00000 0.17537 1.84669 A11 2.11455 0.02441 0.03240 0.00000 0.03231 2.14686 A12 2.49696 -0.08662 -0.20731 0.00000 -0.20749 2.28947 A13 1.95595 -0.04663 -0.13740 0.00000 -0.14137 1.81458 D1 -0.00002 -0.00002 -0.00005 0.00000 -0.00001 -0.00003 D2 3.14117 -0.00040 -0.00085 0.00000 0.00002 3.14118 D3 -3.14128 0.00035 0.00062 0.00000 -0.00016 -3.14144 D4 -0.00009 -0.00003 -0.00019 0.00000 -0.00013 -0.00023 D5 -3.11901 -0.00024 -0.00206 0.00000 -0.00252 -3.12152 D6 0.00057 -0.00019 0.00114 0.00000 0.00251 0.00308 D7 0.02225 -0.00060 -0.00272 0.00000 -0.00237 0.01989 D8 -3.14136 -0.00056 0.00047 0.00000 0.00266 -3.13869 D9 -0.02350 0.00071 0.00326 0.00000 0.00288 -0.02062 D10 3.14113 0.00041 -0.00093 0.00000 -0.00295 3.13817 D11 3.11769 0.00033 0.00246 0.00000 0.00291 3.12060 D12 -0.00086 0.00003 -0.00173 0.00000 -0.00293 -0.00379 D13 0.03656 -0.00157 -0.00664 0.00000 -0.00579 0.03077 D14 -3.13636 0.00241 0.00974 0.00000 0.00677 -3.12959 D15 -0.03639 0.00161 0.00675 0.00000 0.00583 -0.03056 D16 3.13655 -0.00253 -0.00979 0.00000 -0.00659 3.12996 Item Value Threshold Converged? Maximum Force 0.109674 0.000450 NO RMS Force 0.039473 0.000300 NO Maximum Displacement 0.518008 0.001800 NO RMS Displacement 0.148529 0.001200 NO Predicted change in Energy=-1.132586D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235144 0.252283 -0.162084 2 1 0 -1.319631 0.153956 -0.163904 3 6 0 0.397989 1.355052 -0.162107 4 1 0 -0.063698 2.341414 -0.163979 5 6 0 1.899472 1.121187 -0.158619 6 6 0 0.714353 -0.929895 -0.158913 7 8 0 2.128456 -0.330752 -0.127467 8 8 0 0.343223 -2.057184 -0.161244 9 8 0 2.689842 2.014027 -0.161477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088937 0.000000 3 C 1.271596 2.095914 0.000000 4 H 2.096155 2.522368 1.089067 0.000000 5 C 2.304689 3.361278 1.519591 2.311497 0.000000 6 C 1.516278 2.304745 2.306747 3.362566 2.368849 7 O 2.434694 3.482180 2.416123 3.456493 1.470215 8 O 2.380787 2.766628 3.412675 4.417381 3.538921 9 O 3.414570 4.419926 2.384710 2.772935 1.192416 6 7 8 9 6 C 0.000000 7 O 1.536115 0.000000 8 O 1.186812 2.483700 0.000000 9 O 3.545313 2.411286 4.699083 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648445 1.203777 0.003559 2 1 0 -1.279778 2.091004 0.009156 3 6 0 0.623122 1.212484 0.003519 4 1 0 1.242532 2.108235 0.009046 5 6 0 1.177602 -0.202309 -0.004789 6 6 0 -1.191228 -0.211996 -0.004996 7 8 0 0.038784 -1.131864 0.018721 8 8 0 -2.351969 -0.459348 -0.009299 9 8 0 2.347052 -0.435160 -0.009666 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0509636 2.2641925 1.7139560 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.6670814282 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.58D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000641 0.000016 0.000197 Ang= 0.08 deg. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1087119. 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(RHF) = -372.244836769 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040437987 -0.042709962 -0.000727034 2 1 0.008101623 -0.008407914 -0.000010296 3 6 0.018378305 0.055509941 -0.000711274 4 1 0.011282938 -0.002821365 -0.000009026 5 6 -0.049774098 -0.050609671 0.002921518 6 6 0.042674185 0.090650398 0.003389508 7 8 -0.059821880 0.002569823 -0.004122159 8 8 0.018949866 -0.055834189 -0.000328193 9 8 0.050647048 0.011652940 -0.000403044 ------------------------------------------------------------------- Cartesian Forces: Max 0.090650398 RMS 0.034441852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069934803 RMS 0.024267468 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00236 0.01203 0.01225 Eigenvalues --- 0.01821 0.14015 0.16000 0.16112 0.19902 Eigenvalues --- 0.22658 0.22753 0.24994 0.27493 0.27880 Eigenvalues --- 0.29212 0.37230 0.37390 0.58311 0.80208 Eigenvalues --- 0.93158 RFO step: Lambda=-6.02765295D-02 EMin= 2.34564805D-03 Quartic linear search produced a step of 0.25698. Iteration 1 RMS(Cart)= 0.11352351 RMS(Int)= 0.02642441 Iteration 2 RMS(Cart)= 0.03034914 RMS(Int)= 0.00092648 Iteration 3 RMS(Cart)= 0.00023573 RMS(Int)= 0.00090280 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00090280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05779 -0.00731 0.00613 -0.02147 -0.01534 2.04246 R2 2.40297 0.06222 -0.02691 0.12891 0.10189 2.50486 R3 2.86535 0.00350 -0.00758 0.02054 0.01302 2.87837 R4 2.05804 -0.00734 0.00617 -0.02156 -0.01538 2.04265 R5 2.87161 0.00068 -0.00660 0.00492 -0.00180 2.86981 R6 2.77830 -0.03999 -0.06030 -0.12016 -0.18043 2.59787 R7 2.25334 0.04230 -0.02136 0.06035 0.03899 2.29233 R8 2.90284 -0.06993 -0.07269 -0.28340 -0.35595 2.54689 R9 2.24275 0.04711 -0.02318 0.06709 0.04391 2.28666 A1 2.18240 0.01934 0.01529 0.06863 0.08397 2.26636 A2 2.15705 0.00060 0.01094 -0.02223 -0.01124 2.14581 A3 1.94374 -0.01994 -0.02623 -0.04640 -0.07273 1.87101 A4 2.18263 0.01966 0.01435 0.07383 0.08830 2.27093 A5 1.93746 -0.02074 -0.02636 -0.05591 -0.08253 1.85493 A6 2.16309 0.00109 0.01202 -0.01792 -0.00577 2.15732 A7 1.88171 0.00504 0.04392 -0.01843 0.02532 1.90703 A8 2.14087 0.03150 0.00734 0.11041 0.11776 2.25863 A9 2.26045 -0.03652 -0.05121 -0.09172 -0.14293 2.11752 A10 1.84669 0.01177 0.04507 0.01597 0.06114 1.90783 A11 2.14686 0.03387 0.00830 0.11299 0.12117 2.26803 A12 2.28947 -0.04562 -0.05332 -0.12869 -0.18215 2.10733 A13 1.81458 0.02392 -0.03633 0.10528 0.06921 1.88379 D1 -0.00003 0.00004 0.00000 0.00031 0.00025 0.00021 D2 3.14118 -0.00030 0.00000 -0.00110 -0.00032 3.14086 D3 -3.14144 0.00043 -0.00004 0.00200 0.00093 -3.14051 D4 -0.00023 0.00009 -0.00003 0.00059 0.00037 0.00014 D5 -3.12152 -0.00057 -0.00065 -0.00753 -0.00829 -3.12981 D6 0.00308 0.00025 0.00065 0.00552 0.00706 0.01015 D7 0.01989 -0.00095 -0.00061 -0.00918 -0.00890 0.01099 D8 -3.13869 -0.00012 0.00068 0.00387 0.00645 -3.13224 D9 -0.02062 0.00109 0.00074 0.01006 0.00961 -0.01101 D10 3.13817 0.00009 -0.00076 -0.00334 -0.00581 3.13236 D11 3.12060 0.00077 0.00075 0.00870 0.00912 3.12972 D12 -0.00379 -0.00024 -0.00075 -0.00470 -0.00631 -0.01010 D13 0.03077 -0.00083 -0.00149 -0.01191 -0.01279 0.01798 D14 -3.12959 0.00121 0.00174 0.00547 0.00437 -3.12522 D15 -0.03056 0.00083 0.00150 0.01190 0.01273 -0.01783 D16 3.12996 -0.00125 -0.00169 -0.00617 -0.00473 3.12522 Item Value Threshold Converged? Maximum Force 0.069935 0.000450 NO RMS Force 0.024267 0.000300 NO Maximum Displacement 0.470235 0.001800 NO RMS Displacement 0.133502 0.001200 NO Predicted change in Energy=-4.738367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306896 0.270875 -0.161577 2 1 0 -1.370401 0.078206 -0.164976 3 6 0 0.347524 1.423580 -0.161636 4 1 0 -0.027489 2.437363 -0.164906 5 6 0 1.825386 1.074096 -0.154565 6 6 0 0.736049 -0.839194 -0.154279 7 8 0 1.968078 -0.293090 -0.136344 8 8 0 0.592061 -2.040629 -0.160562 9 8 0 2.790549 1.808882 -0.160949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080822 0.000000 3 C 1.325517 2.182042 0.000000 4 H 2.184433 2.714596 1.080926 0.000000 5 C 2.278561 3.347381 1.518639 2.300380 0.000000 6 C 1.523168 2.297579 2.295899 3.364361 2.201666 7 O 2.343971 3.359185 2.360888 3.382082 1.374733 8 O 2.480156 2.888033 3.472829 4.520649 3.350020 9 O 3.458270 4.506524 2.473222 2.887272 1.213050 6 7 8 9 6 C 0.000000 7 O 1.347756 0.000000 8 O 1.210048 2.224388 0.000000 9 O 3.351615 2.257288 4.433067 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647354 1.296519 0.000964 2 1 0 -1.337598 2.128227 0.001917 3 6 0 0.678157 1.292740 0.001059 4 1 0 1.376977 2.117392 0.002285 5 6 0 1.099713 -0.166217 0.000393 6 6 0 -1.101935 -0.157233 0.000438 7 8 0 -0.021057 -0.962192 0.014216 8 8 0 -2.219152 -0.621952 -0.008474 9 8 0 2.213850 -0.645916 -0.008407 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5268104 2.5203399 1.8183004 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.7367440041 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.80D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001222 0.000062 0.007218 Ang= 0.84 deg. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1087234. 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(RHF) = -372.268679220 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011548007 0.019683758 -0.000069269 2 1 0.000027108 -0.000599933 -0.000091152 3 6 -0.010460824 -0.027755737 -0.000016190 4 1 0.001257199 -0.000047871 -0.000101146 5 6 0.010342300 0.043967888 0.000265525 6 6 -0.052215007 -0.029365867 -0.000057423 7 8 0.046712826 0.003059882 0.000206855 8 8 -0.008319890 -0.012132034 -0.000113158 9 8 0.001108282 0.003189915 -0.000024042 ------------------------------------------------------------------- Cartesian Forces: Max 0.052215007 RMS 0.018709153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060989617 RMS 0.013077992 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.38D-02 DEPred=-4.74D-02 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6239D+00 Trust test= 5.03D-01 RLast= 5.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00235 0.00235 0.01131 0.01307 Eigenvalues --- 0.01911 0.15851 0.16000 0.18884 0.22128 Eigenvalues --- 0.22736 0.24906 0.26448 0.27786 0.28722 Eigenvalues --- 0.37225 0.37299 0.38691 0.57814 0.80260 Eigenvalues --- 0.85899 RFO step: Lambda=-5.59646188D-03 EMin= 2.33232005D-03 Quartic linear search produced a step of -0.27067. Iteration 1 RMS(Cart)= 0.03867036 RMS(Int)= 0.00198790 Iteration 2 RMS(Cart)= 0.00150132 RMS(Int)= 0.00077683 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00077682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04246 0.00008 0.00415 -0.00524 -0.00109 2.04137 R2 2.50486 -0.01200 -0.02758 0.01640 -0.01091 2.49396 R3 2.87837 -0.00158 -0.00352 -0.00186 -0.00531 2.87306 R4 2.04265 -0.00048 0.00416 -0.00634 -0.00217 2.04048 R5 2.86981 0.00323 0.00049 0.00843 0.00901 2.87882 R6 2.59787 0.03122 0.04884 0.01067 0.05933 2.65720 R7 2.29233 0.00281 -0.01055 0.01524 0.00469 2.29702 R8 2.54689 0.06099 0.09635 0.06887 0.16496 2.71185 R9 2.28666 0.01304 -0.01189 0.02602 0.01413 2.30079 A1 2.26636 -0.00510 -0.02273 0.02584 0.00313 2.26949 A2 2.14581 -0.00631 0.00304 -0.02497 -0.02191 2.12391 A3 1.87101 0.01141 0.01969 -0.00087 0.01878 1.88979 A4 2.27093 -0.00822 -0.02390 0.01581 -0.00807 2.26286 A5 1.85493 0.01881 0.02234 0.02331 0.04561 1.90054 A6 2.15732 -0.01059 0.00156 -0.03912 -0.03754 2.11978 A7 1.90703 -0.01334 -0.00685 -0.01679 -0.02569 1.88134 A8 2.25863 0.00453 -0.03187 0.06024 0.02712 2.28574 A9 2.11752 0.00881 0.03869 -0.04328 -0.00589 2.11163 A10 1.90783 -0.01502 -0.01655 -0.01412 -0.03269 1.87514 A11 2.26803 -0.00028 -0.03280 0.05128 0.01726 2.28529 A12 2.10733 0.01530 0.04930 -0.03701 0.01105 2.11837 A13 1.88379 -0.00186 -0.01873 0.01053 -0.00933 1.87446 D1 0.00021 -0.00003 -0.00007 -0.00015 0.00012 0.00033 D2 3.14086 -0.00002 0.00009 0.00066 0.00100 -3.14133 D3 -3.14051 -0.00006 -0.00025 -0.00144 -0.00078 -3.14129 D4 0.00014 -0.00005 -0.00010 -0.00063 0.00010 0.00024 D5 -3.12981 -0.00025 0.00224 -0.06216 -0.05944 3.09393 D6 0.01015 0.00003 -0.00191 0.04585 0.04411 0.05426 D7 0.01099 -0.00022 0.00241 -0.06094 -0.05862 -0.04763 D8 -3.13224 0.00005 -0.00175 0.04706 0.04494 -3.08731 D9 -0.01101 0.00017 -0.00260 0.06060 0.05931 0.04830 D10 3.13236 -0.00009 0.00157 -0.04757 -0.04573 3.08663 D11 3.12972 0.00018 -0.00247 0.06138 0.06012 -3.09335 D12 -0.01010 -0.00008 0.00171 -0.04679 -0.04492 -0.05502 D13 0.01798 -0.00045 0.00346 -0.09932 -0.09472 -0.07674 D14 -3.12522 -0.00022 -0.00118 -0.00136 -0.00219 -3.12741 D15 -0.01783 0.00040 -0.00345 0.09843 0.09478 0.07695 D16 3.12522 0.00017 0.00128 0.00200 0.00318 3.12840 Item Value Threshold Converged? Maximum Force 0.060990 0.000450 NO RMS Force 0.013078 0.000300 NO Maximum Displacement 0.092296 0.001800 NO RMS Displacement 0.038559 0.001200 NO Predicted change in Energy=-8.531019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309458 0.266602 -0.157253 2 1 0 -1.373244 0.079630 -0.175536 3 6 0 0.351823 1.408721 -0.157071 4 1 0 -0.022213 2.421485 -0.174980 5 6 0 1.846038 1.113576 -0.125697 6 6 0 0.700689 -0.869222 -0.125622 7 8 0 2.009377 -0.282256 -0.172249 8 8 0 0.545537 -2.076169 -0.165362 9 8 0 2.806316 1.857723 -0.166024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080247 0.000000 3 C 1.319746 2.177770 0.000000 4 H 2.174016 2.703621 1.079775 0.000000 5 C 2.316145 3.381613 1.523408 2.281100 0.000000 6 C 1.520360 2.281230 2.304717 3.369536 2.289828 7 O 2.382953 3.401926 2.367935 3.381949 1.406128 8 O 2.493924 2.886052 3.490280 4.533356 3.444902 9 O 3.498542 4.542074 2.495240 2.884179 1.215531 6 7 8 9 6 C 0.000000 7 O 1.435049 0.000000 8 O 1.217527 2.315383 0.000000 9 O 3.445509 2.283564 4.537249 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670189 1.287572 -0.003939 2 1 0 -1.365681 2.113911 -0.023637 3 6 0 0.649556 1.288624 -0.003594 4 1 0 1.337932 2.120301 -0.022756 5 6 0 1.143982 -0.151923 0.030159 6 6 0 -1.145842 -0.156070 0.029956 7 8 0 0.018537 -0.993655 -0.015180 8 8 0 -2.267705 -0.627519 -0.009165 9 8 0 2.269507 -0.609255 -0.009294 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5376355 2.4034831 1.7577562 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7155185382 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.79D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000010 -0.000005 -0.006014 Ang= -0.69 deg. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1087177. 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(RHF) = -372.272806966 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0099 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 0.010470351 0.007638316 0.004181966 2 1 -0.001140197 0.001435955 -0.000273015 3 6 -0.002769387 -0.008576160 0.004230211 4 1 -0.002095160 0.000996747 -0.000318114 5 6 0.003462665 -0.000496078 -0.012754469 6 6 0.017389269 -0.002995743 -0.013202719 7 8 -0.018468034 -0.012141074 0.008858948 8 8 0.000308998 0.013778635 0.004671644 9 8 -0.007158505 0.000359401 0.004605547 ------------------------------------------------------------------- Cartesian Forces: Max 0.018468034 RMS 0.008177186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019958252 RMS 0.005230891 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -4.13D-03 DEPred=-8.53D-03 R= 4.84D-01 Trust test= 4.84D-01 RLast= 2.81D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00263 0.00373 0.01189 0.01332 Eigenvalues --- 0.01931 0.15708 0.16001 0.19858 0.22619 Eigenvalues --- 0.22898 0.24791 0.26501 0.27854 0.28757 Eigenvalues --- 0.37228 0.37317 0.46307 0.58709 0.80729 Eigenvalues --- 0.91472 RFO step: Lambda=-7.50742664D-03 EMin= 2.42239403D-03 Quartic linear search produced a step of -0.30981. Iteration 1 RMS(Cart)= 0.05929827 RMS(Int)= 0.03152328 Iteration 2 RMS(Cart)= 0.01745749 RMS(Int)= 0.01125021 Iteration 3 RMS(Cart)= 0.00060154 RMS(Int)= 0.01122275 Iteration 4 RMS(Cart)= 0.00000461 RMS(Int)= 0.01122275 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.01122275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04137 0.00088 0.00034 -0.00205 -0.00171 2.03966 R2 2.49396 -0.01390 0.00338 -0.01230 -0.00875 2.48520 R3 2.87306 -0.00111 0.00164 -0.00504 -0.00342 2.86964 R4 2.04048 0.00167 0.00067 -0.00187 -0.00120 2.03928 R5 2.87882 -0.00402 -0.00279 -0.00102 -0.00367 2.87515 R6 2.65720 0.00259 -0.01838 0.05454 0.03604 2.69323 R7 2.29702 -0.00559 -0.00145 0.00735 0.00590 2.30292 R8 2.71185 -0.01996 -0.05111 0.05989 0.00864 2.72049 R9 2.30079 -0.01385 -0.00438 0.01162 0.00724 2.30803 A1 2.26949 -0.00273 -0.00097 0.00264 0.00223 2.27172 A2 2.12391 0.00056 0.00679 -0.01894 -0.01159 2.11232 A3 1.88979 0.00217 -0.00582 0.01630 0.00935 1.89913 A4 2.26286 -0.00033 0.00250 -0.00006 0.00292 2.26578 A5 1.90054 -0.00265 -0.01413 0.02597 0.01085 1.91140 A6 2.11978 0.00298 0.01163 -0.02590 -0.01378 2.10600 A7 1.88134 0.00026 0.00796 -0.01290 -0.03393 1.84741 A8 2.28574 -0.00503 -0.00840 0.04188 0.00532 2.29106 A9 2.11163 0.00526 0.00183 0.00774 -0.01743 2.09420 A10 1.87514 0.00229 0.01013 -0.00714 -0.02548 1.84965 A11 2.28529 -0.00236 -0.00535 0.03664 0.00422 2.28951 A12 2.11837 0.00055 -0.00342 0.00623 -0.02305 2.09532 A13 1.87446 -0.00172 0.00289 0.00549 0.00498 1.87944 D1 0.00033 -0.00006 -0.00004 -0.00054 -0.00041 -0.00008 D2 -3.14133 -0.00033 -0.00031 -0.00341 -0.00441 3.13745 D3 -3.14129 0.00016 0.00024 0.00357 0.00534 -3.13595 D4 0.00024 -0.00010 -0.00003 0.00069 0.00134 0.00158 D5 3.09393 0.00240 0.01841 0.18991 0.20644 -2.98281 D6 0.05426 -0.00324 -0.01367 -0.22364 -0.23599 -0.18173 D7 -0.04763 0.00220 0.01816 0.18622 0.20132 0.15369 D8 -3.08731 -0.00344 -0.01392 -0.22734 -0.24112 2.95476 D9 0.04830 -0.00251 -0.01838 -0.19162 -0.20608 -0.15778 D10 3.08663 0.00357 0.01417 0.23058 0.24419 -2.95236 D11 -3.09335 -0.00275 -0.01863 -0.19421 -0.20965 2.98019 D12 -0.05502 0.00333 0.01392 0.22799 0.24062 0.18560 D13 -0.07674 0.00380 0.02934 0.30349 0.32761 0.25087 D14 -3.12741 -0.00086 0.00068 -0.07084 -0.06291 3.09287 D15 0.07695 -0.00392 -0.02936 -0.30305 -0.32794 -0.25099 D16 3.12840 0.00085 -0.00098 0.06498 0.05686 -3.09793 Item Value Threshold Converged? Maximum Force 0.019958 0.000450 NO RMS Force 0.005231 0.000300 NO Maximum Displacement 0.242010 0.001800 NO RMS Displacement 0.070777 0.001200 NO Predicted change in Energy=-5.248781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305031 0.266975 -0.178789 2 1 0 -1.366506 0.077041 -0.132211 3 6 0 0.353733 1.405199 -0.178634 4 1 0 -0.016327 2.417820 -0.131731 5 6 0 1.847795 1.127735 -0.253763 6 6 0 0.692160 -0.875938 -0.251950 7 8 0 1.991421 -0.279732 -0.081727 8 8 0 0.547679 -2.079839 -0.105453 9 8 0 2.809939 1.860828 -0.105537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079340 0.000000 3 C 1.315113 2.173794 0.000000 4 H 2.170645 2.702264 1.079141 0.000000 5 C 2.319739 3.383854 1.521465 2.270278 0.000000 6 C 1.518549 2.271698 2.307269 3.371238 2.313050 7 O 2.362625 3.377205 2.351681 3.363084 1.425197 8 O 2.498004 2.883913 3.491197 4.532960 3.464221 9 O 3.499825 4.541509 2.499178 2.880748 1.218654 6 7 8 9 6 C 0.000000 7 O 1.439624 0.000000 8 O 1.221358 2.307670 0.000000 9 O 3.463569 2.291841 4.543862 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665421 1.283237 0.011727 2 1 0 -1.361065 2.105615 0.080635 3 6 0 0.649692 1.282503 0.011918 4 1 0 1.341198 2.108066 0.081296 5 6 0 1.157161 -0.147300 -0.102062 6 6 0 -1.155887 -0.149543 -0.100407 7 8 0 0.010485 -0.980362 0.047356 8 8 0 -2.270501 -0.630735 0.033023 9 8 0 2.273340 -0.617284 0.033497 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5667045 2.3882233 1.7553379 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.3482228824 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.77D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 0.000012 0.000737 Ang= -0.08 deg. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1087177. 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(RHF) = -372.262490021 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0098 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 0.002112406 0.000441613 -0.013410728 2 1 -0.002445800 0.002661894 0.000880510 3 6 -0.000695838 0.002826130 -0.013849408 4 1 -0.003791233 0.001224326 0.000868643 5 6 0.005129340 -0.018452762 0.043938923 6 6 0.025345228 -0.000944217 0.044229134 7 8 -0.012521174 -0.003670303 -0.030560550 8 8 -0.002232467 0.016879834 -0.016161411 9 8 -0.010900461 -0.000966516 -0.015935114 ------------------------------------------------------------------- Cartesian Forces: Max 0.044229134 RMS 0.016489242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021684345 RMS 0.008375588 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 1.03D-02 DEPred=-5.25D-03 R=-1.97D+00 Trust test=-1.97D+00 RLast= 7.92D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00523 0.01321 0.01358 0.01970 Eigenvalues --- 0.05754 0.10638 0.15998 0.16852 0.19182 Eigenvalues --- 0.22549 0.23278 0.25409 0.27750 0.28665 Eigenvalues --- 0.37225 0.37283 0.45446 0.56581 0.78698 Eigenvalues --- 0.81612 RFO step: Lambda=-4.53773696D-03 EMin= 3.30593762D-03 Quartic linear search produced a step of -0.78627. Iteration 1 RMS(Cart)= 0.06241631 RMS(Int)= 0.01150678 Iteration 2 RMS(Cart)= 0.00806787 RMS(Int)= 0.00473822 Iteration 3 RMS(Cart)= 0.00015354 RMS(Int)= 0.00473698 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00473698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 0.00197 0.00135 0.00566 0.00701 2.04667 R2 2.48520 -0.00875 0.00688 -0.04143 -0.03465 2.45055 R3 2.86964 0.00158 0.00269 -0.00167 0.00125 2.87089 R4 2.03928 0.00249 0.00094 0.00850 0.00944 2.04872 R5 2.87515 -0.00085 0.00289 -0.01955 -0.01695 2.85820 R6 2.69323 -0.01045 -0.02833 0.03824 0.00983 2.70306 R7 2.30292 -0.01113 -0.00464 -0.01477 -0.01941 2.28352 R8 2.72049 -0.02168 -0.00680 -0.10846 -0.11501 2.60548 R9 2.30803 -0.01831 -0.00569 -0.03061 -0.03631 2.27173 A1 2.27172 -0.00191 -0.00175 -0.03668 -0.03882 2.23290 A2 2.11232 0.00435 0.00911 0.02085 0.02962 2.14194 A3 1.89913 -0.00244 -0.00735 0.01583 0.00920 1.90833 A4 2.26578 0.00018 -0.00230 -0.01860 -0.02103 2.24476 A5 1.91140 -0.00679 -0.00853 -0.02144 -0.02973 1.88166 A6 2.10600 0.00662 0.01084 0.04004 0.05075 2.15675 A7 1.84741 0.00925 0.02668 -0.00219 0.03065 1.87806 A8 2.29106 -0.00610 -0.00418 -0.06050 -0.05888 2.23218 A9 2.09420 0.00262 0.01370 0.05930 0.07874 2.17294 A10 1.84965 0.00865 0.02004 0.00757 0.03456 1.88421 A11 2.28951 -0.00414 -0.00332 -0.04866 -0.04661 2.24290 A12 2.09532 0.00099 0.01812 0.03730 0.06075 2.15607 A13 1.87944 -0.00476 -0.00391 -0.00414 -0.00693 1.87251 D1 -0.00008 0.00008 0.00032 -0.00015 -0.00100 -0.00108 D2 3.13745 0.00122 0.00347 -0.00074 -0.00288 3.13457 D3 -3.13595 -0.00120 -0.00420 0.00107 -0.00155 -3.13750 D4 0.00158 -0.00007 -0.00105 0.00048 -0.00343 -0.00185 D5 -2.98281 -0.00838 -0.16232 0.01443 -0.15017 -3.13298 D6 -0.18173 0.01105 0.18555 0.01211 0.19271 0.01097 D7 0.15369 -0.00725 -0.15829 0.01311 -0.14992 0.00377 D8 2.95476 0.01217 0.18958 0.01080 0.19296 -3.13547 D9 -0.15778 0.00804 0.16203 -0.00509 0.15724 -0.00054 D10 -2.95236 -0.01245 -0.19200 -0.00928 -0.19295 3.13787 D11 2.98019 0.00904 0.16484 -0.00576 0.15529 3.13548 D12 0.18560 -0.01145 -0.18919 -0.00995 -0.19490 -0.00930 D13 0.25087 -0.01271 -0.25759 0.01545 -0.24797 0.00290 D14 3.09287 0.00267 0.04946 -0.00794 0.05467 -3.13564 D15 -0.25099 0.01309 0.25785 -0.01337 0.24705 -0.00394 D16 -3.09793 -0.00227 -0.04471 0.00808 -0.04982 3.13544 Item Value Threshold Converged? Maximum Force 0.021684 0.000450 NO RMS Force 0.008376 0.000300 NO Maximum Displacement 0.188244 0.001800 NO RMS Displacement 0.063986 0.001200 NO Predicted change in Energy=-3.140576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272635 0.270569 -0.162080 2 1 0 -1.343554 0.108924 -0.161195 3 6 0 0.363018 1.400868 -0.163493 4 1 0 -0.043678 2.405829 -0.164986 5 6 0 1.844909 1.098291 -0.154149 6 6 0 0.730201 -0.870596 -0.154383 7 8 0 1.995997 -0.324082 -0.146473 8 8 0 0.517706 -2.053809 -0.156938 9 8 0 2.762899 1.884093 -0.156099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083050 0.000000 3 C 1.296778 2.140447 0.000000 4 H 2.147502 2.639217 1.084136 0.000000 5 C 2.273583 3.338441 1.512494 2.297070 0.000000 6 C 1.519209 2.293461 2.300968 3.366595 2.262541 7 O 2.345325 3.367538 2.375366 3.407790 1.430396 8 O 2.455076 2.853370 3.458145 4.494840 3.420119 9 O 3.437726 4.473724 2.448058 2.854673 1.208385 6 7 8 9 6 C 0.000000 7 O 1.378761 0.000000 8 O 1.202145 2.275392 0.000000 9 O 3.423474 2.337577 4.532986 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625349 1.264661 0.000356 2 1 0 -1.289090 2.120475 0.005505 3 6 0 0.671424 1.261492 -0.001087 4 1 0 1.350089 2.106926 0.001618 5 6 0 1.130556 -0.179630 0.001083 6 6 0 -1.131953 -0.167592 0.000934 7 8 0 -0.037182 -1.005711 0.004662 8 8 0 -2.268391 -0.559564 -0.003559 9 8 0 2.264438 -0.597349 -0.002957 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7623431 2.4218941 1.7832473 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.9406029084 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.68D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000152 -0.000010 0.007862 Ang= -0.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000471 0.000041 0.007097 Ang= 0.82 deg. Keep R1 ints in memory in canonical form, NReq=1087204. 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(RHF) = -372.271946139 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021437445 -0.015701777 0.000384877 2 1 0.002188397 -0.002548187 -0.000322204 3 6 0.004797953 0.015054333 0.000515464 4 1 0.004327234 -0.002094738 -0.000173016 5 6 -0.003321203 -0.004849248 -0.000543142 6 6 -0.024828417 0.012394121 -0.000358015 7 8 0.028216641 0.028174954 0.000079743 8 8 -0.000667442 -0.025138715 0.000134646 9 8 0.010724282 -0.005290742 0.000281647 ------------------------------------------------------------------- Cartesian Forces: Max 0.028216641 RMS 0.012414526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029202926 RMS 0.008832114 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 7 5 DE= 8.61D-04 DEPred=-3.14D-03 R=-2.74D-01 Trust test=-2.74D-01 RLast= 2.53D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55311. Iteration 1 RMS(Cart)= 0.01986294 RMS(Int)= 0.00050852 Iteration 2 RMS(Cart)= 0.00037328 RMS(Int)= 0.00033557 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00033557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04667 -0.00178 -0.00293 0.00000 -0.00293 2.04374 R2 2.45055 0.02505 0.02401 0.00000 0.02399 2.47454 R3 2.87089 0.00069 0.00120 0.00000 0.00117 2.87206 R4 2.04872 -0.00356 -0.00456 0.00000 -0.00456 2.04416 R5 2.85820 0.00797 0.01141 0.00000 0.01143 2.86963 R6 2.70306 -0.01530 -0.02537 0.00000 -0.02534 2.67772 R7 2.28352 0.00471 0.00747 0.00000 0.00747 2.29099 R8 2.60548 0.02920 0.05883 0.00000 0.05884 2.66432 R9 2.27173 0.02486 0.01608 0.00000 0.01608 2.28780 A1 2.23290 0.00674 0.02024 0.00000 0.02025 2.25315 A2 2.14194 0.00092 -0.00998 0.00000 -0.00997 2.13198 A3 1.90833 -0.00766 -0.01026 0.00000 -0.01027 1.89806 A4 2.24476 0.00129 0.01001 0.00000 0.01000 2.25475 A5 1.88166 0.00403 0.01044 0.00000 0.01048 1.89214 A6 2.15675 -0.00532 -0.02045 0.00000 -0.02046 2.13629 A7 1.87806 0.00091 0.00181 0.00000 0.00224 1.88030 A8 2.23218 0.01210 0.02963 0.00000 0.02995 2.26214 A9 2.17294 -0.01301 -0.03391 0.00000 -0.03366 2.13928 A10 1.88421 -0.00178 -0.00502 0.00000 -0.00468 1.87953 A11 2.24290 0.00519 0.02345 0.00000 0.02382 2.26672 A12 2.15607 -0.00341 -0.02085 0.00000 -0.02056 2.13551 A13 1.87251 0.00451 0.00108 0.00000 0.00123 1.87373 D1 -0.00108 0.00001 0.00078 0.00000 0.00068 -0.00040 D2 3.13457 0.00017 0.00403 0.00000 0.00357 3.13814 D3 -3.13750 -0.00008 -0.00210 0.00000 -0.00197 -3.13947 D4 -0.00185 0.00008 0.00116 0.00000 0.00092 -0.00093 D5 -3.13298 -0.00016 -0.03113 0.00000 -0.03136 3.11885 D6 0.01097 -0.00020 0.02394 0.00000 0.02356 0.03454 D7 0.00377 -0.00005 -0.02843 0.00000 -0.02882 -0.02506 D8 -3.13547 -0.00009 0.02664 0.00000 0.02610 -3.10937 D9 -0.00054 -0.00012 0.02702 0.00000 0.02706 0.02652 D10 3.13787 0.00005 -0.02834 0.00000 -0.02777 3.11010 D11 3.13548 0.00005 0.03007 0.00000 0.02982 -3.11789 D12 -0.00930 0.00022 -0.02529 0.00000 -0.02501 -0.03431 D13 0.00290 0.00009 -0.04405 0.00000 -0.04448 -0.04158 D14 -3.13564 -0.00012 0.00456 0.00000 0.00550 -3.13014 D15 -0.00394 -0.00006 0.04474 0.00000 0.04491 0.04097 D16 3.13544 -0.00001 -0.00389 0.00000 -0.00491 3.13053 Item Value Threshold Converged? Maximum Force 0.029203 0.000450 NO RMS Force 0.008832 0.000300 NO Maximum Displacement 0.046054 0.001800 NO RMS Displacement 0.019912 0.001200 NO Predicted change in Energy=-1.520671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293066 0.268410 -0.158941 2 1 0 -1.360171 0.092785 -0.168040 3 6 0 0.356754 1.405269 -0.159718 4 1 0 -0.031914 2.414704 -0.169950 5 6 0 1.845520 1.106758 -0.138708 6 6 0 0.713836 -0.869841 -0.138725 7 8 0 2.003765 -0.301183 -0.161458 8 8 0 0.532869 -2.066667 -0.161947 9 8 0 2.787269 1.869852 -0.162307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081499 0.000000 3 C 1.309471 2.161138 0.000000 4 H 2.162151 2.674992 1.081724 0.000000 5 C 2.297125 3.362358 1.518543 2.288330 0.000000 6 C 1.519827 2.286703 2.303057 3.368287 2.277642 7 O 2.366405 3.386934 2.371629 3.394127 1.416988 8 O 2.476846 2.871737 3.476401 4.516828 3.434271 9 O 3.471756 4.512124 2.474520 2.871361 1.212337 6 7 8 9 6 C 0.000000 7 O 1.409896 0.000000 8 O 1.210653 2.297928 0.000000 9 O 3.435928 2.308088 4.536354 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650014 1.277612 -0.001894 2 1 0 -1.331442 2.117389 -0.010338 3 6 0 0.659457 1.276689 -0.002522 4 1 0 1.343548 2.114578 -0.011944 5 6 0 1.138070 -0.164321 0.017283 6 6 0 -1.139569 -0.161086 0.017009 7 8 0 -0.006337 -0.999564 -0.006327 8 8 0 -2.268741 -0.597077 -0.006724 9 8 0 2.267607 -0.604025 -0.006571 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6360686 2.4110909 1.7686460 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.6744942919 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.74D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000088 -0.000011 0.003528 Ang= -0.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000064 -0.000001 -0.004335 Ang= 0.50 deg. Keep R1 ints in memory in canonical form, NReq=1087177. 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(RHF) = -372.274224554 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0097 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 -0.003450465 -0.002408604 0.002515758 2 1 0.000381995 -0.000294045 -0.000292640 3 6 0.000595546 0.001586730 0.002629464 4 1 0.000753780 -0.000447017 -0.000227986 5 6 0.000527857 -0.002626108 -0.007375280 6 6 -0.000386955 0.004047849 -0.007040571 7 8 0.000789064 0.005816048 0.004770726 8 8 0.000399829 -0.003009861 0.002455612 9 8 0.000389349 -0.002664991 0.002564917 ------------------------------------------------------------------- Cartesian Forces: Max 0.007375280 RMS 0.003036357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005934114 RMS 0.001749409 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 7 5 8 ITU= 0 -1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00244 0.01178 0.01307 0.01909 Eigenvalues --- 0.03644 0.15499 0.15995 0.20394 0.22588 Eigenvalues --- 0.24140 0.25195 0.27655 0.28654 0.33198 Eigenvalues --- 0.37260 0.37392 0.47560 0.59979 0.81711 Eigenvalues --- 0.90056 RFO step: Lambda=-1.17333008D-03 EMin= 2.34519430D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.01627982 RMS(Int)= 0.00074428 Iteration 2 RMS(Cart)= 0.00048082 RMS(Int)= 0.00052314 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00052314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04374 -0.00033 0.00000 -0.00015 -0.00015 2.04359 R2 2.47454 0.00282 0.00000 0.00312 0.00309 2.47763 R3 2.87206 -0.00033 0.00000 -0.00045 -0.00042 2.87164 R4 2.04416 -0.00069 0.00000 -0.00094 -0.00094 2.04322 R5 2.86963 0.00098 0.00000 0.00422 0.00417 2.87380 R6 2.67772 -0.00593 0.00000 -0.02278 -0.02278 2.65494 R7 2.29099 -0.00142 0.00000 -0.00276 -0.00276 2.28823 R8 2.66432 0.00040 0.00000 0.01124 0.01129 2.67561 R9 2.28780 0.00287 0.00000 0.00149 0.00149 2.28929 A1 2.25315 0.00146 0.00000 0.00367 0.00360 2.25675 A2 2.13198 0.00074 0.00000 0.00342 0.00335 2.13532 A3 1.89806 -0.00220 0.00000 -0.00708 -0.00694 1.89111 A4 2.25475 0.00053 0.00000 0.00008 0.00004 2.25480 A5 1.89214 0.00005 0.00000 0.00225 0.00232 1.89446 A6 2.13629 -0.00058 0.00000 -0.00232 -0.00236 2.13392 A7 1.88030 0.00056 0.00000 0.00456 0.00349 1.88379 A8 2.26214 0.00252 0.00000 0.00718 0.00595 2.26808 A9 2.13928 -0.00291 0.00000 -0.00719 -0.00841 2.13087 A10 1.87953 0.00068 0.00000 0.00260 0.00144 1.88097 A11 2.26672 0.00078 0.00000 0.00192 0.00045 2.26717 A12 2.13551 -0.00129 0.00000 0.00031 -0.00116 2.13435 A13 1.87373 0.00103 0.00000 0.00033 0.00061 1.87434 D1 -0.00040 0.00002 0.00000 0.00039 0.00035 -0.00004 D2 3.13814 0.00007 0.00000 0.00514 0.00498 -3.14007 D3 -3.13947 0.00001 0.00000 -0.00449 -0.00449 3.13923 D4 -0.00093 0.00006 0.00000 0.00026 0.00014 -0.00080 D5 3.11885 0.00143 0.00000 0.02943 0.02926 -3.13508 D6 0.03454 -0.00185 0.00000 -0.06782 -0.06786 -0.03333 D7 -0.02506 0.00145 0.00000 0.03391 0.03370 0.00864 D8 -3.10937 -0.00184 0.00000 -0.06335 -0.06343 3.11039 D9 0.02652 -0.00148 0.00000 -0.03383 -0.03387 -0.00735 D10 3.11010 0.00181 0.00000 0.05598 0.05620 -3.11689 D11 -3.11789 -0.00143 0.00000 -0.02947 -0.02963 3.13567 D12 -0.03431 0.00186 0.00000 0.06034 0.06045 0.02614 D13 -0.04158 0.00233 0.00000 0.05435 0.05416 0.01258 D14 -3.13014 -0.00089 0.00000 -0.02829 -0.02788 3.12517 D15 0.04097 -0.00227 0.00000 -0.05403 -0.05401 -0.01304 D16 3.13053 0.00080 0.00000 0.03437 0.03418 -3.11848 Item Value Threshold Converged? Maximum Force 0.005934 0.000450 NO RMS Force 0.001749 0.000300 NO Maximum Displacement 0.052987 0.001800 NO RMS Displacement 0.016303 0.001200 NO Predicted change in Energy=-5.969251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298600 0.267545 -0.162661 2 1 0 -1.365512 0.091005 -0.162511 3 6 0 0.355100 1.404065 -0.162267 4 1 0 -0.030670 2.414128 -0.161742 5 6 0 1.846046 1.104477 -0.164929 6 6 0 0.713088 -0.866330 -0.166764 7 8 0 2.006850 -0.291200 -0.157067 8 8 0 0.537353 -2.064644 -0.139332 9 8 0 2.791207 1.861044 -0.142521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081419 0.000000 3 C 1.311107 2.164401 0.000000 4 H 2.163240 2.679310 1.081225 0.000000 5 C 2.302166 3.367675 1.520750 2.288506 0.000000 6 C 1.519606 2.288468 2.298449 3.363719 2.273253 7 O 2.372199 3.393956 2.366903 3.386785 1.404932 8 O 2.477592 2.875457 3.473569 4.514703 3.428798 9 O 3.476572 4.517937 2.478676 2.875632 1.210878 6 7 8 9 6 C 0.000000 7 O 1.415871 0.000000 8 O 1.211441 2.303223 0.000000 9 O 3.428956 2.290760 4.526687 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659498 1.279895 -0.000122 2 1 0 -1.345057 2.116230 0.004522 3 6 0 0.651608 1.280796 0.000798 4 1 0 1.334252 2.119255 0.006374 5 6 0 1.136276 -0.160614 -0.009886 6 6 0 -1.136975 -0.162693 -0.012637 7 8 0 0.007196 -0.996680 -0.007238 8 8 0 -2.263043 -0.608747 0.011806 9 8 0 2.263639 -0.602047 0.010455 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6103824 2.4201503 1.7716576 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.8266896467 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.75D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000008 0.000005 -0.002003 Ang= -0.23 deg. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1087177. 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(RHF) = -372.274443132 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0097 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 0.000790987 0.000088616 -0.001766794 2 1 0.000442891 -0.000299745 0.000198576 3 6 0.000026550 0.000711767 -0.001374997 4 1 0.000349746 0.000038187 0.000249154 5 6 -0.002767380 0.002528041 0.003615537 6 6 0.002444079 0.001735727 0.004742229 7 8 -0.004765562 -0.006344515 -0.002426842 8 8 0.001105570 -0.000608246 -0.001833329 9 8 0.002373120 0.002150167 -0.001403535 ------------------------------------------------------------------- Cartesian Forces: Max 0.006344515 RMS 0.002367152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004723565 RMS 0.001383261 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 7 5 8 9 DE= -2.19D-04 DEPred=-5.97D-04 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.68D-01 DXMaxT set to 2.12D-01 ITU= 0 0 -1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00242 0.01174 0.01309 0.01911 Eigenvalues --- 0.05306 0.15620 0.15992 0.20704 0.22567 Eigenvalues --- 0.24300 0.25065 0.27657 0.28734 0.35571 Eigenvalues --- 0.37296 0.37411 0.47223 0.59483 0.82932 Eigenvalues --- 0.91112 RFO step: Lambda=-8.56028332D-05 EMin= 2.35569090D-03 Quartic linear search produced a step of -0.38540. Iteration 1 RMS(Cart)= 0.01575161 RMS(Int)= 0.00047005 Iteration 2 RMS(Cart)= 0.00039698 RMS(Int)= 0.00017756 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00017756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04359 -0.00039 0.00006 -0.00081 -0.00075 2.04284 R2 2.47763 0.00071 -0.00119 0.00150 0.00029 2.47792 R3 2.87164 0.00021 0.00016 -0.00031 -0.00003 2.87161 R4 2.04322 -0.00009 0.00036 -0.00079 -0.00042 2.04279 R5 2.87380 -0.00097 -0.00161 -0.00024 -0.00198 2.87182 R6 2.65494 0.00421 0.00878 0.00284 0.01156 2.66649 R7 2.28823 0.00317 0.00106 0.00113 0.00219 2.29042 R8 2.67561 -0.00472 -0.00435 -0.00612 -0.01038 2.66523 R9 2.28929 0.00040 -0.00057 0.00177 0.00119 2.29048 A1 2.25675 -0.00010 -0.00139 0.00253 0.00107 2.25781 A2 2.13532 -0.00085 -0.00129 -0.00200 -0.00336 2.13196 A3 1.89111 0.00095 0.00268 -0.00052 0.00230 1.89341 A4 2.25480 0.00072 -0.00002 0.00264 0.00266 2.25746 A5 1.89446 -0.00075 -0.00090 0.00031 -0.00066 1.89381 A6 2.13392 0.00003 0.00091 -0.00296 -0.00202 2.13191 A7 1.88379 -0.00102 -0.00134 -0.00270 -0.00372 1.88007 A8 2.26808 0.00033 -0.00229 0.00541 0.00363 2.27171 A9 2.13087 0.00074 0.00324 -0.00360 0.00015 2.13102 A10 1.88097 -0.00006 -0.00056 0.00032 -0.00018 1.88079 A11 2.26717 0.00145 -0.00017 0.00502 0.00451 2.27168 A12 2.13435 -0.00132 0.00045 -0.00418 -0.00406 2.13030 A13 1.87434 0.00090 -0.00023 0.00215 0.00205 1.87639 D1 -0.00004 0.00002 -0.00014 -0.00008 -0.00018 -0.00022 D2 -3.14007 0.00010 -0.00192 0.00540 0.00361 -3.13646 D3 3.13923 0.00007 0.00173 0.00243 0.00417 -3.13979 D4 -0.00080 0.00014 -0.00005 0.00791 0.00795 0.00715 D5 -3.13508 -0.00082 -0.01128 0.01403 0.00281 -3.13227 D6 -0.03333 0.00130 0.02615 0.04760 0.07388 0.04055 D7 0.00864 -0.00087 -0.01299 0.01172 -0.00117 0.00747 D8 3.11039 0.00126 0.02445 0.04529 0.06990 -3.10289 D9 -0.00735 0.00066 0.01305 -0.02527 -0.01222 -0.01957 D10 -3.11689 -0.00112 -0.02166 0.00725 -0.01450 -3.13139 D11 3.13567 0.00072 0.01142 -0.02025 -0.00877 3.12691 D12 0.02614 -0.00105 -0.02330 0.01226 -0.01105 0.01509 D13 0.01258 -0.00117 -0.02087 0.03190 0.01115 0.02374 D14 3.12517 0.00043 0.01074 0.00268 0.01330 3.13847 D15 -0.01304 0.00126 0.02082 -0.02737 -0.00660 -0.01964 D16 -3.11848 -0.00074 -0.01317 -0.05808 -0.07092 3.09379 Item Value Threshold Converged? Maximum Force 0.004724 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.063742 0.001800 NO RMS Displacement 0.015754 0.001200 NO Predicted change in Energy=-1.851386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298023 0.268323 -0.157220 2 1 0 -1.364157 0.089532 -0.159205 3 6 0 0.354511 1.405678 -0.162075 4 1 0 -0.029587 2.416112 -0.169320 5 6 0 1.844560 1.106935 -0.163452 6 6 0 0.712274 -0.866712 -0.144718 7 8 0 2.001532 -0.295017 -0.132697 8 8 0 0.540687 -2.066242 -0.173063 9 8 0 2.793068 1.861480 -0.158043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081024 0.000000 3 C 1.311259 2.164733 0.000000 4 H 2.164533 2.682192 1.081000 0.000000 5 C 2.300863 3.366154 1.519702 2.286134 0.000000 6 C 1.519592 2.286084 2.300445 3.365694 2.275457 7 O 2.367679 3.387690 2.367679 3.387773 1.411047 8 O 2.480701 2.876802 3.476925 4.518487 3.430631 9 O 3.477498 4.519106 2.480792 2.876652 1.212037 6 7 8 9 6 C 0.000000 7 O 1.410378 0.000000 8 O 1.212072 2.296288 0.000000 9 O 3.431168 2.297314 4.527742 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655745 1.280921 0.005145 2 1 0 -1.341266 2.116785 0.007535 3 6 0 0.655499 1.280768 -0.001085 4 1 0 1.340895 2.116696 -0.005392 5 6 0 1.137687 -0.160385 -0.009271 6 6 0 -1.137672 -0.160211 0.011848 7 8 0 -0.000306 -0.994186 0.019029 8 8 0 -2.263602 -0.608039 -0.017276 9 8 0 2.264128 -0.607779 -0.007000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6072696 2.4184292 1.7705926 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7645913912 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.75D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 0.000941 Ang= 0.11 deg. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1087177. 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(RHF) = -372.274505133 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0097 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 -0.000147577 -0.000410092 0.001445415 2 1 -0.000074550 0.000042772 0.000159037 3 6 0.000252494 0.000401823 -0.001774117 4 1 -0.000056746 0.000079223 -0.000200582 5 6 -0.000031510 -0.001080543 0.004726504 6 6 0.000702756 0.000203816 -0.003806236 7 8 -0.000297428 0.000766717 -0.000858408 8 8 -0.000161956 0.000122341 0.001720716 9 8 -0.000185483 -0.000126056 -0.001412330 ------------------------------------------------------------------- Cartesian Forces: Max 0.004726504 RMS 0.001370668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332983 RMS 0.000570611 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 7 5 8 9 10 DE= -6.20D-05 DEPred=-1.85D-04 R= 3.35D-01 Trust test= 3.35D-01 RLast= 1.29D-01 DXMaxT set to 2.12D-01 ITU= 0 0 0 -1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00669 0.01312 0.01808 0.03083 Eigenvalues --- 0.05606 0.14835 0.15987 0.18970 0.22507 Eigenvalues --- 0.23936 0.24853 0.27475 0.28613 0.30459 Eigenvalues --- 0.37226 0.37363 0.46767 0.59629 0.81871 Eigenvalues --- 0.89841 RFO step: Lambda=-2.62651356D-04 EMin= 1.94546447D-03 Quartic linear search produced a step of -0.39879. Iteration 1 RMS(Cart)= 0.01686925 RMS(Int)= 0.00055912 Iteration 2 RMS(Cart)= 0.00044378 RMS(Int)= 0.00028352 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00028352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04284 0.00007 0.00030 -0.00145 -0.00116 2.04168 R2 2.47792 0.00019 -0.00011 -0.00067 -0.00083 2.47709 R3 2.87161 -0.00003 0.00001 -0.00067 -0.00076 2.87085 R4 2.04279 0.00010 0.00017 -0.00099 -0.00082 2.04197 R5 2.87182 -0.00009 0.00079 -0.00324 -0.00238 2.86944 R6 2.66649 -0.00094 -0.00461 0.01718 0.01266 2.67916 R7 2.29042 -0.00023 -0.00087 0.00277 0.00189 2.29231 R8 2.66523 -0.00039 0.00414 -0.01837 -0.01425 2.65097 R9 2.29048 -0.00014 -0.00048 0.00232 0.00185 2.29233 A1 2.25781 0.00004 -0.00043 0.00234 0.00190 2.25971 A2 2.13196 0.00015 0.00134 -0.00527 -0.00394 2.12801 A3 1.89341 -0.00019 -0.00092 0.00294 0.00204 1.89545 A4 2.25746 0.00010 -0.00106 0.00485 0.00370 2.26116 A5 1.89381 -0.00025 0.00026 -0.00003 0.00039 1.89420 A6 2.13191 0.00016 0.00080 -0.00480 -0.00408 2.12782 A7 1.88007 0.00034 0.00148 -0.00738 -0.00635 1.87372 A8 2.27171 -0.00018 -0.00145 0.00980 0.00743 2.27914 A9 2.13102 -0.00012 -0.00006 -0.00053 -0.00149 2.12953 A10 1.88079 0.00011 0.00007 -0.00047 -0.00080 1.87999 A11 2.27168 -0.00021 -0.00180 0.00862 0.00637 2.27805 A12 2.13030 0.00014 0.00162 -0.00702 -0.00582 2.12447 A13 1.87639 0.00001 -0.00082 0.00434 0.00383 1.88022 D1 -0.00022 -0.00017 0.00007 0.00066 0.00071 0.00049 D2 -3.13646 -0.00073 -0.00144 -0.00586 -0.00735 3.13937 D3 -3.13979 -0.00056 -0.00166 -0.00438 -0.00603 3.13737 D4 0.00715 -0.00112 -0.00317 -0.01090 -0.01409 -0.00694 D5 -3.13227 0.00037 -0.00112 0.02105 0.02002 -3.11225 D6 0.04055 -0.00108 -0.02946 -0.02115 -0.05079 -0.01023 D7 0.00747 0.00073 0.00047 0.02566 0.02616 0.03362 D8 -3.10289 -0.00073 -0.02788 -0.01653 -0.04465 3.13564 D9 -0.01957 0.00116 0.00487 -0.00694 -0.00199 -0.02156 D10 -3.13139 -0.00057 0.00578 -0.08056 -0.07491 3.07689 D11 3.12691 0.00065 0.00350 -0.01293 -0.00934 3.11757 D12 0.01509 -0.00109 0.00441 -0.08656 -0.08226 -0.06717 D13 0.02374 -0.00067 -0.00445 0.02307 0.01860 0.04234 D14 3.13847 0.00090 -0.00530 0.08971 0.08410 -3.06062 D15 -0.01964 0.00003 0.00263 -0.02937 -0.02673 -0.04637 D16 3.09379 0.00133 0.02828 0.00900 0.03680 3.13058 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.062010 0.001800 NO RMS Displacement 0.016844 0.001200 NO Predicted change in Energy=-1.842115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297549 0.269375 -0.162893 2 1 0 -1.362477 0.087313 -0.171448 3 6 0 0.353275 1.407189 -0.155215 4 1 0 -0.028236 2.418163 -0.155304 5 6 0 1.842521 1.111182 -0.141363 6 6 0 0.711665 -0.866149 -0.164692 7 8 0 1.993341 -0.298227 -0.112552 8 8 0 0.546038 -2.067838 -0.165471 9 8 0 2.796284 1.859079 -0.190858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080412 0.000000 3 C 1.310820 2.164749 0.000000 4 H 2.165612 2.685763 1.080564 0.000000 5 C 2.299783 3.364703 1.518443 2.282132 0.000000 6 C 1.519187 2.282805 2.301434 3.366637 2.277985 7 O 2.360695 3.378405 2.366449 3.386352 1.417748 8 O 2.484795 2.878739 3.480384 4.522621 3.433310 9 O 3.478469 4.520489 2.484708 2.879540 1.213039 6 7 8 9 6 C 0.000000 7 O 1.402835 0.000000 8 O 1.213050 2.286702 0.000000 9 O 3.431208 2.303220 4.526028 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651724 1.282213 -0.001695 2 1 0 -1.337848 2.116772 -0.007784 3 6 0 0.659052 1.281161 0.009080 4 1 0 1.347819 2.113739 0.014702 5 6 0 1.140401 -0.158946 0.017013 6 6 0 -1.137403 -0.157212 -0.011699 7 8 0 -0.008826 -0.988889 0.039037 8 8 0 -2.263082 -0.609212 -0.017358 9 8 0 2.262917 -0.616125 -0.032067 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6005171 2.4186285 1.7706801 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.7745424030 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.75D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000015 0.000994 Ang= 0.11 deg. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1087177. 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(RHF) = -372.274249701 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0097 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 -0.001587096 -0.001683291 -0.002217983 2 1 -0.000813990 0.000497583 -0.000336904 3 6 0.000979281 0.001701518 0.001811273 4 1 -0.000767894 0.000239992 0.000053852 5 6 0.002533761 -0.006420186 -0.004703386 6 6 -0.001948872 -0.002602218 0.006269892 7 8 0.006319048 0.008689841 -0.001619181 8 8 -0.001792018 0.001315343 -0.001808409 9 8 -0.002922219 -0.001738583 0.002550845 ------------------------------------------------------------------- Cartesian Forces: Max 0.008689841 RMS 0.003237903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006124392 RMS 0.001851673 Search for a local minimum. Step number 11 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 7 5 8 9 11 10 DE= 2.55D-04 DEPred=-1.84D-04 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.69D-01 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 -1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00715 0.01318 0.01839 0.05076 Eigenvalues --- 0.05902 0.14868 0.15987 0.19760 0.22582 Eigenvalues --- 0.24213 0.24773 0.27696 0.28746 0.36680 Eigenvalues --- 0.37247 0.37734 0.45029 0.59573 0.83594 Eigenvalues --- 0.87871 RFO step: Lambda=-2.70139783D-04 EMin= 2.69521920D-03 Quartic linear search produced a step of -0.70731. Iteration 1 RMS(Cart)= 0.04162654 RMS(Int)= 0.00209846 Iteration 2 RMS(Cart)= 0.00260744 RMS(Int)= 0.00066945 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00066943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04168 0.00072 0.00082 0.00082 0.00164 2.04332 R2 2.47709 0.00052 0.00059 -0.00011 0.00079 2.47788 R3 2.87085 0.00014 0.00054 0.00034 0.00095 2.87180 R4 2.04197 0.00050 0.00058 0.00099 0.00158 2.04355 R5 2.86944 0.00105 0.00168 -0.00071 0.00111 2.87055 R6 2.67916 -0.00612 -0.00896 -0.00733 -0.01651 2.66264 R7 2.29231 -0.00347 -0.00134 -0.00086 -0.00220 2.29011 R8 2.65097 0.00566 0.01008 -0.00342 0.00639 2.65736 R9 2.29233 -0.00106 -0.00131 -0.00189 -0.00320 2.28913 A1 2.25971 0.00001 -0.00134 -0.00232 -0.00321 2.25650 A2 2.12801 0.00129 0.00279 0.00239 0.00564 2.13365 A3 1.89545 -0.00129 -0.00144 -0.00006 -0.00242 1.89303 A4 2.26116 -0.00064 -0.00262 -0.00145 -0.00364 2.25752 A5 1.89420 -0.00003 -0.00028 -0.00269 -0.00382 1.89038 A6 2.12782 0.00066 0.00289 0.00411 0.00743 2.13526 A7 1.87372 0.00244 0.00449 0.00489 0.00825 1.88197 A8 2.27914 -0.00161 -0.00525 -0.00687 -0.01115 2.26799 A9 2.12953 -0.00076 0.00106 0.00166 0.00369 2.13322 A10 1.87999 0.00038 0.00056 0.00198 0.00144 1.88144 A11 2.27805 -0.00242 -0.00451 -0.00526 -0.00861 2.26944 A12 2.12447 0.00211 0.00412 0.00248 0.00776 2.13223 A13 1.88022 -0.00146 -0.00271 0.00069 -0.00469 1.87553 D1 0.00049 0.00021 -0.00050 0.00023 -0.00021 0.00028 D2 3.13937 0.00069 0.00520 -0.01115 -0.00579 3.13358 D3 3.13737 0.00089 0.00426 0.00378 0.00818 -3.13763 D4 -0.00694 0.00137 0.00997 -0.00760 0.00260 -0.00434 D5 -3.11225 -0.00102 -0.01416 -0.04817 -0.06215 3.10878 D6 -0.01023 0.00142 0.03592 -0.07191 -0.03592 -0.04616 D7 0.03362 -0.00163 -0.01850 -0.05138 -0.06980 -0.03618 D8 3.13564 0.00080 0.03158 -0.07512 -0.04358 3.09207 D9 -0.02156 -0.00081 0.00141 0.06346 0.06503 0.04347 D10 3.07689 0.00105 0.05298 0.05490 0.10790 -3.09840 D11 3.11757 -0.00038 0.00661 0.05311 0.05990 -3.10572 D12 -0.06717 0.00148 0.05818 0.04455 0.10276 0.03560 D13 0.04234 -0.00029 -0.01316 -0.09441 -0.10752 -0.06518 D14 -3.06062 -0.00192 -0.05948 -0.08648 -0.14591 3.07666 D15 -0.04637 0.00108 0.01891 0.09026 0.10900 0.06263 D16 3.13058 -0.00097 -0.02603 0.11169 0.08571 -3.06689 Item Value Threshold Converged? Maximum Force 0.006124 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.183571 0.001800 NO RMS Displacement 0.041681 0.001200 NO Predicted change in Energy=-1.975071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296840 0.268458 -0.165213 2 1 0 -1.363314 0.090147 -0.163130 3 6 0 0.354732 1.406350 -0.166564 4 1 0 -0.030293 2.416883 -0.165658 5 6 0 1.843323 1.103907 -0.157871 6 6 0 0.714922 -0.865463 -0.161789 7 8 0 1.999538 -0.295457 -0.209693 8 8 0 0.542327 -2.063501 -0.113808 9 8 0 2.790469 1.858765 -0.116068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081280 0.000000 3 C 1.311239 2.164275 0.000000 4 H 2.164897 2.681539 1.081399 0.000000 5 C 2.297461 3.363073 1.519029 2.287882 0.000000 6 C 1.519689 2.287413 2.300195 3.365882 2.269741 7 O 2.365023 3.385208 2.367149 3.388059 1.409010 8 O 2.478886 2.876126 3.475318 4.517126 3.424471 9 O 3.473179 4.514880 2.477911 2.875875 1.211876 6 7 8 9 6 C 0.000000 7 O 1.406214 0.000000 8 O 1.211357 2.293171 0.000000 9 O 3.425114 2.296739 4.520875 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653627 1.280582 -0.005687 2 1 0 -1.338110 2.117615 -0.000751 3 6 0 0.657611 1.280268 -0.006762 4 1 0 1.343429 2.116367 -0.002717 5 6 0 1.134502 -0.161956 -0.003132 6 6 0 -1.135234 -0.160773 -0.007525 7 8 0 -0.002431 -0.992416 -0.058168 8 8 0 -2.260773 -0.606213 0.038625 9 8 0 2.260101 -0.609209 0.037307 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6065605 2.4249690 1.7751348 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.0061463844 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.75D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000002 0.000457 Ang= -0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000007 -0.000538 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=1087177. 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(RHF) = -372.274422434 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0097 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 -0.000933879 0.000021195 -0.000165035 2 1 0.000215939 -0.000167256 -0.000031565 3 6 -0.000369938 -0.000309033 0.000901804 4 1 0.000357885 -0.000254910 0.000114855 5 6 0.000390782 0.002020409 -0.001974106 6 6 -0.002857615 -0.000162110 0.000267764 7 8 0.002801992 0.000827530 0.002131796 8 8 -0.000223891 -0.001749360 -0.000951963 9 8 0.000618726 -0.000226466 -0.000293550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857615 RMS 0.001158551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003270261 RMS 0.000795905 Search for a local minimum. Step number 12 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 7 5 8 9 11 12 10 DE= 8.27D-05 DEPred=-1.98D-04 R=-4.19D-01 Trust test=-4.19D-01 RLast= 2.47D-01 DXMaxT set to 5.30D-02 ITU= -1 -1 0 0 0 -1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58878. Iteration 1 RMS(Cart)= 0.01955728 RMS(Int)= 0.00045672 Iteration 2 RMS(Cart)= 0.00057925 RMS(Int)= 0.00008850 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04332 -0.00019 -0.00028 0.00000 -0.00028 2.04304 R2 2.47788 0.00083 0.00002 0.00000 -0.00002 2.47787 R3 2.87180 0.00009 -0.00011 0.00000 -0.00014 2.87165 R4 2.04355 -0.00037 -0.00044 0.00000 -0.00044 2.04310 R5 2.87055 0.00070 0.00075 0.00000 0.00076 2.87131 R6 2.66264 0.00073 0.00227 0.00000 0.00231 2.66495 R7 2.29011 0.00033 0.00018 0.00000 0.00018 2.29029 R8 2.65736 0.00327 0.00463 0.00000 0.00465 2.66201 R9 2.28913 0.00172 0.00080 0.00000 0.00080 2.28993 A1 2.25650 0.00022 0.00077 0.00000 0.00072 2.25722 A2 2.13365 -0.00019 -0.00100 0.00000 -0.00105 2.13260 A3 1.89303 -0.00002 0.00023 0.00000 0.00033 1.89335 A4 2.25752 -0.00023 -0.00004 0.00000 -0.00010 2.25742 A5 1.89038 0.00096 0.00202 0.00000 0.00216 1.89254 A6 2.13526 -0.00073 -0.00197 0.00000 -0.00204 2.13322 A7 1.88197 -0.00063 -0.00112 0.00000 -0.00086 1.88111 A8 2.26799 0.00097 0.00219 0.00000 0.00211 2.27010 A9 2.13322 -0.00034 -0.00130 0.00000 -0.00138 2.13184 A10 1.88144 -0.00050 -0.00038 0.00000 -0.00016 1.88128 A11 2.26944 0.00031 0.00132 0.00000 0.00131 2.27075 A12 2.13223 0.00019 -0.00114 0.00000 -0.00115 2.13108 A13 1.87553 0.00026 0.00051 0.00000 0.00085 1.87638 D1 0.00028 0.00003 -0.00030 0.00000 -0.00029 -0.00001 D2 3.13358 0.00050 0.00774 0.00000 0.00773 3.14131 D3 -3.13763 -0.00010 -0.00127 0.00000 -0.00126 -3.13890 D4 -0.00434 0.00037 0.00677 0.00000 0.00676 0.00243 D5 3.10878 0.00016 0.02480 0.00000 0.02480 3.13359 D6 -0.04616 0.00038 0.05105 0.00000 0.05105 0.00489 D7 -0.03618 0.00028 0.02570 0.00000 0.02569 -0.01048 D8 3.09207 0.00050 0.05195 0.00000 0.05194 -3.13918 D9 0.04347 -0.00087 -0.03712 0.00000 -0.03711 0.00636 D10 -3.09840 -0.00025 -0.01942 0.00000 -0.01942 -3.11782 D11 -3.10572 -0.00044 -0.02977 0.00000 -0.02976 -3.13548 D12 0.03560 0.00018 -0.01207 0.00000 -0.01208 0.02352 D13 -0.06518 0.00104 0.05235 0.00000 0.05237 -0.01281 D14 3.07666 0.00048 0.03639 0.00000 0.03639 3.11305 D15 0.06263 -0.00081 -0.04844 0.00000 -0.04842 0.01420 D16 -3.06689 -0.00101 -0.07213 0.00000 -0.07214 -3.13903 Item Value Threshold Converged? Maximum Force 0.003270 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.085549 0.001800 NO RMS Displacement 0.019530 0.001200 NO Predicted change in Energy=-7.867814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297436 0.268366 -0.160467 2 1 0 -1.363714 0.089785 -0.160745 3 6 0 0.354643 1.405954 -0.163920 4 1 0 -0.029947 2.416395 -0.167817 5 6 0 1.844164 1.105971 -0.161188 6 6 0 0.713390 -0.866261 -0.151706 7 8 0 2.001187 -0.295489 -0.164423 8 8 0 0.540591 -2.065651 -0.148657 9 8 0 2.791986 1.861017 -0.140873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081129 0.000000 3 C 1.311230 2.164500 0.000000 4 H 2.164632 2.681809 1.081164 0.000000 5 C 2.299572 3.364983 1.519430 2.286820 0.000000 6 C 1.519613 2.286584 2.300394 3.365805 2.273421 7 O 2.366774 3.386888 2.367703 3.388190 1.410233 8 O 2.479933 2.876183 3.476615 4.518254 3.429089 9 O 3.475838 4.517466 2.479567 2.876192 1.211971 6 7 8 9 6 C 0.000000 7 O 1.408675 0.000000 8 O 1.211778 2.295009 0.000000 9 O 3.429100 2.297049 4.526319 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654795 1.280695 0.000678 2 1 0 -1.339859 2.117065 0.004100 3 6 0 0.656428 1.280501 -0.003432 4 1 0 1.341936 2.116560 -0.004317 5 6 0 1.136686 -0.161029 -0.006726 6 6 0 -1.136709 -0.160476 0.003897 7 8 0 -0.001233 -0.994012 -0.012734 8 8 0 -2.263275 -0.606853 0.005718 9 8 0 2.263041 -0.608106 0.011231 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6108733 2.4203488 1.7717754 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.8541772606 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.75D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000206 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000002 -0.000251 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=1087177. 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(RHF) = -372.274582625 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0097 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 -0.000431711 -0.000239901 0.000786788 2 1 0.000048068 -0.000051485 0.000080560 3 6 0.000031651 0.000130752 -0.000666457 4 1 0.000119874 -0.000055237 -0.000071297 5 6 0.000114984 0.000070071 0.001948832 6 6 -0.000759168 0.000024983 -0.002144468 7 8 0.000864955 0.000872732 0.000421897 8 8 -0.000143249 -0.000600363 0.000598111 9 8 0.000154596 -0.000151552 -0.000953965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002144468 RMS 0.000713219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035672 RMS 0.000350297 Search for a local minimum. Step number 13 out of a maximum of 48 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 3 4 7 5 8 9 11 10 12 13 ITU= 0 -1 -1 0 0 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00706 0.00851 0.01499 0.01834 0.05200 Eigenvalues --- 0.06060 0.15330 0.15985 0.20662 0.22680 Eigenvalues --- 0.24205 0.24651 0.27718 0.28771 0.37139 Eigenvalues --- 0.37286 0.40343 0.45513 0.59112 0.84699 Eigenvalues --- 0.89244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.44959642D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00012 -0.00012 Iteration 1 RMS(Cart)= 0.00671019 RMS(Int)= 0.00006782 Iteration 2 RMS(Cart)= 0.00006845 RMS(Int)= 0.00001694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 -0.00004 0.00000 0.00002 0.00002 2.04306 R2 2.47787 0.00046 0.00000 0.00037 0.00037 2.47824 R3 2.87165 -0.00001 0.00000 -0.00002 -0.00003 2.87163 R4 2.04310 -0.00009 0.00000 0.00000 0.00000 2.04310 R5 2.87131 0.00020 0.00000 0.00018 0.00018 2.87149 R6 2.66495 -0.00031 0.00000 -0.00135 -0.00134 2.66361 R7 2.29029 0.00001 0.00000 0.00005 0.00005 2.29035 R8 2.66201 0.00104 0.00000 0.00223 0.00223 2.66424 R9 2.28993 0.00062 0.00000 0.00031 0.00031 2.29024 A1 2.25722 0.00012 0.00000 0.00017 0.00017 2.25739 A2 2.13260 0.00000 0.00000 -0.00003 -0.00002 2.13258 A3 1.89335 -0.00012 0.00000 -0.00013 -0.00015 1.89321 A4 2.25742 -0.00002 0.00000 0.00007 0.00007 2.25749 A5 1.89254 0.00022 0.00000 0.00031 0.00032 1.89286 A6 2.13322 -0.00020 0.00000 -0.00038 -0.00039 2.13284 A7 1.88111 -0.00007 0.00000 0.00027 0.00022 1.88133 A8 2.27010 0.00029 0.00000 0.00037 0.00032 2.27042 A9 2.13184 -0.00021 0.00000 -0.00036 -0.00041 2.13143 A10 1.88128 -0.00015 0.00000 -0.00035 -0.00039 1.88090 A11 2.27075 0.00001 0.00000 0.00004 0.00003 2.27078 A12 2.13108 0.00014 0.00000 0.00044 0.00043 2.13151 A13 1.87638 0.00012 0.00000 0.00012 0.00011 1.87649 D1 -0.00001 -0.00009 0.00000 -0.00011 -0.00012 -0.00013 D2 3.14131 -0.00023 0.00000 0.00044 0.00044 -3.14143 D3 -3.13890 -0.00037 0.00000 -0.00305 -0.00305 3.14124 D4 0.00243 -0.00051 0.00000 -0.00249 -0.00249 -0.00007 D5 3.13359 0.00028 0.00000 0.00807 0.00807 -3.14153 D6 0.00489 -0.00048 0.00001 -0.00410 -0.00409 0.00080 D7 -0.01048 0.00054 0.00000 0.01075 0.01075 0.00027 D8 -3.13918 -0.00022 0.00001 -0.00142 -0.00141 -3.14059 D9 0.00636 0.00033 0.00000 -0.00651 -0.00651 -0.00015 D10 -3.11782 -0.00044 0.00000 -0.02551 -0.02552 3.13984 D11 -3.13548 0.00020 0.00000 -0.00600 -0.00600 -3.14148 D12 0.02352 -0.00057 0.00000 -0.02500 -0.02501 -0.00149 D13 -0.01281 0.00002 0.00001 0.01312 0.01313 0.00032 D14 3.11305 0.00073 0.00000 0.03031 0.03031 -3.13983 D15 0.01420 -0.00032 -0.00001 -0.01455 -0.01456 -0.00036 D16 -3.13903 0.00037 -0.00001 -0.00357 -0.00358 3.14057 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.026619 0.001800 NO RMS Displacement 0.006709 0.001200 NO Predicted change in Energy=-3.206932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297729 0.268189 -0.160694 2 1 0 -1.364010 0.089601 -0.164212 3 6 0 0.354640 1.405844 -0.160967 4 1 0 -0.029704 2.416379 -0.164877 5 6 0 1.844291 1.106062 -0.154988 6 6 0 0.713061 -0.866468 -0.154612 7 8 0 2.001734 -0.294633 -0.151031 8 8 0 0.540239 -2.066025 -0.153455 9 8 0 2.792343 1.861138 -0.154959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081139 0.000000 3 C 1.311428 2.164778 0.000000 4 H 2.164849 2.682213 1.081164 0.000000 5 C 2.300068 3.365483 1.519528 2.286675 0.000000 6 C 1.519599 2.286566 2.300415 3.365842 2.273886 7 O 2.367360 3.387631 2.367413 3.387701 1.409522 8 O 2.480080 2.876283 3.476834 4.518507 3.429678 9 O 3.476502 4.518152 2.479864 2.876168 1.211999 6 7 8 9 6 C 0.000000 7 O 1.409854 0.000000 8 O 1.211943 2.296476 0.000000 9 O 3.429760 2.296177 4.527095 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655545 1.280660 0.000035 2 1 0 -1.340877 2.116830 -0.000370 3 6 0 0.655883 1.280642 0.000155 4 1 0 1.341336 2.116747 -0.000232 5 6 0 1.136830 -0.160766 0.000559 6 6 0 -1.137056 -0.160634 0.000254 7 8 0 0.000044 -0.994114 0.000869 8 8 0 -2.263640 -0.607415 -0.000698 9 8 0 2.263455 -0.607595 -0.000848 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6107989 2.4195596 1.7712725 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.8247765546 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.75D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000158 Ang= 0.02 deg. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=1087177. 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(RHF) = -372.274613329 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0097 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 -0.000146983 -0.000003486 0.000012653 2 1 0.000057688 -0.000035430 -0.000003304 3 6 -0.000077615 -0.000004580 0.000040760 4 1 0.000075415 -0.000058126 0.000009496 5 6 0.000023364 0.000396018 -0.000170519 6 6 -0.000096842 0.000093965 -0.000051187 7 8 0.000012653 -0.000261612 0.000048771 8 8 0.000059784 -0.000099623 0.000034581 9 8 0.000092536 -0.000027127 0.000078749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396018 RMS 0.000114129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238120 RMS 0.000067882 Search for a local minimum. Step number 14 out of a maximum of 48 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 3 4 7 5 8 9 11 10 12 13 14 DE= -3.07D-05 DEPred=-3.21D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 8.9191D-02 1.6138D-01 Trust test= 9.57D-01 RLast= 5.38D-02 DXMaxT set to 8.92D-02 ITU= 1 0 -1 -1 0 0 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00706 0.00879 0.01545 0.01834 0.05559 Eigenvalues --- 0.06127 0.15552 0.15984 0.21212 0.22786 Eigenvalues --- 0.24164 0.24592 0.27732 0.28764 0.37148 Eigenvalues --- 0.37302 0.40698 0.46323 0.58694 0.84749 Eigenvalues --- 0.90909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.61081272D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95925 0.04341 -0.00266 Iteration 1 RMS(Cart)= 0.00058087 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04306 -0.00005 0.00000 -0.00013 -0.00013 2.04293 R2 2.47824 0.00010 -0.00002 0.00017 0.00015 2.47839 R3 2.87163 0.00001 0.00000 0.00005 0.00005 2.87167 R4 2.04310 -0.00008 0.00000 -0.00021 -0.00021 2.04289 R5 2.87149 0.00007 -0.00001 0.00028 0.00027 2.87176 R6 2.66361 0.00024 0.00006 0.00075 0.00081 2.66442 R7 2.29035 0.00006 0.00000 -0.00001 -0.00001 2.29034 R8 2.66424 0.00002 -0.00008 0.00012 0.00004 2.66427 R9 2.29024 0.00009 -0.00001 0.00010 0.00009 2.29033 A1 2.25739 0.00006 -0.00001 0.00039 0.00038 2.25777 A2 2.13258 -0.00004 0.00000 -0.00022 -0.00022 2.13236 A3 1.89321 -0.00002 0.00001 -0.00016 -0.00016 1.89305 A4 2.25749 0.00002 0.00000 0.00021 0.00020 2.25769 A5 1.89286 0.00007 -0.00001 0.00033 0.00032 1.89318 A6 2.13284 -0.00009 0.00001 -0.00054 -0.00053 2.13231 A7 1.88133 -0.00011 -0.00001 -0.00037 -0.00038 1.88094 A8 2.27042 0.00015 -0.00001 0.00072 0.00072 2.27114 A9 2.13143 -0.00003 0.00001 -0.00035 -0.00033 2.13110 A10 1.88090 0.00002 0.00002 0.00019 0.00020 1.88110 A11 2.27078 0.00007 0.00000 0.00030 0.00030 2.27108 A12 2.13151 -0.00010 -0.00002 -0.00048 -0.00050 2.13101 A13 1.87649 0.00004 0.00000 0.00002 0.00002 1.87650 D1 -0.00013 0.00001 0.00000 0.00014 0.00015 0.00002 D2 -3.14143 0.00000 0.00000 -0.00027 -0.00027 3.14148 D3 3.14124 0.00002 0.00012 0.00044 0.00056 -3.14139 D4 -0.00007 0.00001 0.00012 0.00002 0.00014 0.00007 D5 -3.14153 0.00002 -0.00026 0.00031 0.00005 -3.14148 D6 0.00080 -0.00002 0.00030 -0.00117 -0.00087 -0.00007 D7 0.00027 0.00000 -0.00037 0.00005 -0.00032 -0.00006 D8 -3.14059 -0.00003 0.00020 -0.00144 -0.00124 3.14136 D9 -0.00015 -0.00003 0.00017 -0.00008 0.00009 -0.00007 D10 3.13984 0.00005 0.00099 0.00077 0.00176 -3.14159 D11 -3.14148 -0.00003 0.00017 -0.00046 -0.00030 3.14141 D12 -0.00149 0.00005 0.00099 0.00039 0.00137 -0.00011 D13 0.00032 0.00003 -0.00040 0.00011 -0.00029 0.00003 D14 -3.13983 -0.00004 -0.00114 -0.00066 -0.00180 3.14156 D15 -0.00036 -0.00002 0.00046 -0.00010 0.00037 0.00001 D16 3.14057 0.00001 -0.00005 0.00124 0.00120 -3.14142 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.001806 0.001800 NO RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-4.534667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298017 0.268207 -0.160936 2 1 0 -1.364179 0.089315 -0.164049 3 6 0 0.354488 1.405875 -0.161241 4 1 0 -0.029527 2.416415 -0.164656 5 6 0 1.844351 1.106420 -0.155549 6 6 0 0.712871 -0.866398 -0.154917 7 8 0 2.001638 -0.294724 -0.151840 8 8 0 0.540485 -2.066066 -0.152603 9 8 0 2.792755 1.861044 -0.154003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 C 1.311508 2.164984 0.000000 4 H 2.164925 2.682665 1.081050 0.000000 5 C 2.300516 3.365894 1.519671 2.286393 0.000000 6 C 1.519625 2.286396 2.300370 3.365726 2.274260 7 O 2.367570 3.387678 2.367537 3.387635 1.409949 8 O 2.480319 2.876377 3.476930 4.518594 3.429976 9 O 3.477075 4.518764 2.480399 2.876426 1.211994 6 7 8 9 6 C 0.000000 7 O 1.409873 0.000000 8 O 1.211992 2.296219 0.000000 9 O 3.429994 2.296346 4.527131 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655825 1.280865 -0.000068 2 1 0 -1.341445 2.116711 0.000022 3 6 0 0.655682 1.280867 0.000019 4 1 0 1.341220 2.116755 0.000215 5 6 0 1.137161 -0.160514 -0.000022 6 6 0 -1.137099 -0.160535 -0.000068 7 8 0 -0.000008 -0.994062 -0.000049 8 8 0 -2.263517 -0.607867 0.000087 9 8 0 2.263614 -0.607766 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6089129 2.4193830 1.7710421 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.8065949151 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.75D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1087177. 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(RHF) = -372.274613676 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0097 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 0.000090871 0.000045007 0.000006795 2 1 -0.000014855 0.000002308 -0.000004114 3 6 0.000012638 -0.000065409 0.000004015 4 1 -0.000013912 0.000033159 -0.000007368 5 6 -0.000025761 -0.000106651 0.000007260 6 6 0.000044454 0.000001134 0.000011696 7 8 -0.000046384 0.000098086 -0.000007622 8 8 -0.000026406 -0.000014026 -0.000007777 9 8 -0.000020646 0.000006392 -0.000002884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106651 RMS 0.000040295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083665 RMS 0.000024638 Search for a local minimum. Step number 15 out of a maximum of 48 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 3 4 7 5 8 9 11 10 12 13 14 15 DE= -3.47D-07 DEPred=-4.53D-07 R= 7.65D-01 Trust test= 7.65D-01 RLast= 3.92D-03 DXMaxT set to 8.92D-02 ITU= 0 1 0 -1 -1 0 0 0 -1 -1 0 1 0 1 0 Eigenvalues --- 0.00708 0.00871 0.01572 0.01835 0.05606 Eigenvalues --- 0.06113 0.15379 0.15991 0.21478 0.22833 Eigenvalues --- 0.24259 0.26286 0.28248 0.30017 0.37155 Eigenvalues --- 0.37802 0.41228 0.47543 0.60065 0.84735 Eigenvalues --- 0.91374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.70085944D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78848 0.20243 0.00873 0.00036 Iteration 1 RMS(Cart)= 0.00012910 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 0.00001 0.00003 0.00000 0.00003 2.04295 R2 2.47839 -0.00007 -0.00004 -0.00007 -0.00010 2.47829 R3 2.87167 -0.00002 -0.00001 -0.00004 -0.00005 2.87163 R4 2.04289 0.00004 0.00005 0.00002 0.00007 2.04296 R5 2.87176 -0.00005 -0.00006 -0.00007 -0.00013 2.87163 R6 2.66442 -0.00008 -0.00016 -0.00006 -0.00022 2.66420 R7 2.29034 -0.00001 0.00000 0.00000 0.00000 2.29034 R8 2.66427 -0.00003 -0.00003 -0.00004 -0.00007 2.66421 R9 2.29033 0.00002 -0.00002 0.00005 0.00003 2.29036 A1 2.25777 -0.00001 -0.00008 0.00003 -0.00005 2.25772 A2 2.13236 0.00000 0.00005 -0.00006 -0.00001 2.13235 A3 1.89305 0.00002 0.00003 0.00003 0.00007 1.89312 A4 2.25769 0.00001 -0.00004 0.00007 0.00002 2.25772 A5 1.89318 -0.00002 -0.00007 0.00002 -0.00005 1.89313 A6 2.13231 0.00001 0.00012 -0.00009 0.00003 2.13234 A7 1.88094 0.00002 0.00008 -0.00004 0.00004 1.88098 A8 2.27114 -0.00003 -0.00016 0.00006 -0.00009 2.27105 A9 2.13110 0.00001 0.00007 -0.00002 0.00006 2.13116 A10 1.88110 -0.00003 -0.00004 -0.00008 -0.00011 1.88098 A11 2.27108 -0.00001 -0.00006 0.00003 -0.00004 2.27104 A12 2.13101 0.00004 0.00010 0.00005 0.00015 2.13116 A13 1.87650 0.00001 0.00000 0.00007 0.00007 1.87657 D1 0.00002 0.00000 -0.00003 0.00005 0.00002 0.00004 D2 3.14148 0.00000 0.00005 0.00010 0.00015 -3.14155 D3 -3.14139 -0.00001 -0.00009 -0.00023 -0.00032 3.14148 D4 0.00007 0.00000 -0.00001 -0.00017 -0.00018 -0.00011 D5 -3.14148 -0.00001 -0.00009 -0.00007 -0.00016 3.14155 D6 -0.00007 0.00000 0.00020 -0.00015 0.00005 -0.00002 D7 -0.00006 0.00000 -0.00004 0.00019 0.00015 0.00009 D8 3.14136 0.00001 0.00026 0.00010 0.00036 -3.14147 D9 -0.00007 0.00000 0.00005 0.00011 0.00016 0.00009 D10 -3.14159 0.00000 -0.00013 0.00026 0.00013 -3.14146 D11 3.14141 0.00001 0.00013 0.00016 0.00028 -3.14149 D12 -0.00011 0.00000 -0.00006 0.00031 0.00025 0.00014 D13 0.00003 0.00000 -0.00008 0.00002 -0.00006 -0.00003 D14 3.14156 0.00000 0.00009 -0.00012 -0.00003 3.14152 D15 0.00001 0.00000 0.00007 -0.00011 -0.00004 -0.00003 D16 -3.14142 0.00000 -0.00019 -0.00004 -0.00023 3.14154 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-3.284474D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3115 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.5196 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5197 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4099 -DE/DX = -0.0001 ! ! R7 R(5,9) 1.212 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4099 -DE/DX = 0.0 ! ! R9 R(6,8) 1.212 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.361 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.1752 -DE/DX = 0.0 ! ! A3 A(3,1,6) 108.4639 -DE/DX = 0.0 ! ! A4 A(1,3,4) 129.3563 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.4713 -DE/DX = 0.0 ! ! A6 A(4,3,5) 122.1724 -DE/DX = 0.0 ! ! A7 A(3,5,7) 107.7701 -DE/DX = 0.0 ! ! A8 A(3,5,9) 130.1267 -DE/DX = 0.0 ! ! A9 A(7,5,9) 122.1032 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.7789 -DE/DX = 0.0 ! ! A11 A(1,6,8) 130.1232 -DE/DX = 0.0 ! ! A12 A(7,6,8) 122.0979 -DE/DX = 0.0 ! ! A13 A(5,7,6) 107.5158 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0012 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -180.0064 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0116 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0041 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0064 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -0.004 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -0.0032 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -180.0136 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) -0.0038 -DE/DX = 0.0 ! ! D10 D(1,3,5,9) -179.9996 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) -180.0107 -DE/DX = 0.0 ! ! D12 D(4,3,5,9) -0.0064 -DE/DX = 0.0 ! ! D13 D(3,5,7,6) 0.0017 -DE/DX = 0.0 ! ! D14 D(9,5,7,6) 179.9979 -DE/DX = 0.0 ! ! D15 D(1,6,7,5) 0.0007 -DE/DX = 0.0 ! ! D16 D(8,6,7,5) 180.01 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298017 0.268207 -0.160936 2 1 0 -1.364179 0.089315 -0.164049 3 6 0 0.354488 1.405875 -0.161241 4 1 0 -0.029527 2.416415 -0.164656 5 6 0 1.844351 1.106420 -0.155549 6 6 0 0.712871 -0.866398 -0.154917 7 8 0 2.001638 -0.294724 -0.151840 8 8 0 0.540485 -2.066066 -0.152603 9 8 0 2.792755 1.861044 -0.154003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 C 1.311508 2.164984 0.000000 4 H 2.164925 2.682665 1.081050 0.000000 5 C 2.300516 3.365894 1.519671 2.286393 0.000000 6 C 1.519625 2.286396 2.300370 3.365726 2.274260 7 O 2.367570 3.387678 2.367537 3.387635 1.409949 8 O 2.480319 2.876377 3.476930 4.518594 3.429976 9 O 3.477075 4.518764 2.480399 2.876426 1.211994 6 7 8 9 6 C 0.000000 7 O 1.409873 0.000000 8 O 1.211992 2.296219 0.000000 9 O 3.429994 2.296346 4.527131 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655825 1.280865 -0.000068 2 1 0 -1.341445 2.116711 0.000022 3 6 0 0.655682 1.280867 0.000019 4 1 0 1.341220 2.116755 0.000215 5 6 0 1.137161 -0.160514 -0.000022 6 6 0 -1.137099 -0.160535 -0.000068 7 8 0 -0.000008 -0.994062 -0.000049 8 8 0 -2.263517 -0.607867 0.000087 9 8 0 2.263614 -0.607766 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6089129 2.4193830 1.7710421 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.33883 -20.31190 -20.31186 -11.20082 -11.20059 Alpha occ. eigenvalues -- -11.08974 -11.08870 -1.41995 -1.35909 -1.30336 Alpha occ. eigenvalues -- -1.07552 -0.86357 -0.75732 -0.74773 -0.64439 Alpha occ. eigenvalues -- -0.60228 -0.59189 -0.56477 -0.52841 -0.51047 Alpha occ. eigenvalues -- -0.47818 -0.39787 -0.38059 -0.35594 -0.33646 Alpha virt. eigenvalues -- 0.16314 0.32500 0.38043 0.52210 0.54268 Alpha virt. eigenvalues -- 0.56545 0.65237 0.69873 0.81857 0.89197 Alpha virt. eigenvalues -- 0.95944 1.11024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836383 0.391541 0.599471 -0.019529 -0.047093 0.364961 2 H 0.391541 0.545261 -0.019524 -0.002149 0.001728 -0.018054 3 C 0.599471 -0.019524 4.836399 0.391541 0.364955 -0.047109 4 H -0.019529 -0.002149 0.391541 0.545279 -0.018056 0.001729 5 C -0.047093 0.001728 0.364955 -0.018056 4.720786 -0.052055 6 C 0.364961 -0.018054 -0.047109 0.001729 -0.052055 4.720779 7 O -0.030000 0.000374 -0.030004 0.000374 0.269544 0.269567 8 O -0.020445 0.000020 0.000284 -0.000005 0.000716 0.445612 9 O 0.000284 -0.000005 -0.020440 0.000020 0.445617 0.000716 7 8 9 1 C -0.030000 -0.020445 0.000284 2 H 0.000374 0.000020 -0.000005 3 C -0.030004 0.000284 -0.020440 4 H 0.000374 -0.000005 0.000020 5 C 0.269544 0.000716 0.445617 6 C 0.269567 0.445612 0.000716 7 O 7.801264 -0.016688 -0.016680 8 O -0.016688 7.805726 0.000000 9 O -0.016680 0.000000 7.805687 Mulliken charges: 1 1 C -0.075573 2 H 0.100809 3 C -0.075573 4 H 0.100795 5 C 0.313856 6 C 0.313855 7 O -0.247751 8 O -0.215220 9 O -0.215199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025236 3 C 0.025223 5 C 0.313856 6 C 0.313855 7 O -0.247751 8 O -0.215220 9 O -0.215199 Electronic spatial extent (au): = 614.7991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 3.1924 Z= -0.0001 Tot= 3.1924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0420 YY= -34.6394 ZZ= -33.4275 XY= -0.0009 XZ= 0.0004 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0057 YY= 2.3969 ZZ= 3.6088 XY= -0.0009 XZ= 0.0004 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -2.5783 ZZZ= 0.0005 XYY= -0.0002 XXY= 7.5129 XXZ= -0.0010 XZZ= 0.0003 YZZ= -5.2671 YYZ= 0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -492.8170 YYYY= -194.6139 ZZZZ= -22.4346 XXXY= -0.0027 XXXZ= 0.0010 YYYX= -0.0016 YYYZ= 0.0018 ZZZX= -0.0007 ZZZY= -0.0001 XXYY= -101.3406 XXZZ= -68.9937 YYZZ= -39.1899 XXYZ= 0.0018 YYXZ= 0.0007 ZZXY= 0.0004 N-N= 2.718065949151D+02 E-N=-1.419923215090D+03 KE= 3.686812392197D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RHF|STO-3G|C4H2O3|AL1913|15-Oct-20 15|0||# opt freq hf/sto-3g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-0.2980174645,0.2682066091,-0.1609359833|H, -1.3641793368,0.0893149987,-0.1640493739|C,0.3544876167,1.4058752223,- 0.1612406648|H,-0.0295272968,2.4164151434,-0.1646558188|C,1.8443512682 ,1.1064197,-0.1555490965|C,0.7128705854,-0.86639809,-0.1549173543|O,2. 001638038,-0.2947239776,-0.1518398358|O,0.5404850004,-2.0660655499,-0. 1526033414|O,2.7927547294,1.8610441641,-0.1540030012||Version=EM64W-G0 9RevD.01|State=1-A|HF=-372.2746137|RMSD=1.910e-009|RMSF=4.029e-005|Dip ole=-1.0894678,0.6249378,-0.0051662|Quadrupole=0.2362428,-2.9192855,2. 6830427,-2.6957996,-0.0022756,0.0040905|PG=C01 [X(C4H2O3)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:20:47 2015. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/STO-3G Freq --------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/6=3,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2980174645,0.2682066091,-0.1609359833 H,0,-1.3641793368,0.0893149987,-0.1640493739 C,0,0.3544876167,1.4058752223,-0.1612406648 H,0,-0.0295272968,2.4164151434,-0.1646558188 C,0,1.8443512682,1.1064197,-0.1555490965 C,0,0.7128705854,-0.86639809,-0.1549173543 O,0,2.001638038,-0.2947239776,-0.1518398358 O,0,0.5404850004,-2.0660655499,-0.1526033414 O,0,2.7927547294,1.8610441641,-0.1540030012 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3115 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5196 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0811 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5197 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4099 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.212 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.4099 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.212 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.361 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.1752 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 108.4639 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 129.3563 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 108.4713 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 122.1724 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 107.7701 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 130.1267 calculate D2E/DX2 analytically ! ! A9 A(7,5,9) 122.1032 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 107.7789 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 130.1232 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 122.0979 calculate D2E/DX2 analytically ! ! A13 A(5,7,6) 107.5158 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9936 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -179.9884 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0041 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -179.9936 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -0.004 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -0.0032 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 179.9864 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,7) -0.0038 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,9) -179.9996 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,7) 179.9893 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,9) -0.0064 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,6) 0.0017 calculate D2E/DX2 analytically ! ! D14 D(9,5,7,6) 179.9979 calculate D2E/DX2 analytically ! ! D15 D(1,6,7,5) 0.0007 calculate D2E/DX2 analytically ! ! D16 D(8,6,7,5) -179.99 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298017 0.268207 -0.160936 2 1 0 -1.364179 0.089315 -0.164049 3 6 0 0.354488 1.405875 -0.161241 4 1 0 -0.029527 2.416415 -0.164656 5 6 0 1.844351 1.106420 -0.155549 6 6 0 0.712871 -0.866398 -0.154917 7 8 0 2.001638 -0.294724 -0.151840 8 8 0 0.540485 -2.066066 -0.152603 9 8 0 2.792755 1.861044 -0.154003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 C 1.311508 2.164984 0.000000 4 H 2.164925 2.682665 1.081050 0.000000 5 C 2.300516 3.365894 1.519671 2.286393 0.000000 6 C 1.519625 2.286396 2.300370 3.365726 2.274260 7 O 2.367570 3.387678 2.367537 3.387635 1.409949 8 O 2.480319 2.876377 3.476930 4.518594 3.429976 9 O 3.477075 4.518764 2.480399 2.876426 1.211994 6 7 8 9 6 C 0.000000 7 O 1.409873 0.000000 8 O 1.211992 2.296219 0.000000 9 O 3.429994 2.296346 4.527131 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655825 1.280865 -0.000068 2 1 0 -1.341445 2.116711 0.000022 3 6 0 0.655682 1.280867 0.000019 4 1 0 1.341220 2.116755 0.000215 5 6 0 1.137161 -0.160514 -0.000022 6 6 0 -1.137099 -0.160535 -0.000068 7 8 0 -0.000008 -0.994062 -0.000049 8 8 0 -2.263517 -0.607867 0.000087 9 8 0 2.263614 -0.607766 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6089129 2.4193830 1.7710421 Standard basis: STO-3G (5D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 111 primitive gaussians, 37 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.8065949151 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.75D-01 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\iii) regioselectivity of DA reaction\maleicanhydride_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1087177. 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(RHF) = -372.274613676 A.U. after 1 cycles NFock= 1 Conv=0.39D-09 -V/T= 2.0097 Range of M.O.s used for correlation: 1 37 NBasis= 37 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 37 NOA= 25 NOB= 25 NVA= 12 NVB= 12 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=1070863. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.00D-14 3.33D-08 XBig12= 2.19D+01 3.79D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.00D-14 3.33D-08 XBig12= 1.03D+00 3.24D-01. 3 vectors produced by pass 2 Test12= 1.00D-14 3.33D-08 XBig12= 1.74D-01 2.08D-01. 3 vectors produced by pass 3 Test12= 1.00D-14 3.33D-08 XBig12= 7.64D-03 3.46D-02. 3 vectors produced by pass 4 Test12= 1.00D-14 3.33D-08 XBig12= 9.19D-04 1.42D-02. 3 vectors produced by pass 5 Test12= 1.00D-14 3.33D-08 XBig12= 4.31D-05 2.00D-03. 3 vectors produced by pass 6 Test12= 1.00D-14 3.33D-08 XBig12= 5.29D-07 2.64D-04. 3 vectors produced by pass 7 Test12= 1.00D-14 3.33D-08 XBig12= 3.82D-09 2.75D-05. 3 vectors produced by pass 8 Test12= 1.00D-14 3.33D-08 XBig12= 3.91D-11 2.77D-06. 2 vectors produced by pass 9 Test12= 1.00D-14 3.33D-08 XBig12= 6.25D-13 3.34D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 29 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 703 ScalPx= 2.35D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1071070. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 1.00D-15 3.33D-09 XBig12= 6.69D-02 7.76D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.00D-15 3.33D-09 XBig12= 5.83D-04 9.61D-03. 24 vectors produced by pass 2 Test12= 1.00D-15 3.33D-09 XBig12= 7.12D-06 8.64D-04. 24 vectors produced by pass 3 Test12= 1.00D-15 3.33D-09 XBig12= 7.61D-08 9.95D-05. 24 vectors produced by pass 4 Test12= 1.00D-15 3.33D-09 XBig12= 3.25D-10 5.89D-06. 24 vectors produced by pass 5 Test12= 1.00D-15 3.33D-09 XBig12= 1.96D-12 4.98D-07. 15 vectors produced by pass 6 Test12= 1.00D-15 3.33D-09 XBig12= 1.60D-14 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 Solved reduced A of dimension 159 with 24 vectors. Isotropic polarizability for W= 0.000000 26.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.33883 -20.31190 -20.31186 -11.20082 -11.20059 Alpha occ. eigenvalues -- -11.08974 -11.08870 -1.41995 -1.35909 -1.30336 Alpha occ. eigenvalues -- -1.07552 -0.86357 -0.75732 -0.74773 -0.64439 Alpha occ. eigenvalues -- -0.60228 -0.59189 -0.56477 -0.52841 -0.51047 Alpha occ. eigenvalues -- -0.47818 -0.39787 -0.38059 -0.35594 -0.33646 Alpha virt. eigenvalues -- 0.16314 0.32500 0.38043 0.52210 0.54268 Alpha virt. eigenvalues -- 0.56545 0.65237 0.69873 0.81857 0.89197 Alpha virt. eigenvalues -- 0.95944 1.11024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836383 0.391541 0.599471 -0.019529 -0.047093 0.364961 2 H 0.391541 0.545261 -0.019524 -0.002149 0.001728 -0.018054 3 C 0.599471 -0.019524 4.836399 0.391541 0.364955 -0.047109 4 H -0.019529 -0.002149 0.391541 0.545279 -0.018056 0.001729 5 C -0.047093 0.001728 0.364955 -0.018056 4.720786 -0.052055 6 C 0.364961 -0.018054 -0.047109 0.001729 -0.052055 4.720779 7 O -0.030000 0.000374 -0.030004 0.000374 0.269544 0.269567 8 O -0.020445 0.000020 0.000284 -0.000005 0.000716 0.445612 9 O 0.000284 -0.000005 -0.020440 0.000020 0.445617 0.000716 7 8 9 1 C -0.030000 -0.020445 0.000284 2 H 0.000374 0.000020 -0.000005 3 C -0.030004 0.000284 -0.020440 4 H 0.000374 -0.000005 0.000020 5 C 0.269544 0.000716 0.445617 6 C 0.269567 0.445612 0.000716 7 O 7.801264 -0.016688 -0.016680 8 O -0.016688 7.805726 0.000000 9 O -0.016680 0.000000 7.805687 Mulliken charges: 1 1 C -0.075573 2 H 0.100809 3 C -0.075573 4 H 0.100795 5 C 0.313856 6 C 0.313855 7 O -0.247751 8 O -0.215220 9 O -0.215199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025236 3 C 0.025223 5 C 0.313856 6 C 0.313855 7 O -0.247751 8 O -0.215220 9 O -0.215199 APT charges: 1 1 C -0.145323 2 H 0.114860 3 C -0.145336 4 H 0.114831 5 C 0.765036 6 C 0.764966 7 O -0.648512 8 O -0.410259 9 O -0.410264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030463 3 C -0.030505 5 C 0.765036 6 C 0.764966 7 O -0.648512 8 O -0.410259 9 O -0.410264 Electronic spatial extent (au): = 614.7991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 3.1924 Z= -0.0001 Tot= 3.1924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0420 YY= -34.6394 ZZ= -33.4275 XY= -0.0009 XZ= 0.0004 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0057 YY= 2.3969 ZZ= 3.6088 XY= -0.0009 XZ= 0.0004 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -2.5783 ZZZ= 0.0005 XYY= -0.0002 XXY= 7.5129 XXZ= -0.0010 XZZ= 0.0003 YZZ= -5.2671 YYZ= 0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -492.8170 YYYY= -194.6139 ZZZZ= -22.4346 XXXY= -0.0027 XXXZ= 0.0010 YYYX= -0.0016 YYYZ= 0.0018 ZZZX= -0.0007 ZZZY= -0.0001 XXYY= -101.3406 XXZZ= -68.9937 YYZZ= -39.1899 XXYZ= 0.0018 YYXZ= 0.0007 ZZXY= 0.0004 N-N= 2.718065949151D+02 E-N=-1.419923215080D+03 KE= 3.686812392175D+02 Exact polarizability: 51.340 0.000 22.793 0.000 0.000 6.643 Approx polarizability: 57.619 0.001 21.717 0.000 0.000 5.094 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0008 -0.0007 2.9033 3.7635 5.1834 Low frequencies --- 152.2631 301.9883 426.7138 Diagonal vibrational polarizability: 3.4207742 4.1229106 2.8705437 Diagonal vibrational hyperpolarizability: 0.0014946 29.2635020 -0.0073066 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.2631 301.9883 426.7138 Red. masses -- 15.8636 4.3659 13.0130 Frc consts -- 0.2167 0.2346 1.3961 IR Inten -- 0.9187 0.0000 16.3924 Raman Activ -- 0.0323 1.2431 1.5651 Depolar (P) -- 0.7500 0.7500 0.7455 Depolar (U) -- 0.8571 0.8571 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.31 -0.02 0.23 0.00 2 1 0.00 0.00 -0.02 0.00 0.00 0.60 0.03 0.28 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.31 0.02 0.23 0.00 4 1 0.00 0.00 -0.02 0.00 0.00 -0.60 -0.03 0.28 0.00 5 6 0.00 0.00 0.10 0.00 0.00 -0.16 -0.01 0.15 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.16 0.01 0.15 0.00 7 8 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.33 0.00 8 8 0.00 0.00 -0.48 0.00 0.00 -0.15 0.26 -0.47 0.00 9 8 0.00 0.00 -0.48 0.00 0.00 0.15 -0.26 -0.47 0.00 4 5 6 A A A Frequencies -- 596.3175 650.9269 711.7500 Red. masses -- 5.3511 3.3569 11.6555 Frc consts -- 1.1211 0.8380 3.4788 IR Inten -- 0.3751 8.5364 0.0869 Raman Activ -- 0.5862 0.2541 6.1190 Depolar (P) -- 0.7500 0.7500 0.2591 Depolar (U) -- 0.8571 0.8571 0.4116 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.16 0.00 0.00 0.00 0.01 0.03 0.06 0.00 2 1 0.43 0.38 0.00 0.00 0.00 0.63 -0.27 -0.19 0.00 3 6 0.17 -0.16 0.00 0.00 0.00 0.01 -0.03 0.06 0.00 4 1 0.43 -0.38 0.00 0.00 0.00 0.63 0.27 -0.19 0.00 5 6 -0.12 -0.15 0.00 0.00 0.00 -0.28 -0.37 -0.01 0.00 6 6 -0.12 0.15 0.00 0.00 0.00 -0.28 0.37 -0.01 0.00 7 8 -0.20 0.00 0.00 0.00 0.00 0.17 0.00 -0.32 0.00 8 8 0.03 -0.24 0.00 0.00 0.00 0.08 0.42 0.13 0.00 9 8 0.03 0.24 0.00 0.00 0.00 0.08 -0.42 0.13 0.00 7 8 9 A A A Frequencies -- 803.3942 808.0208 958.3406 Red. masses -- 8.7687 7.0672 1.5556 Frc consts -- 3.3346 2.7186 0.8418 IR Inten -- 1.4577 0.0000 43.0688 Raman Activ -- 1.0838 10.7274 4.8638 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.22 0.00 0.00 0.00 0.23 0.00 0.00 0.11 2 1 0.35 -0.22 0.00 0.00 0.00 0.48 0.00 0.00 -0.69 3 6 0.35 0.22 0.00 0.00 0.00 -0.23 0.00 0.00 0.11 4 1 0.35 0.22 0.00 0.00 0.00 -0.48 0.00 0.00 -0.69 5 6 -0.08 0.29 0.00 0.00 0.00 0.46 0.00 0.00 -0.10 6 6 -0.08 -0.29 0.00 0.00 0.00 -0.46 0.00 0.00 -0.10 7 8 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 8 8 -0.25 -0.07 0.00 0.00 0.00 0.10 0.00 0.00 0.02 9 8 -0.25 0.07 0.00 0.00 0.00 -0.10 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 959.3598 1068.5511 1171.4997 Red. masses -- 9.0374 3.4900 1.3019 Frc consts -- 4.9007 2.3478 1.0527 IR Inten -- 2.2657 19.7578 0.0000 Raman Activ -- 7.0390 3.4530 0.6440 Depolar (P) -- 0.5057 0.7500 0.7500 Depolar (U) -- 0.6717 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.43 0.00 -0.06 0.20 0.00 0.00 0.00 -0.12 2 1 -0.08 0.42 0.00 0.33 0.54 0.00 0.00 0.00 0.70 3 6 0.02 0.43 0.00 -0.06 -0.20 0.00 0.00 0.00 0.12 4 1 0.08 0.42 0.00 0.33 -0.54 0.00 0.00 0.00 -0.70 5 6 0.08 -0.06 0.00 -0.03 0.08 0.00 0.00 0.00 0.00 6 6 -0.08 -0.06 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 7 8 0.00 -0.45 0.00 0.27 0.00 0.00 0.00 0.00 0.00 8 8 -0.13 -0.08 0.00 -0.09 0.01 0.00 0.00 0.00 0.00 9 8 0.13 -0.08 0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1229.7288 1347.0568 1439.1430 Red. masses -- 1.1453 4.4227 6.7556 Frc consts -- 1.0205 4.7283 8.2437 IR Inten -- 5.5024 95.5200 108.3626 Raman Activ -- 18.2649 2.9705 8.3517 Depolar (P) -- 0.6960 0.7500 0.3650 Depolar (U) -- 0.8208 0.8571 0.5348 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.07 -0.04 0.00 -0.03 -0.14 0.00 2 1 0.58 0.40 0.00 -0.40 -0.45 0.00 -0.32 -0.38 0.00 3 6 -0.03 -0.04 0.00 0.07 0.04 0.00 0.03 -0.14 0.00 4 1 -0.58 0.40 0.00 -0.40 0.45 0.00 0.32 -0.38 0.00 5 6 0.01 0.03 0.00 -0.14 -0.26 0.00 0.15 0.41 0.00 6 6 -0.01 0.03 0.00 -0.14 0.25 0.00 -0.15 0.41 0.00 7 8 0.00 -0.05 0.00 0.29 0.00 0.00 0.00 -0.26 0.00 8 8 0.02 0.00 0.00 -0.06 -0.04 0.00 0.02 -0.05 0.00 9 8 -0.02 0.00 0.00 -0.06 0.04 0.00 -0.02 -0.05 0.00 16 17 18 A A A Frequencies -- 1546.8603 1967.8201 2106.4628 Red. masses -- 2.0161 6.8895 12.7652 Frc consts -- 2.8423 15.7183 33.3724 IR Inten -- 0.0146 2.6405 218.0804 Raman Activ -- 2.1175 35.8877 19.9939 Depolar (P) -- 0.7500 0.1688 0.7500 Depolar (U) -- 0.8571 0.2889 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.18 0.00 0.51 0.05 0.00 -0.06 -0.04 0.00 2 1 -0.58 -0.34 0.00 0.07 -0.48 0.00 0.09 0.08 0.00 3 6 0.07 -0.18 0.00 -0.51 0.05 0.00 -0.06 0.04 0.00 4 1 -0.59 0.34 0.00 -0.07 -0.48 0.00 0.09 -0.08 0.00 5 6 0.04 0.07 0.00 -0.02 0.03 0.00 0.54 -0.23 0.00 6 6 0.04 -0.07 0.00 0.02 0.03 0.00 0.54 0.23 0.00 7 8 -0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 8 8 -0.02 -0.01 0.00 -0.05 -0.03 0.00 -0.34 -0.14 0.00 9 8 -0.02 0.01 0.00 0.05 -0.03 0.00 -0.34 0.14 0.00 19 20 21 A A A Frequencies -- 2175.3997 3743.6248 3781.9111 Red. masses -- 12.4634 1.0934 1.1189 Frc consts -- 34.7507 9.0288 9.4292 IR Inten -- 12.5885 65.8796 17.7909 Raman Activ -- 98.4558 47.0838 54.8785 Depolar (P) -- 0.2468 0.7500 0.1318 Depolar (U) -- 0.3958 0.8571 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.00 0.04 -0.05 0.00 0.05 -0.05 0.00 2 1 -0.10 -0.11 0.00 -0.45 0.55 0.00 -0.45 0.54 0.00 3 6 -0.08 0.04 0.00 0.04 0.05 0.00 -0.05 -0.05 0.00 4 1 0.10 -0.11 0.00 -0.44 -0.54 0.00 0.45 0.54 0.00 5 6 0.56 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.56 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.32 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.32 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 273.07686 745.951011019.02787 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.31718 0.11611 0.08500 Rotational constants (GHZ): 6.60891 2.41938 1.77104 Zero-point vibrational energy 167161.0 (Joules/Mol) 39.95243 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.07 434.49 613.95 857.97 936.54 (Kelvin) 1024.05 1155.90 1162.56 1378.84 1380.30 1537.40 1685.52 1769.30 1938.11 2070.60 2225.58 2831.25 3030.73 3129.91 5386.23 5441.32 Zero-point correction= 0.063668 (Hartree/Particle) Thermal correction to Energy= 0.068569 Thermal correction to Enthalpy= 0.069513 Thermal correction to Gibbs Free Energy= 0.034659 Sum of electronic and zero-point Energies= -372.210945 Sum of electronic and thermal Energies= -372.206045 Sum of electronic and thermal Enthalpies= -372.205101 Sum of electronic and thermal Free Energies= -372.239955 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 43.028 16.877 73.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.831 Vibrational 41.250 10.915 6.868 Vibration 1 0.619 1.900 2.644 Vibration 2 0.694 1.670 1.406 Vibration 3 0.788 1.412 0.869 Vibration 4 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.114330D-15 -15.941840 -36.707442 Total V=0 0.220527D+14 13.343462 30.724457 Vib (Bot) 0.183834D-28 -28.735573 -66.166103 Vib (Bot) 1 0.133083D+01 0.124121 0.285800 Vib (Bot) 2 0.629042D+00 -0.201320 -0.463557 Vib (Bot) 3 0.409372D+00 -0.387882 -0.893132 Vib (Bot) 4 0.251351D+00 -0.599719 -1.380905 Vib (V=0) 0.354591D+01 0.549728 1.265795 Vib (V=0) 1 0.192165D+01 0.283675 0.653186 Vib (V=0) 2 0.130355D+01 0.115128 0.265092 Vib (V=0) 3 0.114621D+01 0.059264 0.136459 Vib (V=0) 4 0.105962D+01 0.025151 0.057913 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163094D+06 5.212437 12.002080 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090870 0.000045007 0.000006795 2 1 -0.000014854 0.000002308 -0.000004114 3 6 0.000012638 -0.000065409 0.000004015 4 1 -0.000013913 0.000033160 -0.000007368 5 6 -0.000025763 -0.000106655 0.000007261 6 6 0.000044453 0.000001134 0.000011697 7 8 -0.000046383 0.000098088 -0.000007624 8 8 -0.000026406 -0.000014026 -0.000007777 9 8 -0.000020644 0.000006393 -0.000002884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106655 RMS 0.000040295 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083666 RMS 0.000024639 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00997 0.01644 0.02463 0.02773 0.05695 Eigenvalues --- 0.06929 0.11726 0.13074 0.19749 0.24408 Eigenvalues --- 0.26395 0.30610 0.33031 0.40028 0.44570 Eigenvalues --- 0.44637 0.49472 0.49576 0.83910 1.11768 Eigenvalues --- 1.12092 Angle between quadratic step and forces= 49.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009190 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04293 0.00001 0.00000 0.00003 0.00003 2.04296 R2 2.47839 -0.00007 0.00000 -0.00008 -0.00008 2.47831 R3 2.87167 -0.00002 0.00000 -0.00002 -0.00002 2.87165 R4 2.04289 0.00004 0.00000 0.00007 0.00007 2.04296 R5 2.87176 -0.00005 0.00000 -0.00011 -0.00011 2.87165 R6 2.66442 -0.00008 0.00000 -0.00020 -0.00020 2.66421 R7 2.29034 -0.00001 0.00000 0.00001 0.00001 2.29034 R8 2.66427 -0.00003 0.00000 -0.00006 -0.00006 2.66421 R9 2.29033 0.00002 0.00000 0.00001 0.00001 2.29034 A1 2.25777 -0.00001 0.00000 -0.00005 -0.00005 2.25772 A2 2.13236 0.00000 0.00000 -0.00001 -0.00001 2.13235 A3 1.89305 0.00002 0.00000 0.00006 0.00006 1.89311 A4 2.25769 0.00001 0.00000 0.00003 0.00003 2.25772 A5 1.89318 -0.00002 0.00000 -0.00007 -0.00007 1.89311 A6 2.13231 0.00001 0.00000 0.00004 0.00004 2.13235 A7 1.88094 0.00002 0.00000 0.00006 0.00006 1.88101 A8 2.27114 -0.00003 0.00000 -0.00012 -0.00012 2.27102 A9 2.13110 0.00001 0.00000 0.00006 0.00006 2.13116 A10 1.88110 -0.00003 0.00000 -0.00009 -0.00009 1.88101 A11 2.27108 -0.00001 0.00000 -0.00006 -0.00006 2.27102 A12 2.13101 0.00004 0.00000 0.00015 0.00015 2.13116 A13 1.87650 0.00001 0.00000 0.00004 0.00004 1.87654 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D3 -3.14139 -0.00001 0.00000 -0.00020 -0.00020 3.14159 D4 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D5 -3.14148 -0.00001 0.00000 -0.00011 -0.00011 3.14159 D6 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D8 3.14136 0.00001 0.00000 0.00024 0.00024 -3.14159 D9 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 3.14141 0.00001 0.00000 0.00019 0.00019 3.14159 D12 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D13 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D14 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -3.14142 0.00000 0.00000 -0.00018 -0.00018 3.14159 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-2.944317D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3115 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.5196 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5197 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4099 -DE/DX = -0.0001 ! ! R7 R(5,9) 1.212 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4099 -DE/DX = 0.0 ! ! R9 R(6,8) 1.212 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.361 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.1752 -DE/DX = 0.0 ! ! A3 A(3,1,6) 108.4639 -DE/DX = 0.0 ! ! A4 A(1,3,4) 129.3563 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.4713 -DE/DX = 0.0 ! ! A6 A(4,3,5) 122.1724 -DE/DX = 0.0 ! ! A7 A(3,5,7) 107.7701 -DE/DX = 0.0 ! ! A8 A(3,5,9) 130.1267 -DE/DX = 0.0 ! ! A9 A(7,5,9) 122.1032 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.7789 -DE/DX = 0.0 ! ! A11 A(1,6,8) 130.1232 -DE/DX = 0.0 ! ! A12 A(7,6,8) 122.0979 -DE/DX = 0.0 ! ! A13 A(5,7,6) 107.5158 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0012 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9936 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0116 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0041 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0064 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -0.004 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -0.0032 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -180.0136 -DE/DX = 0.0 ! ! D9 D(1,3,5,7) -0.0038 -DE/DX = 0.0 ! ! D10 D(1,3,5,9) -179.9996 -DE/DX = 0.0 ! ! D11 D(4,3,5,7) 179.9893 -DE/DX = 0.0 ! ! D12 D(4,3,5,9) -0.0064 -DE/DX = 0.0 ! ! D13 D(3,5,7,6) 0.0017 -DE/DX = 0.0 ! ! D14 D(9,5,7,6) 179.9979 -DE/DX = 0.0 ! ! D15 D(1,6,7,5) 0.0007 -DE/DX = 0.0 ! ! D16 D(8,6,7,5) 180.01 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|STO-3G|C4H2O3|AL1913|15-Oct-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/STO-3G Freq| |Title Card Required||0,1|C,-0.2980174645,0.2682066091,-0.1609359833|H ,-1.3641793368,0.0893149987,-0.1640493739|C,0.3544876167,1.4058752223, -0.1612406648|H,-0.0295272968,2.4164151434,-0.1646558188|C,1.844351268 2,1.1064197,-0.1555490965|C,0.7128705854,-0.86639809,-0.1549173543|O,2 .001638038,-0.2947239776,-0.1518398358|O,0.5404850004,-2.0660655499,-0 .1526033414|O,2.7927547294,1.8610441641,-0.1540030012||Version=EM64W-G 09RevD.01|State=1-A|HF=-372.2746137|RMSD=3.875e-010|RMSF=4.030e-005|Ze roPoint=0.0636683|Thermal=0.0685689|Dipole=-1.0894678,0.6249377,-0.005 1662|DipoleDeriv=-0.1023481,-0.0076372,-0.0000187,0.0625597,-0.2431979 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TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:20:55 2015.