Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6672. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 10-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- COH2 OPTIMISATION ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00004 -0.82479 0. H 1.72754 -1.83249 0. H -1.73456 -1.8205 0. O 0.0009 1.07521 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0 estimate D2E/DX2 ! ! R2 R(1,3) 2.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.9 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000036 -0.824786 0.000000 2 1 0 1.727542 -1.832494 0.000000 3 1 0 -1.734557 -1.820496 0.000000 4 8 0 0.000904 1.075213 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 2.000000 0.000000 3 H 2.000000 3.462119 0.000000 4 O 1.900000 3.381721 3.375938 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000372 0.824786 0.000000 2 1 0 1.728448 1.831639 0.000000 3 1 0 -1.733656 1.821354 0.000000 4 8 0 0.000372 -1.075214 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 83.6721051 15.3411147 12.9641614 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 19.2024487345 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 4.73D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 8 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.023925478 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0175 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20311 -10.41781 -0.87595 -0.59057 -0.34610 Alpha occ. eigenvalues -- -0.34456 -0.28961 -0.27184 Alpha virt. eigenvalues -- -0.19370 -0.15831 -0.09227 -0.03940 0.50246 Alpha virt. eigenvalues -- 0.53664 0.58550 0.64387 0.76017 0.77034 Alpha virt. eigenvalues -- 0.87768 0.92366 0.94862 1.12708 1.54913 Alpha virt. eigenvalues -- 1.57135 1.57249 1.59337 1.62270 1.83819 Alpha virt. eigenvalues -- 1.83839 1.92400 1.93050 1.96158 1.98059 Alpha virt. eigenvalues -- 1.98439 1.98667 2.17699 2.21131 2.41330 Alpha virt. eigenvalues -- 3.37916 3.83594 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20311 -10.41781 -0.87595 -0.59057 -0.34610 1 1 C 1S 0.00005 0.99318 -0.03976 -0.21989 -0.00216 2 2S -0.00003 0.04483 0.08591 0.49324 0.01526 3 2PX 0.00000 0.00000 0.00001 0.00001 -0.01948 4 2PY -0.00005 0.00007 -0.05263 0.02835 -0.38085 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00083 -0.00627 0.06539 0.52636 -0.01249 7 3PX 0.00000 0.00000 0.00001 0.00000 -0.01218 8 3PY 0.00058 0.00016 -0.00695 0.03052 -0.21567 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00014 -0.00898 -0.00444 -0.01396 -0.00824 11 4YY 0.00018 -0.00905 0.00462 -0.01553 0.01284 12 4ZZ 0.00014 -0.00890 -0.00407 -0.01764 0.00111 13 4XY 0.00000 0.00000 0.00000 0.00001 -0.00055 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.00004 0.00199 0.05588 -0.13258 17 2S 0.00000 0.00065 0.00099 0.05553 -0.20061 18 3PX 0.00000 -0.00014 -0.00008 -0.00453 0.00468 19 3PY -0.00002 -0.00009 -0.00017 -0.00246 0.00057 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.00004 0.00200 0.05582 -0.10996 22 2S 0.00000 0.00065 0.00102 0.05546 -0.16676 23 3PX 0.00000 0.00014 0.00009 0.00454 -0.00409 24 3PY -0.00002 -0.00009 -0.00017 -0.00243 0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.99310 -0.00009 -0.22757 0.05421 0.03231 27 2S 0.02592 -0.00018 0.51852 -0.12773 -0.06725 28 2PX 0.00000 0.00000 0.00000 0.00000 -0.01001 29 2PY 0.00032 0.00002 0.03192 0.11097 0.41905 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00840 0.00138 0.53529 -0.16525 -0.14856 32 3PX 0.00000 0.00000 0.00000 0.00001 -0.00662 33 3PY 0.00035 0.00037 0.02530 0.05944 0.26583 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00729 -0.00018 -0.01066 0.00079 0.00250 36 4YY -0.00722 -0.00040 0.00783 0.01117 0.02199 37 4ZZ -0.00731 -0.00017 -0.00601 -0.00003 0.00221 38 4XY 0.00000 0.00000 0.00002 0.00000 -0.00030 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.34456 -0.28961 -0.27184 -0.19370 -0.15831 1 1 C 1S -0.00014 0.00000 -0.00011 0.09512 0.00000 2 2S 0.00090 0.00000 0.00025 -0.23755 0.00000 3 2PX 0.35977 0.00000 -0.02136 -0.00033 0.00000 4 2PY -0.02074 0.00000 0.00022 -0.13282 0.00000 5 2PZ 0.00000 0.29870 0.00000 0.00000 0.57659 6 3S -0.00062 0.00000 0.00042 -0.35476 0.00000 7 3PX 0.22555 0.00000 0.03416 -0.00012 0.00000 8 3PY -0.01176 0.00000 0.00022 -0.09486 0.00000 9 3PZ 0.00000 0.23334 0.00000 0.00000 0.42114 10 4XX -0.00051 0.00000 0.00002 0.01727 0.00000 11 4YY 0.00076 0.00000 -0.00007 0.01956 0.00000 12 4ZZ 0.00006 0.00000 0.00000 0.00045 0.00000 13 4XY 0.00910 0.00000 -0.01590 0.00002 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 -0.00917 0.00000 0.00000 0.00976 16 2 H 1S 0.19388 0.00000 -0.10673 0.24428 0.00000 17 2S 0.29039 0.00000 -0.19497 0.47847 0.00000 18 3PX -0.00494 0.00000 0.00169 0.00455 0.00000 19 3PY -0.00376 0.00000 0.00059 0.00238 0.00000 20 3PZ 0.00000 0.00194 0.00000 0.00000 0.00481 21 3 H 1S -0.20766 0.00000 0.10660 0.24378 0.00000 22 2S -0.31127 0.00000 0.19451 0.47748 0.00000 23 3PX -0.00546 0.00000 0.00171 -0.00455 0.00000 24 3PY 0.00376 0.00000 -0.00058 0.00234 0.00000 25 3PZ 0.00000 0.00194 0.00000 0.00000 0.00481 26 4 O 1S 0.00176 0.00000 0.00000 -0.00297 0.00000 27 2S -0.00365 0.00000 -0.00002 0.01123 0.00000 28 2PX 0.18725 0.00000 0.62510 0.00092 0.00000 29 2PY 0.02323 0.00000 -0.00083 0.28441 0.00000 30 2PZ 0.00000 0.56272 0.00000 0.00000 -0.36490 31 3S -0.00810 0.00000 0.00008 0.00434 0.00000 32 3PX 0.12449 0.00000 0.43795 0.00063 0.00000 33 3PY 0.01478 0.00000 -0.00054 0.20788 0.00000 34 3PZ 0.00000 0.39713 0.00000 0.00000 -0.27290 35 4XX 0.00013 0.00000 -0.00001 0.00091 0.00000 36 4YY 0.00122 0.00000 -0.00003 0.00434 0.00000 37 4ZZ 0.00012 0.00000 -0.00001 0.00009 0.00000 38 4XY 0.00569 0.00000 0.00705 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.01109 0.00000 0.00000 0.00423 11 12 13 14 15 V V V V V Eigenvalues -- -0.09227 -0.03940 0.50246 0.53664 0.58550 1 1 C 1S 0.00001 0.03927 0.00000 0.01466 0.00022 2 2S -0.00003 -0.10919 0.00000 0.02919 -0.00455 3 2PX 0.59032 0.00134 0.00000 0.00551 -1.00200 4 2PY -0.00104 0.57447 0.00000 -0.97514 -0.00546 5 2PZ 0.00000 0.00000 -1.02590 0.00000 0.00000 6 3S -0.00010 -0.13205 0.00000 -0.17057 0.00455 7 3PX 0.47021 0.00104 0.00000 -0.00673 1.38487 8 3PY -0.00094 0.51701 0.00000 1.53984 0.00909 9 3PZ 0.00000 0.00000 1.12020 0.00000 0.00000 10 4XX 0.00010 -0.00909 0.00000 -0.02665 -0.00034 11 4YY -0.00010 0.02719 0.00000 0.06525 -0.00014 12 4ZZ 0.00001 -0.00524 0.00000 -0.00531 -0.00032 13 4XY -0.00180 -0.00002 0.00000 -0.00004 -0.02478 14 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00448 0.00000 0.00000 16 2 H 1S -0.17351 -0.05473 0.00000 0.08196 0.13187 17 2S -0.42122 -0.16141 0.00000 -0.31419 -0.53885 18 3PX -0.01017 -0.00784 0.00000 -0.03036 -0.02097 19 3PY -0.00941 0.00220 0.00000 0.02239 -0.03380 20 3PZ 0.00000 0.00000 0.02539 0.00000 0.00000 21 3 H 1S 0.17449 -0.05350 0.00000 0.08197 -0.13216 22 2S 0.42379 -0.15784 0.00000 -0.31537 0.53595 23 3PX -0.01031 0.00770 0.00000 0.03017 -0.02073 24 3PY 0.00934 0.00235 0.00000 0.02251 0.03371 25 3PZ 0.00000 0.00000 0.02538 0.00000 0.00000 26 4 O 1S 0.00008 -0.04209 0.00000 -0.03217 -0.00014 27 2S -0.00022 0.09993 0.00000 0.10960 0.00010 28 2PX -0.17550 -0.00029 0.00000 0.00065 -0.21541 29 2PY -0.00116 0.45556 0.00000 -0.11859 -0.00060 30 2PZ 0.00000 0.00000 -0.12537 0.00000 0.00000 31 3S -0.00036 0.24284 0.00000 0.39939 0.00253 32 3PX -0.13544 -0.00019 0.00000 0.00023 0.02630 33 3PY -0.00100 0.42792 0.00000 0.48517 0.00219 34 3PZ 0.00000 0.00000 -0.03177 0.00000 0.00000 35 4XX 0.00000 -0.00354 0.00000 -0.01900 -0.00017 36 4YY -0.00001 -0.01080 0.00000 0.09780 0.00016 37 4ZZ -0.00001 -0.00250 0.00000 -0.01744 -0.00020 38 4XY 0.00704 0.00002 0.00000 -0.00005 0.02310 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00722 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.64387 0.76017 0.77034 0.87768 0.92366 1 1 C 1S 0.03189 0.01977 -0.00013 0.00714 0.00000 2 2S -1.41510 0.34592 -0.00245 0.60016 0.00000 3 2PX 0.00320 -0.00123 -0.18795 -0.00064 0.00000 4 2PY -0.11667 -0.07637 -0.00037 -0.21508 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.11635 6 3S 1.72286 -0.77370 0.00525 -0.88143 0.00000 7 3PX -0.00464 0.00091 -0.05885 0.00083 0.00000 8 3PY 0.08064 -0.04365 -0.00033 0.46469 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.28954 10 4XX -0.09332 0.02661 -0.00015 -0.00795 0.00000 11 4YY -0.12917 0.04634 -0.00032 0.11880 0.00000 12 4ZZ -0.06454 0.02122 -0.00012 -0.01000 0.00000 13 4XY 0.00003 0.00002 -0.01043 -0.00014 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.11644 16 2 H 1S -0.22507 -0.87794 -0.89774 -0.11577 0.00000 17 2S -0.06970 0.93047 0.86173 0.15602 0.00000 18 3PX -0.03623 0.03373 0.01689 0.00940 0.00000 19 3PY -0.01942 0.01906 0.00973 0.03061 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01713 21 3 H 1S -0.22404 -0.86906 0.90659 -0.11408 0.00000 22 2S -0.07340 0.92262 -0.87132 0.15581 0.00000 23 3PX 0.03654 -0.03376 0.01733 -0.00983 0.00000 24 3PY -0.01947 0.01885 -0.00987 0.03080 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01710 26 4 O 1S 0.01212 -0.00445 0.00008 -0.02834 0.00000 27 2S -0.35901 0.23947 0.00075 -1.03276 0.00000 28 2PX 0.00084 0.00055 -0.11003 -0.00084 0.00000 29 2PY 0.03671 -0.08543 0.00036 0.53774 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 -0.92777 31 3S 0.39425 -0.31126 -0.00226 2.03395 0.00000 32 3PX -0.00025 -0.00061 0.11779 0.00085 0.00000 33 3PY -0.21769 0.15999 -0.00113 -0.36785 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 1.07476 35 4XX -0.09098 0.06761 0.00029 -0.35724 0.00000 36 4YY -0.16813 0.08980 0.00031 -0.29077 0.00000 37 4ZZ -0.08988 0.06071 0.00040 -0.35925 0.00000 38 4XY -0.00009 -0.00005 -0.00019 0.00004 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00067 21 22 23 24 25 V V V V V Eigenvalues -- 0.94862 1.12708 1.54913 1.57135 1.57249 1 1 C 1S 0.00003 0.04159 0.00006 0.00000 0.01694 2 2S -0.00012 0.25232 -0.00136 0.00000 -0.40195 3 2PX 0.24501 -0.00053 0.00366 0.00000 0.00012 4 2PY 0.00078 0.17809 0.00052 0.00000 0.16722 5 2PZ 0.00000 0.00000 0.00000 0.00568 0.00000 6 3S -0.00033 -0.85718 0.00149 0.00000 0.41988 7 3PX -0.50148 0.00080 -0.01700 0.00000 -0.00023 8 3PY -0.00137 0.48023 -0.00154 0.00000 -0.39056 9 3PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 10 4XX 0.00000 -0.10177 -0.00050 0.00000 -0.17164 11 4YY -0.00007 0.23770 0.00243 0.00000 0.69631 12 4ZZ 0.00004 -0.09444 -0.00125 0.00000 -0.34138 13 4XY -0.10915 0.00006 0.81812 0.00000 -0.00285 14 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.83313 0.00000 16 2 H 1S 0.07773 -0.00544 0.01676 0.00000 0.00907 17 2S 0.08958 0.03901 -0.05863 0.00000 0.00124 18 3PX 0.04074 0.00825 -0.18038 0.00000 0.01197 19 3PY 0.03682 0.05027 -0.07446 0.00000 -0.04327 20 3PZ 0.00000 0.00000 0.00000 0.02839 0.00000 21 3 H 1S -0.08001 -0.00393 -0.01671 0.00000 0.00875 22 2S -0.08713 0.03899 0.05842 0.00000 0.00079 23 3PX 0.04085 -0.00932 -0.17998 0.00000 -0.01091 24 3PY -0.03640 0.05070 0.07194 0.00000 -0.04402 25 3PZ 0.00000 0.00000 0.00000 0.02809 0.00000 26 4 O 1S 0.00002 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2.07270 2 2S -0.02952 0.50582 3 2PX 0.00000 0.00000 0.26054 4 2PY 0.00000 0.00000 0.00000 0.29810 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.17845 6 3S -0.04589 0.43013 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09190 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09528 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07942 10 4XX -0.00089 -0.01108 0.00000 0.00000 0.00000 11 4YY -0.00091 -0.01061 0.00000 0.00000 0.00000 12 4ZZ -0.00076 -0.01340 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00072 0.00368 0.00138 0.00000 17 2S -0.00043 0.00687 0.02650 0.00986 0.00000 18 3PX 0.00000 0.00006 0.00009 0.00006 0.00000 19 3PY 0.00000 0.00002 0.00004 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00072 0.00371 0.00136 0.00000 22 2S -0.00043 0.00688 0.02667 0.00971 0.00000 23 3PX 0.00000 0.00006 0.00009 0.00006 0.00000 24 3PY 0.00000 0.00002 0.00004 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00048 0.00000 0.00029 0.00000 28 2PX 0.00000 0.00000 0.00057 0.00000 0.00000 29 2PY 0.00000 0.00270 0.00000 0.01389 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00177 31 3S 0.00032 -0.00732 0.00000 -0.00607 0.00000 32 3PX 0.00000 0.00000 0.00484 0.00000 0.00000 33 3PY -0.00096 0.01691 0.00000 0.05198 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.01615 35 4XX 0.00000 -0.00001 0.00000 0.00002 0.00000 36 4YY -0.00001 0.00100 0.00000 0.00228 0.00000 37 4ZZ 0.00000 -0.00001 0.00000 0.00003 0.00000 38 4XY 0.00000 0.00000 0.00011 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 6 7 8 9 10 6 3S 0.56305 7 3PX 0.00000 0.10438 8 3PY 0.00000 0.00000 0.09527 9 3PZ 0.00000 0.00000 0.00000 0.10890 10 4XX -0.00942 0.00000 0.00000 0.00000 0.00073 11 4YY -0.01005 0.00000 0.00000 0.00000 0.00011 12 4ZZ -0.01198 0.00000 0.00000 0.00000 0.00022 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00598 0.01732 0.00677 0.00000 0.00001 17 2S 0.01941 0.04946 0.01952 0.00000 0.00021 18 3PX 0.00031 0.00022 0.00019 0.00000 0.00000 19 3PY 0.00010 0.00014 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 21 3 H 1S 0.00598 0.01745 0.00668 0.00000 0.00001 22 2S 0.01946 0.04984 0.01925 0.00000 0.00022 23 3PX 0.00031 0.00023 0.00018 0.00000 0.00000 24 3PY 0.00009 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 26 4 O 1S 0.00035 0.00000 0.00026 0.00000 0.00000 27 2S -0.00626 0.00000 -0.00341 0.00000 0.00000 28 2PX 0.00000 0.00649 0.00000 0.00000 0.00000 29 2PY 0.00830 0.00000 0.02469 0.00000 -0.00004 30 2PZ 0.00000 0.00000 0.00000 0.01338 0.00000 31 3S -0.02524 0.00000 -0.02136 0.00000 0.00012 32 3PX 0.00000 0.02112 0.00000 0.00000 0.00000 33 3PY 0.02138 0.00000 0.04589 0.00000 -0.00091 34 3PZ 0.00000 0.00000 0.00000 0.04538 0.00000 35 4XX -0.00006 0.00000 0.00023 0.00000 0.00000 36 4YY 0.00225 0.00000 0.00304 0.00000 -0.00002 37 4ZZ -0.00009 0.00000 0.00022 0.00000 0.00000 38 4XY 0.00000 0.00028 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00048 0.00000 11 12 13 14 15 11 4YY 0.00102 12 4ZZ 0.00023 0.00082 13 4XY 0.00000 0.00000 0.00067 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 16 2 H 1S -0.00005 -0.00001 0.00014 0.00000 0.00000 17 2S -0.00070 -0.00022 0.00062 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00005 -0.00001 0.00014 0.00000 0.00000 22 2S -0.00071 -0.00022 0.00062 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00019 0.00000 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00014 0.00000 0.00000 29 2PY 0.00038 -0.00001 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 3S 0.00089 0.00006 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 33 3PY 0.00157 -0.00025 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00062 35 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YY 0.00005 -0.00001 0.00000 0.00000 0.00000 37 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 2 H 1S 0.13937 17 2S 0.14063 0.33134 18 3PX 0.00000 0.00000 0.00014 19 3PY 0.00000 0.00000 0.00000 0.00004 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3 H 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 22 2S -0.00028 -0.00582 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 0.00002 0.00000 0.00000 0.00000 28 2PX 0.00000 -0.00018 0.00000 0.00000 0.00000 29 2PY 0.00000 -0.00033 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00001 0.00058 0.00000 0.00000 0.00000 32 3PX -0.00003 -0.00187 0.00000 0.00000 0.00000 33 3PY -0.00007 -0.00300 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00005 0.00000 0.00000 0.00000 37 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.13939 22 2S 0.14062 0.33122 23 3PX 0.00000 0.00000 0.00014 24 3PY 0.00000 0.00000 0.00000 0.00004 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 0.00002 0.00000 0.00000 0.00000 28 2PX 0.00000 -0.00018 0.00000 0.00000 0.00000 29 2PY 0.00000 -0.00033 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00001 0.00058 0.00000 0.00000 0.00000 32 3PX -0.00003 -0.00189 0.00000 0.00000 0.00000 33 3PY -0.00007 -0.00304 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00005 0.00000 0.00000 0.00000 37 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 O 1S 2.08404 27 2S -0.04737 0.58077 28 2PX 0.00000 0.00000 0.85182 29 2PY 0.00000 0.00000 0.00000 0.37896 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.63331 31 3S -0.04257 0.47178 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.29804 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.11951 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.22416 35 4XX -0.00031 -0.00655 0.00000 0.00000 0.00000 36 4YY -0.00051 0.00106 0.00000 0.00000 0.00000 37 4ZZ -0.00039 -0.00378 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.67210 32 3PX 0.00000 0.41468 33 3PY 0.00000 0.00000 0.15012 34 3PZ 0.00000 0.00000 0.00000 0.31543 35 4XX -0.00877 0.00000 0.00000 0.00000 0.00035 36 4YY -0.00138 0.00000 0.00000 0.00000 0.00002 37 4ZZ -0.00504 0.00000 0.00000 0.00000 0.00008 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4YY 0.00145 37 4ZZ 0.00004 0.00019 38 4XY 0.00000 0.00000 0.00016 39 4XZ 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 Gross orbital populations: 1 1 1 C 1S 1.99320 2 2S 0.89949 3 2PX 0.41880 4 2PY 0.47822 5 2PZ 0.27599 6 3S 0.96811 7 3PX 0.35898 8 3PY 0.29270 9 3PZ 0.24765 10 4XX -0.02073 11 4YY -0.01864 12 4ZZ -0.02553 13 4XY 0.00333 14 4XZ 0.00000 15 4YZ 0.00088 16 2 H 1S 0.31558 17 2S 0.59214 18 3PX 0.00106 19 3PY 0.00035 20 3PZ 0.00005 21 3 H 1S 0.31563 22 2S 0.59216 23 3PX 0.00106 24 3PY 0.00034 25 3PZ 0.00005 26 4 O 1S 1.99349 27 2S 0.98628 28 2PX 1.15670 29 2PY 0.54772 30 2PZ 0.87270 31 3S 1.02869 32 3PX 0.73583 33 3PY 0.39907 34 3PZ 0.60174 35 4XX -0.01502 36 4YY 0.00917 37 4ZZ -0.00875 38 4XY 0.00057 39 4XZ 0.00000 40 4YZ 0.00093 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.296147 0.168326 0.168562 0.239415 2 H 0.168326 0.752151 -0.006376 -0.004924 3 H 0.168562 -0.006376 0.752046 -0.004988 4 O 0.239415 -0.004924 -0.004988 8.079626 Mulliken charges: 1 1 C 0.127550 2 H 0.090823 3 H 0.090756 4 O -0.309129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309129 4 O -0.309129 Electronic spatial extent (au): = 118.5859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= 3.3950 Z= 0.0000 Tot= 3.3950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2124 YY= -10.9525 ZZ= -13.4748 XY= 0.0104 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3341 YY= 0.5941 ZZ= -1.9282 XY= 0.0104 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0351 YYY= -3.3969 ZZZ= 0.0000 XYY= 0.0389 XXY= 5.3091 XXZ= 0.0000 XZZ= 0.0022 YZZ= -2.9455 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.1203 YYYY= -103.3661 ZZZZ= -12.2163 XXXY= -0.0516 XXXZ= 0.0000 YYYX= 0.1091 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.9821 XXZZ= -10.9829 YYZZ= -21.8305 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0078 N-N= 1.920244873449D+01 E-N=-3.056196915322D+02 KE= 1.120594521795D+02 Symmetry A' KE= 1.081012108493D+02 Symmetry A" KE= 3.958241330249D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.203113 29.044963 2 O -10.417813 15.904064 3 O -0.875955 2.901759 4 O -0.590572 1.702829 5 O -0.346099 1.520650 6 O -0.344560 0.808452 7 O -0.289613 1.979121 8 O -0.271840 2.167887 9 V -0.193696 1.184490 10 V -0.158314 1.694254 11 V -0.092274 1.385616 12 V -0.039395 2.253728 13 V 0.502459 2.025311 14 V 0.536644 1.930867 15 V 0.585498 2.111655 16 V 0.643868 1.876107 17 V 0.760175 1.844096 18 V 0.770342 1.917270 19 V 0.877683 2.419444 20 V 0.923663 3.409471 21 V 0.948623 3.335242 22 V 1.127082 3.205149 23 V 1.549130 2.645103 24 V 1.571352 2.690063 25 V 1.572490 2.663245 26 V 1.593371 2.722757 27 V 1.622698 2.788439 28 V 1.838188 2.802936 29 V 1.838394 2.804484 30 V 1.924005 2.894082 31 V 1.930503 2.996489 32 V 1.961576 2.757789 33 V 1.980589 2.871912 34 V 1.984393 2.797100 35 V 1.986672 2.806559 36 V 2.176995 3.051230 37 V 2.211313 3.069794 38 V 2.413299 3.803511 39 V 3.379164 9.198301 40 V 3.835944 9.602649 Total kinetic energy from orbitals= 1.120594521795D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: COH2 OPTIMISATION Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99998 -10.40107 2 C 1 S Val( 2S) 1.76969 -0.56955 3 C 1 S Ryd( 3S) 0.00066 0.75180 4 C 1 S Ryd( 4S) 0.00000 3.70213 5 C 1 px Val( 2p) 0.85412 -0.19756 6 C 1 px Ryd( 3p) 0.00045 0.60878 7 C 1 py Val( 2p) 0.77355 -0.17553 8 C 1 py Ryd( 3p) 0.00262 0.58832 9 C 1 pz Val( 2p) 0.51637 -0.19156 10 C 1 pz Ryd( 3p) 0.00001 0.50641 11 C 1 dxy Ryd( 3d) 0.00068 1.68076 12 C 1 dxz Ryd( 3d) 0.00000 1.62808 13 C 1 dyz Ryd( 3d) 0.00018 1.66163 14 C 1 dx2y2 Ryd( 3d) 0.00029 1.83949 15 C 1 dz2 Ryd( 3d) 0.00002 1.70743 16 H 2 S Val( 1S) 0.86065 -0.23778 17 H 2 S Ryd( 2S) 0.00008 0.75621 18 H 2 px Ryd( 2p) 0.00014 2.08880 19 H 2 py Ryd( 2p) 0.00004 2.02004 20 H 2 pz Ryd( 2p) 0.00001 1.96804 21 H 3 S Val( 1S) 0.86074 -0.23766 22 H 3 S Ryd( 2S) 0.00008 0.75633 23 H 3 px Ryd( 2p) 0.00014 2.08967 24 H 3 py Ryd( 2p) 0.00004 2.01963 25 H 3 pz Ryd( 2p) 0.00001 1.96819 26 O 4 S Cor( 1S) 1.99999 -19.07779 27 O 4 S Val( 2S) 1.96145 -0.95973 28 O 4 S Ryd( 3S) 0.00063 1.13945 29 O 4 S Ryd( 4S) 0.00000 3.35910 30 O 4 px Val( 2p) 1.90417 -0.26912 31 O 4 px Ryd( 3p) 0.00013 0.95081 32 O 4 py Val( 2p) 1.00861 -0.23308 33 O 4 py Ryd( 3p) 0.00005 0.99504 34 O 4 pz Val( 2p) 1.48317 -0.25514 35 O 4 pz Ryd( 3p) 0.00000 0.93172 36 O 4 dxy Ryd( 3d) 0.00017 1.85629 37 O 4 dxz Ryd( 3d) 0.00000 1.83631 38 O 4 dyz Ryd( 3d) 0.00025 1.83342 39 O 4 dx2y2 Ryd( 3d) 0.00066 1.92524 40 O 4 dz2 Ryd( 3d) 0.00017 1.85933 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.08138 1.99998 3.91373 0.00491 5.91862 H 2 0.13909 0.00000 0.86065 0.00027 0.86091 H 3 0.13899 0.00000 0.86074 0.00027 0.86101 O 4 -0.35945 1.99999 6.35741 0.00205 8.35945 ======================================================================= * Total * 0.00000 3.99997 11.99253 0.00750 16.00000 Natural Population -------------------------------------------------------- Core 3.99997 ( 99.9993% of 4) Valence 11.99253 ( 99.9377% of 12) Natural Minimal Basis 15.99250 ( 99.9531% of 16) Natural Rydberg Basis 0.00750 ( 0.0469% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.77)2p( 2.14) H 2 1S( 0.86) H 3 1S( 0.86) O 4 [core]2S( 1.96)2p( 4.40) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.49156 0.50844 2 4 0 2 3 3 0.14 2(2) 1.90 15.49156 0.50844 2 4 0 2 3 3 0.14 3(1) 1.80 15.49156 0.50844 2 4 0 2 0 3 0.14 4(2) 1.80 15.49156 0.50844 2 4 0 2 0 3 0.14 5(1) 1.70 14.27870 1.72130 2 2 0 4 1 2 0.69 6(2) 1.70 14.27870 1.72130 2 2 0 4 1 2 0.69 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000006) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000006) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000006) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000006) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. 7(1) 1.60 15.01324 0.98676 2 3 0 3 0 2 0.69 8(2) 1.60 15.01400 0.98600 2 3 0 3 0 2 0.69 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000006) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000006) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000006) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000006) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.550 to 0.600 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000006) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.600 to 0.650 and the NBO search repeated. 9(3) 1.60 15.01324 0.98676 2 3 0 3 0 2 0.69 10(4) 1.60 15.01400 0.98600 2 3 0 3 0 2 0.69 11(1) 1.50 15.01324 0.98676 2 3 0 3 0 2 0.69 12(2) 1.50 15.01400 0.98600 2 3 0 3 0 2 0.69 13(3) 1.50 15.01324 0.98676 2 3 0 3 0 2 0.69 14(4) 1.50 15.01400 0.98600 2 3 0 3 0 2 0.69 15(1) 1.90 13.69718 2.30282 2 2 0 4 2 3 0.69 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99997 ( 99.999% of 4) Valence Lewis 9.69721 ( 80.810% of 12) ================== ============================ Total Lewis 13.69718 ( 85.607% of 16) ----------------------------------------------------- Valence non-Lewis 2.30015 ( 14.376% of 16) Rydberg non-Lewis 0.00267 ( 0.017% of 16) ================== ============================ Total non-Lewis 2.30282 ( 14.393% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99999) BD ( 1) C 1 - O 4 ( 25.83%) 0.5082* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0035 0.0000 0.0000 -0.0186 0.0000 0.0000 ( 74.17%) 0.8612* O 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0007 0.0000 0.0000 0.0131 0.0000 0.0000 2. (1.99992) BD ( 2) C 1 - O 4 ( 71.79%) 0.8473* C 1 s( 90.29%)p 0.11( 9.71%)d 0.00( 0.01%) 0.0000 0.9501 -0.0111 0.0001 0.0008 0.0000 -0.3105 -0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.0028 ( 28.21%) 0.5311* O 4 s( 2.65%)p36.64( 97.24%)d 0.04( 0.10%) 0.0000 0.1607 -0.0268 -0.0003 0.0015 0.0000 0.9861 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0281 -0.0153 3. (1.99998) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) O 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.94448) LP ( 1) C 1 s( 9.77%)p 9.23( 90.20%)d 0.00( 0.03%) 0.0000 0.3114 0.0270 -0.0003 -0.0023 0.0000 0.9495 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0179 0.0001 6. (0.85470) LP*( 2) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0001 0.0000 0.0000 0.9997 -0.0214 0.0024 -0.0001 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0001 0.0000 7. (0.86079) LP*( 1) H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0000 -0.0119 -0.0057 0.0000 8. (0.86089) LP ( 1) H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0000 0.0119 -0.0056 0.0000 9. (1.98761) LP ( 1) O 4 s( 97.40%)p 0.03( 2.59%)d 0.00( 0.00%) 0.0000 0.9869 0.0020 0.0000 0.0020 0.0000 -0.1609 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0004 10. (1.90432) LP ( 2) O 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0023 0.0000 0.0000 -1.0000 -0.0008 0.0012 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 0.0000 11. (0.00163) RY*( 1) C 1 s( 1.23%)p79.28( 97.73%)d 0.84( 1.04%) 0.0000 0.0173 0.0995 0.0461 0.0001 -0.0006 -0.0304 0.9881 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0678 -0.0761 12. (0.00054) RY*( 2) C 1 s( 0.00%)p 1.00( 10.95%)d 8.13( 89.05%) 0.0000 0.0000 0.0025 -0.0005 0.0071 -0.3309 0.0000 -0.0010 0.0000 0.0000 -0.9436 0.0000 0.0000 0.0028 0.0011 13. (0.00000) RY*( 3) C 1 s( 99.79%)p 0.00( 0.21%)d 0.00( 0.00%) 14. (0.00000) RY*( 4) C 1 s( 98.92%)p 0.01( 1.07%)d 0.00( 0.01%) 15. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 89.07%)d 0.12( 10.93%) 17. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 19. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 20. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 21. (0.00010) RY*( 1) H 2 s( 83.90%)p 0.19( 16.10%) 22. (0.00001) RY*( 2) H 2 s( 7.46%)p12.40( 92.54%) 23. (0.00000) RY*( 3) H 2 s( 8.66%)p10.55( 91.34%) 24. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 25. (0.00010) RY*( 1) H 3 s( 83.71%)p 0.19( 16.29%) 26. (0.00001) RY*( 2) H 3 s( 7.53%)p12.28( 92.47%) 27. (0.00000) RY*( 3) H 3 s( 8.78%)p10.39( 91.22%) 28. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 29. (0.00014) RY*( 1) O 4 s( 0.00%)p 1.00( 89.28%)d 0.12( 10.71%) 0.0000 0.0001 0.0064 0.0008 -0.0037 0.9448 0.0005 -0.0127 0.0000 0.0000 0.3272 0.0000 0.0000 0.0077 0.0047 30. (0.00011) RY*( 2) O 4 s( 7.38%)p 6.07( 44.81%)d 6.48( 47.81%) 0.0000 0.0065 0.2688 0.0391 0.0001 -0.0156 0.0308 -0.6685 0.0000 0.0000 -0.0052 0.0000 0.0000 0.6017 0.3407 31. (0.00000) RY*( 3) O 4 s( 86.06%)p 0.16( 13.94%)d 0.00( 0.00%) 32. (0.00000) RY*( 4) O 4 s( 99.86%)p 0.00( 0.07%)d 0.00( 0.07%) 33. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 10.71%)d 8.33( 89.29%) 35. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 37. (0.00000) RY*( 9) O 4 s( 5.68%)p 6.24( 35.43%)d10.36( 58.88%) 38. (0.00000) RY*(10) O 4 s( 0.95%)p 6.24( 5.93%)d98.07( 93.12%) 39. (0.00000) BD*( 1) C 1 - O 4 ( 74.17%) 0.8612* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) ( 25.83%) -0.5082* O 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 40. (0.58466) BD*( 2) C 1 - O 4 ( 28.21%) 0.5311* C 1 s( 90.29%)p 0.11( 9.71%)d 0.00( 0.01%) 0.0000 -0.9501 0.0111 -0.0001 -0.0008 0.0000 0.3105 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.0028 ( 71.79%) -0.8473* O 4 s( 2.65%)p36.64( 97.24%)d 0.04( 0.10%) 0.0000 -0.1607 0.0268 0.0003 -0.0015 0.0000 -0.9861 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.0153 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 5. LP ( 1) C 1 -- -- 90.0 90.1 -- -- -- -- 6. LP*( 2) C 1 -- -- 90.0 0.1 -- -- -- -- 10. LP ( 2) O 4 -- -- 90.0 179.9 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) C 1 - O 4 / 5. LP ( 1) C 1 6.61 0.35 0.059 2. BD ( 2) C 1 - O 4 / 40. BD*( 2) C 1 - O 4 5.90 0.40 0.052 3. CR ( 1) C 1 / 5. LP ( 1) C 1 0.97 10.17 0.122 3. CR ( 1) C 1 / 40. BD*( 2) C 1 - O 4 0.99 10.22 0.107 4. CR ( 1) O 4 / 5. LP ( 1) C 1 1.17 18.85 0.183 4. CR ( 1) O 4 / 40. BD*( 2) C 1 - O 4 0.51 18.90 0.104 5. LP ( 1) C 1 / 19. RY*( 9) C 1 0.56 2.06 0.044 5. LP ( 1) C 1 / 30. RY*( 2) O 4 0.68 1.63 0.043 5. LP ( 1) C 1 / 40. BD*( 2) C 1 - O 4 526.98 0.05 0.165 9. LP ( 1) O 4 / 5. LP ( 1) C 1 8.23 0.71 0.094 9. LP ( 1) O 4 / 11. RY*( 1) C 1 1.89 1.57 0.049 9. LP ( 1) O 4 / 40. BD*( 2) C 1 - O 4 1.96 0.76 0.041 10. LP ( 2) O 4 / 6. LP*( 2) C 1 20.92 0.07 0.044 40. BD*( 2) C 1 - O 4 / 30. RY*( 2) O 4 1.36 1.58 0.076 from unit 1 to unit 2 2. BD ( 2) C 1 - O 4 / 7. LP*( 1) H 2 3.16 0.35 0.039 3. CR ( 1) C 1 / 7. LP*( 1) H 2 0.35 10.16 0.070 5. LP ( 1) C 1 / 21. RY*( 1) H 2 0.18 1.17 0.019 5. LP ( 1) C 1 / 22. RY*( 2) H 2 0.10 2.23 0.020 6. LP*( 2) C 1 / 21. RY*( 1) H 2 0.53 1.14 0.033 6. LP*( 2) C 1 / 22. RY*( 2) H 2 0.06 2.20 0.016 6. LP*( 2) C 1 / 23. RY*( 3) H 2 0.05 2.12 0.015 10. LP ( 2) O 4 / 7. LP*( 1) H 2 1.07 0.03 0.007 from unit 1 to unit 3 2. BD ( 2) C 1 - O 4 / 8. LP ( 1) H 3 3.16 0.35 0.039 3. CR ( 1) C 1 / 8. LP ( 1) H 3 0.35 10.16 0.070 5. LP ( 1) C 1 / 25. RY*( 1) H 3 0.18 1.17 0.019 5. LP ( 1) C 1 / 26. RY*( 2) H 3 0.10 2.23 0.020 6. LP*( 2) C 1 / 25. RY*( 1) H 3 0.53 1.14 0.033 6. LP*( 2) C 1 / 26. RY*( 2) H 3 0.06 2.20 0.016 6. LP*( 2) C 1 / 27. RY*( 3) H 3 0.05 2.12 0.014 10. LP ( 2) O 4 / 8. LP ( 1) H 3 1.04 0.03 0.007 from unit 2 to unit 1 7. LP*( 1) H 2 / 6. LP*( 2) C 1 189.81 0.04 0.084 7. LP*( 1) H 2 / 11. RY*( 1) C 1 0.06 0.86 0.010 7. LP*( 1) H 2 / 12. RY*( 2) C 1 0.06 1.79 0.014 7. LP*( 1) H 2 / 16. RY*( 6) C 1 0.19 0.97 0.018 7. LP*( 1) H 2 / 40. BD*( 2) C 1 - O 4 10.10 0.06 0.025 within unit 2 7. LP*( 1) H 2 / 21. RY*( 1) H 2 0.63 1.18 0.037 from unit 2 to unit 3 None above threshold from unit 3 to unit 1 8. LP ( 1) H 3 / 6. LP*( 2) C 1 190.54 0.04 0.084 8. LP ( 1) H 3 / 11. RY*( 1) C 1 0.06 0.86 0.010 8. LP ( 1) H 3 / 12. RY*( 2) C 1 0.06 1.79 0.014 8. LP ( 1) H 3 / 16. RY*( 6) C 1 0.18 0.97 0.018 8. LP ( 1) H 3 / 40. BD*( 2) C 1 - O 4 10.18 0.06 0.025 from unit 3 to unit 2 None above threshold within unit 3 8. LP ( 1) H 3 / 25. RY*( 1) H 3 0.63 1.18 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 4 1.99999 -0.28960 2. BD ( 2) C 1 - O 4 1.99992 -0.58294 5(g),40(g),7(r),8(r) 3. CR ( 1) C 1 1.99998 -10.40107 5(g),40(g),8(r),7(r) 4. CR ( 1) O 4 1.99999 -19.07789 5(v),40(g) 5. LP ( 1) C 1 0.94448 -0.22919 8(r),7(r),40(g),30(v),19(g) 21(r),25(r),22(r),26(r) 6. LP*( 2) C 1 0.85470 -0.19674 8(r),7(r),25(r),21(r),26(r) 22(r),23(r),27(r) 9. LP ( 1) O 4 1.98761 -0.94384 5(v),40(g),11(v) 10. LP ( 2) O 4 1.90432 -0.26918 6(v),7(r),8(r) 11. RY*( 1) C 1 0.00163 0.62234 12. RY*( 2) C 1 0.00054 1.55197 13. RY*( 3) C 1 0.00000 3.69069 14. RY*( 4) C 1 0.00000 0.74764 15. RY*( 5) C 1 0.00000 0.50631 16. RY*( 6) C 1 0.00000 0.73675 17. RY*( 7) C 1 0.00000 1.62808 18. RY*( 8) C 1 0.00000 1.66076 19. RY*( 9) C 1 0.00000 1.82841 20. RY*( 10) C 1 0.00000 1.70003 29. RY*( 1) O 4 0.00014 1.03119 30. RY*( 2) O 4 0.00011 1.40114 31. RY*( 3) O 4 0.00000 1.00855 32. RY*( 4) O 4 0.00000 3.35527 33. RY*( 5) O 4 0.00000 0.93173 34. RY*( 6) O 4 0.00000 1.77603 35. RY*( 7) O 4 0.00000 1.83631 36. RY*( 8) O 4 0.00000 1.83344 37. RY*( 9) O 4 0.00000 1.69957 38. RY*( 10) O 4 0.00000 1.81164 39. BD*( 1) C 1 - O 4 0.00000 -0.15616 40. BD*( 2) C 1 - O 4 0.58466 -0.17986 5(g),8(r),7(r),30(g) ------------------------------- Total Lewis 12.83629 ( 89.9021%) Valence non-Lewis 1.43936 ( 10.0809%) Rydberg non-Lewis 0.00243 ( 0.0170%) ------------------------------- Total unit 1 14.27808 (100.0000%) Charge unit 1 -0.27808 Molecular unit 2 (H) 7. LP*( 1) H 2 0.86079 -0.23717 5(r),6(r),40(r),21(g),8(r) 16(r),11(r),12(r) 21. RY*( 1) H 2 0.00010 0.93966 22. RY*( 2) H 2 0.00001 1.99916 23. RY*( 3) H 2 0.00000 1.92562 24. RY*( 4) H 2 0.00001 1.96804 ------------------------------- Total Lewis 0.00000 ( 0.0000%) Valence non-Lewis 0.86079 ( 99.9862%) Rydberg non-Lewis 0.00012 ( 0.0138%) ------------------------------- Total unit 2 0.86091 (100.0000%) Charge unit 2 0.13909 Molecular unit 3 (H) 8. LP ( 1) H 3 0.86089 -0.23704 5(r),6(r),40(r),25(g),7(r) 16(r),11(r),12(r) 25. RY*( 1) H 3 0.00010 0.94223 26. RY*( 2) H 3 0.00001 1.99910 27. RY*( 3) H 3 0.00000 1.92368 28. RY*( 4) H 3 0.00001 1.96819 ------------------------------- Total Lewis 0.86089 ( 99.9863%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00012 ( 0.0137%) ------------------------------- Total unit 3 0.86101 (100.0000%) Charge unit 3 0.13899 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282212 0.100993831 0.000000000 2 1 -0.054589760 0.030458739 0.000000000 3 1 0.054870739 0.030031690 0.000000000 4 8 0.000001233 -0.161484260 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.161484260 RMS 0.060620044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161484240 RMS 0.069600009 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.04307 R2 0.00000 0.04307 R3 0.00000 0.00000 0.11025 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.04307 0.04307 0.11025 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-1.44247654D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.10022703 RMS(Int)= 0.01537293 Iteration 2 RMS(Cart)= 0.01336064 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.75D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77945 -0.06250 0.00000 -0.12656 -0.12656 3.65289 R2 3.77945 -0.06254 0.00000 -0.12664 -0.12664 3.65282 R3 3.59048 -0.16148 0.00000 -0.24067 -0.24067 3.34981 A1 2.09241 -0.00311 0.00000 -0.00388 -0.00388 2.08854 A2 2.09836 0.00141 0.00000 0.00176 0.00176 2.10011 A3 2.09241 0.00170 0.00000 0.00212 0.00212 2.09453 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.161484 0.000450 NO RMS Force 0.069600 0.000300 NO Maximum Displacement 0.209146 0.001800 NO RMS Displacement 0.110909 0.001200 NO Predicted change in Energy=-5.082766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000165 -0.808103 0.000000 2 1 0 1.667736 -1.785191 0.000000 3 1 0 -1.674637 -1.773807 0.000000 4 8 0 0.000918 0.964538 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.933028 0.000000 3 H 1.932987 3.342392 0.000000 4 O 1.772642 3.215477 3.210298 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000336 0.764896 0.000000 2 1 0 1.668834 1.740965 0.000000 3 1 0 -1.673545 1.731622 0.000000 4 8 0 0.000336 -1.007745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 89.7738067 17.4589397 14.6163885 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 20.4078831852 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 3.94D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.082602946 A.U. after 15 cycles NFock= 15 Conv=0.82D-09 -V/T= 2.0182 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283694 0.124483010 0.000000000 2 1 -0.058168566 0.032893739 0.000000000 3 1 0.058468480 0.032436692 0.000000000 4 8 -0.000016220 -0.189813441 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.189813441 RMS 0.070982113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.189813415 RMS 0.080154585 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.87D-02 DEPred=-5.08D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.03689 R2 -0.00618 0.03688 R3 -0.03408 -0.03408 -0.08185 A1 -0.00016 -0.00016 -0.00028 0.15992 A2 0.00005 0.00005 -0.00004 0.00004 0.15998 A3 0.00011 0.00011 0.00032 0.00004 -0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15998 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09967 0.00230 0.04307 0.04852 0.15988 Eigenvalues --- 0.16000 RFO step: Lambda=-2.67104822D-01 EMin=-9.96666462D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.10864926 RMS(Int)= 0.09802836 Iteration 2 RMS(Cart)= 0.06551333 RMS(Int)= 0.02243545 Iteration 3 RMS(Cart)= 0.01942967 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65289 -0.06682 0.00000 -0.14750 -0.14750 3.50540 R2 3.65282 -0.06685 0.00000 -0.14757 -0.14757 3.50525 R3 3.34981 -0.18981 0.00000 -0.45936 -0.45936 2.89045 A1 2.08854 -0.00260 0.00000 -0.00340 -0.00340 2.08514 A2 2.10011 0.00113 0.00000 0.00133 0.00133 2.10144 A3 2.09453 0.00146 0.00000 0.00207 0.00207 2.09661 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.189813 0.000450 NO RMS Force 0.080155 0.000300 NO Maximum Displacement 0.379012 0.001800 NO RMS Displacement 0.180789 0.001200 NO Predicted change in Energy=-1.195122D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000351 -0.765586 0.000000 2 1 0 1.598732 -1.705728 0.000000 3 1 0 -1.605476 -1.695222 0.000000 4 8 0 0.000949 0.763973 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.854976 0.000000 3 H 1.854899 3.204225 0.000000 4 O 1.529559 2.941486 2.937387 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000278 0.647918 0.000000 2 1 0 1.600160 1.586702 0.000000 3 1 0 -1.604056 1.578919 0.000000 4 8 0 0.000278 -0.881641 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 97.6827500 22.7726954 18.4674051 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 23.0753628329 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 2.58D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000066 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.200946737 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0185 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241732 0.163762737 0.000000000 2 1 -0.061082474 0.034064018 0.000000000 3 1 0.061382190 0.033577434 0.000000000 4 8 -0.000057984 -0.231404188 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.231404188 RMS 0.086676043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231404154 RMS 0.095132585 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.18D-01 DEPred=-1.20D-01 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.90D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.04132 R2 -0.00174 0.04132 R3 -0.01946 -0.01944 -0.07801 A1 -0.00051 -0.00051 -0.00360 0.15984 A2 0.00023 0.00023 0.00161 0.00007 0.15996 A3 0.00028 0.00028 0.00199 0.00008 -0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15996 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08421 0.00230 0.04307 0.04570 0.15985 Eigenvalues --- 0.16000 RFO step: Lambda=-2.95692882D-01 EMin=-8.42065828D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.13129604 RMS(Int)= 0.22525998 Iteration 2 RMS(Cart)= 0.06667717 RMS(Int)= 0.14962784 Iteration 3 RMS(Cart)= 0.06546482 RMS(Int)= 0.07403495 Iteration 4 RMS(Cart)= 0.06411615 RMS(Int)= 0.00000056 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.49D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50540 -0.06992 0.00000 -0.20775 -0.20775 3.29765 R2 3.50525 -0.06994 0.00000 -0.20777 -0.20777 3.29748 R3 2.89045 -0.23140 0.00000 -0.79588 -0.79588 2.09457 A1 2.08514 -0.00386 0.00000 -0.01288 -0.01288 2.07226 A2 2.10144 0.00173 0.00000 0.00577 0.00577 2.10721 A3 2.09661 0.00213 0.00000 0.00711 0.00711 2.10371 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.231404 0.000450 NO RMS Force 0.095133 0.000300 NO Maximum Displacement 0.640113 0.001800 NO RMS Displacement 0.298486 0.001200 NO Predicted change in Energy=-2.427717D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000560 -0.683158 0.000000 2 1 0 1.498219 -1.576930 0.000000 3 1 0 -1.504690 -1.567715 0.000000 4 8 0 0.000884 0.425240 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.745041 0.000000 3 H 1.744950 3.002923 0.000000 4 O 1.108399 2.500139 2.497724 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000190 0.443054 0.000000 2 1 0 1.500132 1.334872 0.000000 3 1 0 -1.502787 1.329570 0.000000 4 8 0 0.000190 -0.665346 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 111.2178985 39.5401794 29.1697514 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.1198431080 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 9.91D-03 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000140 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.346701778 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587294 -0.184231607 0.000000000 2 1 -0.056660395 0.027215633 0.000000000 3 1 0.056866449 0.026737038 0.000000000 4 8 0.000381240 0.130278936 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.184231607 RMS 0.070008410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130279322 RMS 0.059813815 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.46D-01 DEPred=-2.43D-01 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 6.00D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.04240 R2 -0.00066 0.04240 R3 -0.00169 -0.00162 0.45563 A1 -0.00061 -0.00061 -0.01321 0.16012 A2 0.00029 0.00029 0.00645 -0.00006 0.16003 A3 0.00032 0.00032 0.00676 -0.00006 0.00003 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16003 D1 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04172 0.04307 0.15931 0.16000 Eigenvalues --- 0.45653 RFO step: Lambda=-9.35507138D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.09107. Iteration 1 RMS(Cart)= 0.12049744 RMS(Int)= 0.19126284 Iteration 2 RMS(Cart)= 0.09847151 RMS(Int)= 0.08435518 Iteration 3 RMS(Cart)= 0.07824882 RMS(Int)= 0.00000567 Iteration 4 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.06260 0.01892 -0.57579 -0.55688 2.74077 R2 3.29748 -0.06257 0.01892 -0.57565 -0.55673 2.74075 R3 2.09457 0.13028 0.07248 0.06944 0.14192 2.23649 A1 2.07226 -0.01256 0.00117 -0.04911 -0.04793 2.02433 A2 2.10721 0.00606 -0.00053 0.02346 0.02294 2.13015 A3 2.10371 0.00650 -0.00065 0.02565 0.02500 2.12871 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.130279 0.000450 NO RMS Force 0.059814 0.000300 NO Maximum Displacement 0.513275 0.001800 NO RMS Displacement 0.283206 0.001200 NO Predicted change in Energy=-7.093665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001075 -0.762154 0.000000 2 1 0 1.226605 -1.534378 0.000000 3 1 0 -1.233119 -1.527372 0.000000 4 8 0 0.001441 0.421341 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.450355 0.000000 3 H 1.450342 2.459734 0.000000 4 O 1.183497 2.307783 2.306864 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000068 0.495658 0.000000 2 1 0 1.229388 1.265269 0.000000 3 1 0 -1.230345 1.263495 0.000000 4 8 0 0.000068 -0.687839 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7623148 37.3556376 30.4855228 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.7252703118 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.16D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000259 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.434799226 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0128 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327185 -0.065314103 0.000000000 2 1 -0.067114775 0.036832869 0.000000000 3 1 0.067354260 0.036369213 0.000000000 4 8 0.000087700 -0.007887979 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.067354260 RMS 0.036570293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076421798 RMS 0.041137806 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.81D-02 DEPred=-7.09D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 2.4000D+00 2.4068D+00 Trust test= 1.24D+00 RLast= 8.02D-01 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.06960 R2 0.02659 0.06971 R3 0.46513 0.46564 4.56259 A1 -0.01907 -0.01908 -0.12399 0.16178 A2 0.00909 0.00909 0.05895 -0.00084 0.16039 A3 0.00998 0.00999 0.06504 -0.00094 0.00044 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16050 D1 0.00000 0.00230 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00230 0.04307 0.15810 0.16000 Eigenvalues --- 4.66290 RFO step: Lambda=-1.62783769D-02 EMin= 5.11332767D-04 Quartic linear search produced a step of 1.48485. Iteration 1 RMS(Cart)= 0.15271606 RMS(Int)= 0.53407808 Iteration 2 RMS(Cart)= 0.09350174 RMS(Int)= 0.42702357 Iteration 3 RMS(Cart)= 0.09772045 RMS(Int)= 0.32011905 Iteration 4 RMS(Cart)= 0.09757660 RMS(Int)= 0.21321456 Iteration 5 RMS(Cart)= 0.09758897 RMS(Int)= 0.10631008 Iteration 6 RMS(Cart)= 0.09704519 RMS(Int)= 0.00000103 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74077 -0.07642 -0.82688 -0.36736 -1.19423 1.54654 R2 2.74075 -0.07641 -0.82666 -0.36726 -1.19392 1.54683 R3 2.23649 -0.00789 0.21072 0.02265 0.23338 2.46986 A1 2.02433 -0.00840 -0.07117 -0.04267 -0.11385 1.91048 A2 2.13015 0.00408 0.03406 0.02081 0.05487 2.18502 A3 2.12871 0.00432 0.03712 0.02186 0.05897 2.18769 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.076422 0.000450 NO RMS Force 0.041138 0.000300 NO Maximum Displacement 1.061380 0.001800 NO RMS Displacement 0.594763 0.001200 NO Predicted change in Energy=-1.812313D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002136 -0.941090 0.000000 2 1 0 0.665022 -1.415081 0.000000 3 1 0 -0.671461 -1.412287 0.000000 4 8 0 0.002427 0.365896 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 0.818394 0.000000 3 H 0.818548 1.336486 0.000000 4 O 1.306994 1.900240 1.901594 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000071 0.594423 0.000000 2 1 0 0.668739 1.066081 0.000000 3 1 0 -0.667746 1.067953 0.000000 4 8 0 -0.000071 -0.712571 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 561.4793006 34.8354440 32.8004312 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0428401708 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.42D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000304 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.313634765 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001275020 0.551513434 0.000000000 2 1 0.373877634 -0.224697128 0.000000000 3 1 -0.374615661 -0.222590641 0.000000000 4 8 -0.000536993 -0.104225665 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.551513434 RMS 0.240691494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.434925328 RMS 0.236209761 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 1.21D-01 DEPred=-1.81D-01 R=-6.69D-01 Trust test=-6.69D-01 RLast= 1.71D+00 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27321 R2 0.23000 0.27292 R3 0.38000 0.38050 4.18985 A1 -0.00494 -0.00497 -0.15584 0.16111 A2 0.00219 0.00220 0.07509 -0.00047 0.16020 A3 0.00275 0.00277 0.08075 -0.00064 0.00028 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16036 D1 0.00000 0.00230 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.45970. Iteration 1 RMS(Cart)= 0.10438212 RMS(Int)= 0.18627324 Iteration 2 RMS(Cart)= 0.09894975 RMS(Int)= 0.07934478 Iteration 3 RMS(Cart)= 0.07303340 RMS(Int)= 0.00002021 Iteration 4 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.54654 0.43493 0.54899 0.00000 0.54899 2.09553 R2 1.54683 0.43446 0.54884 0.00000 0.54884 2.09567 R3 2.46986 -0.10423 -0.10728 0.00000 -0.10728 2.36258 A1 1.91048 0.03454 0.05233 0.00000 0.05233 1.96282 A2 2.18502 -0.01706 -0.02522 0.00000 -0.02522 2.15979 A3 2.18769 -0.01749 -0.02711 0.00000 -0.02711 2.16057 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.434925 0.000450 NO RMS Force 0.236210 0.000300 NO Maximum Displacement 0.479405 0.001800 NO RMS Displacement 0.270627 0.001200 NO Predicted change in Energy=-2.378257D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001654 -0.854991 0.000000 2 1 0 0.918532 -1.473805 0.000000 3 1 0 -0.925151 -1.468992 0.000000 4 8 0 0.002126 0.395226 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.108906 0.000000 3 H 1.108983 1.843689 0.000000 4 O 1.250223 2.081604 2.082103 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000026 0.548060 0.000000 2 1 0 0.922027 1.164088 0.000000 3 1 0 -0.921662 1.164851 0.000000 4 8 0 -0.000026 -0.702163 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 295.0439587 35.9795515 32.0688682 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.3970523854 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.34D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000204 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000108 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.500007560 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219962 0.053991634 0.000000000 2 1 0.002550273 0.006121728 0.000000000 3 1 -0.002511234 0.006218114 0.000000000 4 8 -0.000259000 -0.066331476 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066331476 RMS 0.024839531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066331956 RMS 0.025434830 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11740 R2 0.07434 0.11741 R3 0.37793 0.37843 4.21469 A1 -0.01006 -0.01008 -0.16221 0.16254 A2 0.00474 0.00476 0.07820 -0.00117 0.16053 A3 0.00531 0.00533 0.08401 -0.00137 0.00063 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16074 D1 0.00000 0.00230 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04307 0.11979 0.15627 0.16000 Eigenvalues --- 4.29419 RFO step: Lambda=-1.32524324D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.03076. Iteration 1 RMS(Cart)= 0.02198923 RMS(Int)= 0.00023664 Iteration 2 RMS(Cart)= 0.00019631 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09553 -0.00130 0.01985 -0.01040 0.00945 2.10498 R2 2.09567 -0.00135 0.01984 -0.01134 0.00851 2.10418 R3 2.36258 -0.06633 -0.00388 -0.01101 -0.01489 2.34769 A1 1.96282 0.00913 0.00189 0.03803 0.03993 2.00274 A2 2.15979 -0.00450 -0.00091 -0.01893 -0.01984 2.13995 A3 2.16057 -0.00463 -0.00098 -0.01910 -0.02008 2.14049 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.066332 0.000450 NO RMS Force 0.025435 0.000300 NO Maximum Displacement 0.030730 0.001800 NO RMS Displacement 0.021982 0.001200 NO Predicted change in Energy=-7.995082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001738 -0.861002 0.000000 2 1 0 0.934793 -1.464076 0.000000 3 1 0 -0.941134 -1.458819 0.000000 4 8 0 0.001930 0.381334 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.113906 0.000000 3 H 1.113485 1.875934 0.000000 4 O 1.242342 2.067794 2.067736 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000043 0.546115 0.000000 2 1 0 0.938265 1.146421 0.000000 3 1 0 -0.937670 1.146703 0.000000 4 8 0 -0.000043 -0.696227 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 284.9881391 36.5952059 32.4307829 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.5242773106 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.31D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.501231755 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393733 0.046346124 0.000000000 2 1 -0.002360804 0.004271215 0.000000000 3 1 0.002167204 0.004172538 0.000000000 4 8 -0.000200133 -0.054789877 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.054789877 RMS 0.020808677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054790229 RMS 0.020884341 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.22D-03 DEPred=-8.00D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 2.0182D+00 1.5802D-01 Trust test= 1.53D+00 RLast= 5.27D-02 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11889 R2 0.07421 0.11579 R3 0.11041 0.11426 1.41382 A1 0.04820 0.04562 0.12520 0.16815 A2 -0.02406 -0.02278 -0.06306 -0.00412 0.16208 A3 -0.02414 -0.02284 -0.06214 -0.00403 0.00204 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16199 D1 0.00000 0.00230 ITU= 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04307 0.09998 0.16000 0.22292 Eigenvalues --- 1.45475 RFO step: Lambda=-1.33467411D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.62056. Iteration 1 RMS(Cart)= 0.03578014 RMS(Int)= 0.00056554 Iteration 2 RMS(Cart)= 0.00057789 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10498 -0.00430 0.01531 -0.03990 -0.02459 2.08039 R2 2.10418 -0.00407 0.01379 -0.02543 -0.01165 2.09253 R3 2.34769 -0.05479 -0.02413 -0.01973 -0.04386 2.30382 A1 2.00274 0.00328 0.06470 -0.00436 0.06035 2.06309 A2 2.13995 -0.00159 -0.03216 0.00217 -0.02999 2.10996 A3 2.14049 -0.00168 -0.03254 0.00218 -0.03036 2.11013 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.054790 0.000450 NO RMS Force 0.020884 0.000300 NO Maximum Displacement 0.064551 0.001800 NO RMS Displacement 0.035688 0.001200 NO Predicted change in Energy=-1.432406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000241 -0.871950 0.000000 2 1 0 0.942909 -1.439787 0.000000 3 1 0 -0.951949 -1.438001 0.000000 4 8 0 0.003133 0.347175 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.100895 0.000000 3 H 1.107322 1.894859 0.000000 4 O 1.219130 2.019013 2.024608 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000339 0.538696 0.000000 2 1 0 0.945057 1.103920 0.000000 3 1 0 -0.949799 1.107379 0.000000 4 8 0 0.000339 -0.680434 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 279.3240198 38.3095162 33.6890373 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.0533737675 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.23D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000202 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.502734860 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003059193 0.026082906 0.000000000 2 1 0.001417788 -0.005743474 0.000000000 3 1 0.001758245 -0.003709490 0.000000000 4 8 -0.000116841 -0.016629942 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026082906 RMS 0.009210929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016630202 RMS 0.007008841 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.50D-03 DEPred=-1.43D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 2.0182D+00 2.7045D-01 Trust test= 1.05D+00 RLast= 9.01D-02 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13139 R2 0.07802 0.11641 R3 0.15238 0.10884 0.92785 A1 0.02595 0.03971 0.08344 0.20570 A2 -0.01283 -0.01977 -0.04090 -0.02313 0.17171 A3 -0.01312 -0.01995 -0.04255 -0.02257 0.01143 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.17114 D1 0.00000 0.00230 ITU= 1 1 0 -1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.04327 0.14388 0.15999 0.22726 Eigenvalues --- 0.98979 RFO step: Lambda=-9.27270430D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03475. Iteration 1 RMS(Cart)= 0.02292526 RMS(Int)= 0.00021285 Iteration 2 RMS(Cart)= 0.00022357 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08039 0.00418 -0.00085 0.07520 0.07434 2.15473 R2 2.09253 0.00039 -0.00040 -0.01038 -0.01078 2.08175 R3 2.30382 -0.01663 -0.00152 -0.02426 -0.02579 2.27804 A1 2.06309 -0.00576 0.00210 -0.02452 -0.02242 2.04067 A2 2.10996 0.00296 -0.00104 0.01277 0.01173 2.12169 A3 2.11013 0.00280 -0.00106 0.01175 0.01069 2.12082 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016630 0.000450 NO RMS Force 0.007009 0.000300 NO Maximum Displacement 0.034662 0.001800 NO RMS Displacement 0.022962 0.001200 NO Predicted change in Energy=-4.668453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009659 -0.858821 0.000000 2 1 0 0.960375 -1.458129 0.000000 3 1 0 -0.950250 -1.432273 0.000000 4 8 0 -0.006613 0.346660 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.140235 0.000000 3 H 1.101616 1.910800 0.000000 4 O 1.205484 2.047518 2.013716 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002025 0.529450 0.000000 2 1 0 0.969520 1.126305 0.000000 3 1 0 -0.941164 1.105277 0.000000 4 8 0 -0.002025 -0.676035 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 274.6891894 38.8126093 34.0074737 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1843579316 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.19D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000964 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.502602132 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016684301 -0.002742919 0.000000000 2 1 -0.014944331 0.005968727 0.000000000 3 1 -0.002201600 -0.005293232 0.000000000 4 8 0.000461630 0.002067423 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016684301 RMS 0.006965396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015850777 RMS 0.006608929 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 DE= 1.33D-04 DEPred=-4.67D-04 R=-2.84D-01 Trust test=-2.84D-01 RLast= 8.40D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30727 R2 0.03502 0.12494 R3 0.04544 0.15484 0.80063 A1 0.03780 0.04496 -0.00718 0.17021 A2 -0.01328 -0.02366 0.00042 -0.00529 0.16291 A3 -0.02452 -0.02130 0.00675 -0.00491 0.00238 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16253 D1 0.00000 0.00230 ITU= -1 1 1 0 -1 1 1 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57089. Iteration 1 RMS(Cart)= 0.01312728 RMS(Int)= 0.00006858 Iteration 2 RMS(Cart)= 0.00007111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.08D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15473 -0.01585 -0.04244 0.00000 -0.04244 2.11229 R2 2.08175 0.00464 0.00616 0.00000 0.00616 2.08791 R3 2.27804 0.00207 0.01472 0.00000 0.01472 2.29276 A1 2.04067 -0.00434 0.01280 0.00000 0.01280 2.05347 A2 2.12169 0.00165 -0.00669 0.00000 -0.00669 2.11500 A3 2.12082 0.00269 -0.00610 0.00000 -0.00610 2.11472 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015851 0.000450 NO RMS Force 0.006609 0.000300 NO Maximum Displacement 0.019855 0.001800 NO RMS Displacement 0.013118 0.001200 NO Predicted change in Energy=-1.794904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004300 -0.866332 0.000000 2 1 0 0.950439 -1.447622 0.000000 3 1 0 -0.951263 -1.435547 0.000000 4 8 0 -0.001024 0.346938 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.117776 0.000000 3 H 1.104874 1.901741 0.000000 4 O 1.213275 2.031189 2.019953 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000680 0.534732 0.000000 2 1 0 0.955625 1.113443 0.000000 3 1 0 -0.946104 1.106502 0.000000 4 8 0 -0.000680 -0.678542 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 277.3065156 38.5258809 33.8264152 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1079653046 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.21D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000423 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000542 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -114.502931667 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006011573 0.013605182 0.000000000 2 1 -0.006185769 -0.000421663 0.000000000 3 1 0.000054860 -0.004372529 0.000000000 4 8 0.000119337 -0.008810990 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013605182 RMS 0.005450163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008810635 RMS 0.004596916 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 11 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.32637 R2 0.03310 0.12506 R3 0.04703 0.14789 0.79408 A1 0.03458 0.04579 -0.01055 0.16540 A2 -0.01176 -0.02398 0.00316 -0.00306 0.16186 A3 -0.02282 -0.02181 0.00739 -0.00234 0.00121 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16114 D1 0.00000 0.00230 ITU= 0 -1 1 1 0 -1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06248 0.15944 0.18336 0.33775 Eigenvalues --- 0.83089 RFO step: Lambda=-8.59049932D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00018. Iteration 1 RMS(Cart)= 0.02812176 RMS(Int)= 0.00060162 Iteration 2 RMS(Cart)= 0.00064814 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11229 -0.00506 -0.00001 -0.01159 -0.01159 2.10070 R2 2.08791 0.00221 0.00000 0.07918 0.07918 2.16709 R3 2.29276 -0.00881 0.00000 -0.02615 -0.02615 2.26661 A1 2.05347 -0.00515 0.00000 -0.05118 -0.05118 2.00229 A2 2.11500 0.00241 0.00000 0.02499 0.02499 2.13998 A3 2.11472 0.00274 0.00000 0.02619 0.02619 2.14091 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008811 0.000450 NO RMS Force 0.004597 0.000300 NO Maximum Displacement 0.049837 0.001800 NO RMS Displacement 0.028334 0.001200 NO Predicted change in Energy=-4.342575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005732 -0.846006 0.000000 2 1 0 0.940225 -1.448062 0.000000 3 1 0 -0.961607 -1.461919 0.000000 4 8 0 0.009502 0.353424 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.111642 0.000000 3 H 1.146775 1.901883 0.000000 4 O 1.199437 2.027707 2.058768 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001814 0.523589 0.000000 2 1 0 0.938194 1.122705 0.000000 3 1 0 -0.963585 1.142539 0.000000 4 8 0 0.001814 -0.675847 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 277.2748117 38.8330724 34.0625254 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2242227171 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.18D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000986 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.502490263 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014173984 -0.019338531 0.000000000 2 1 -0.000521501 0.000089127 0.000000000 3 1 0.015114206 0.009939978 0.000000000 4 8 -0.000418721 0.009309426 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019338531 RMS 0.009079481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018087870 RMS 0.007695700 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 12 11 DE= 4.41D-04 DEPred=-4.34D-04 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.05D-01 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30507 R2 0.00946 0.28238 R3 0.02923 0.02616 0.83827 A1 0.01327 0.01667 -0.02697 0.14537 A2 -0.00091 -0.01439 0.01422 0.00745 0.15650 A3 -0.01236 -0.00228 0.01276 0.00719 -0.00395 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15676 D1 0.00000 0.00230 ITU= -1 0 -1 1 1 0 -1 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67844. Iteration 1 RMS(Cart)= 0.01935227 RMS(Int)= 0.00027588 Iteration 2 RMS(Cart)= 0.00028956 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10070 -0.00049 0.00787 0.00000 0.00787 2.10856 R2 2.16709 -0.01809 -0.05372 0.00000 -0.05372 2.11337 R3 2.26661 0.00931 0.01774 0.00000 0.01774 2.28435 A1 2.00229 0.00005 0.03472 0.00000 0.03472 2.03701 A2 2.13998 0.00048 -0.01695 0.00000 -0.01695 2.12303 A3 2.14091 -0.00053 -0.01777 0.00000 -0.01777 2.12314 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018088 0.000450 NO RMS Force 0.007696 0.000300 NO Maximum Displacement 0.033932 0.001800 NO RMS Displacement 0.019270 0.001200 NO Predicted change in Energy=-1.114762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001037 -0.859818 0.000000 2 1 0 0.947284 -1.447784 0.000000 3 1 0 -0.954702 -1.443963 0.000000 4 8 0 0.002307 0.349002 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.115804 0.000000 3 H 1.118347 1.901990 0.000000 4 O 1.208825 2.030129 2.032386 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000131 0.531155 0.000000 2 1 0 0.950076 1.116495 0.000000 3 1 0 -0.951913 1.117936 0.000000 4 8 0 0.000131 -0.677670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 277.2335852 38.6269772 33.9032366 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1436612014 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.20D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000337 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000649 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') Virtual (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.503068485 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001110496 0.002927489 0.000000000 2 1 -0.004367455 -0.000235296 0.000000000 3 1 0.005520910 0.000498291 0.000000000 4 8 -0.000042959 -0.003190485 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005520910 RMS 0.002412523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004968195 RMS 0.003070868 Search for a local minimum. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 12 11 13 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.29432 R2 0.00594 0.30706 R3 0.02159 0.03041 0.84352 A1 0.01403 0.01495 -0.03155 0.14447 A2 -0.00100 -0.01365 0.01461 0.00784 0.15634 A3 -0.01303 -0.00130 0.01694 0.00768 -0.00418 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15650 D1 0.00000 0.00230 ITU= 0 -1 0 -1 1 1 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13040 0.15949 0.29337 0.31092 Eigenvalues --- 0.84802 RFO step: Lambda=-2.43421040D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00056. Iteration 1 RMS(Cart)= 0.01349640 RMS(Int)= 0.00010148 Iteration 2 RMS(Cart)= 0.00008230 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.01D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10856 -0.00359 0.00000 -0.00987 -0.00987 2.09869 R2 2.11337 -0.00497 -0.00001 -0.01378 -0.01379 2.09958 R3 2.28435 -0.00319 0.00000 -0.00438 -0.00438 2.27997 A1 2.03701 -0.00349 0.00001 -0.02398 -0.02398 2.01304 A2 2.12303 0.00178 0.00000 0.01206 0.01206 2.13509 A3 2.12314 0.00171 0.00000 0.01192 0.01192 2.13506 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004968 0.000450 NO RMS Force 0.003071 0.000300 NO Maximum Displacement 0.024220 0.001800 NO RMS Displacement 0.013510 0.001200 NO Predicted change in Energy=-1.218542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001447 -0.855233 0.000000 2 1 0 0.935330 -1.451754 0.000000 3 1 0 -0.941885 -1.446847 0.000000 4 8 0 0.001853 0.351272 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110580 0.000000 3 H 1.111049 1.877221 0.000000 4 O 1.206509 2.030340 2.030732 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000026 0.528996 0.000000 2 1 0 0.938431 1.122952 0.000000 3 1 0 -0.938791 1.123180 0.000000 4 8 0 0.000026 -0.677513 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 284.5974915 38.6451925 34.0249768 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2211770994 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.20D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000039 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.503198605 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219050 -0.000187821 0.000000000 2 1 -0.000202586 -0.000132942 0.000000000 3 1 0.000423333 0.000008654 0.000000000 4 8 -0.000001697 0.000312109 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423333 RMS 0.000186787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362935 RMS 0.000233178 Search for a local minimum. Step number 14 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 10 9 12 11 13 14 DE= -1.30D-04 DEPred=-1.22D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 5.0454D-01 1.0257D-01 Trust test= 1.07D+00 RLast= 3.42D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.29241 R2 0.00558 0.28928 R3 0.03351 0.03313 0.86605 A1 0.01054 0.01154 -0.02990 0.13816 A2 0.00085 -0.01202 0.01499 0.01093 0.15484 A3 -0.01139 0.00048 0.01490 0.01090 -0.00577 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15487 D1 0.00000 0.00230 ITU= 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.12274 0.15941 0.28627 0.29563 Eigenvalues --- 0.87156 RFO step: Lambda=-4.72517927D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06771. Iteration 1 RMS(Cart)= 0.00118059 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.16D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09869 -0.00010 -0.00067 0.00044 -0.00023 2.09847 R2 2.09958 -0.00036 -0.00093 -0.00021 -0.00114 2.09843 R3 2.27997 0.00031 -0.00030 0.00060 0.00030 2.28027 A1 2.01304 -0.00031 -0.00162 -0.00056 -0.00218 2.01086 A2 2.13509 0.00016 0.00082 0.00026 0.00107 2.13616 A3 2.13506 0.00015 0.00081 0.00030 0.00111 2.13617 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000233 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.001181 0.001200 YES Predicted change in Energy=-7.785891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001554 -0.854858 0.000000 2 1 0 0.934475 -1.452330 0.000000 3 1 0 -0.940830 -1.447180 0.000000 4 8 0 0.001761 0.351806 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110460 0.000000 3 H 1.110444 1.875312 0.000000 4 O 1.206669 2.030975 2.030967 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.528972 0.000000 2 1 0 0.937665 1.123870 0.000000 3 1 0 -0.937647 1.123871 0.000000 4 8 0 -0.000001 -0.677697 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1773911 38.6242918 34.0170399 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2196588774 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.20D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000014 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -114.503199363 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008900 0.000016089 0.000000000 2 1 -0.000004751 0.000006145 0.000000000 3 1 -0.000003354 0.000001924 0.000000000 4 8 -0.000000795 -0.000024159 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024159 RMS 0.000009118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024161 RMS 0.000009773 Search for a local minimum. Step number 15 out of a maximum of 20 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 8 10 9 12 11 13 14 15 DE= -7.58D-07 DEPred=-7.79D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 2.93D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.29016 R2 0.00352 0.28797 R3 0.03117 0.02651 0.86766 A1 0.00962 0.01298 -0.03436 0.14016 A2 0.00136 -0.01261 0.01707 0.01012 0.15516 A3 -0.01098 -0.00037 0.01729 0.00972 -0.00527 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15556 D1 0.00000 0.00230 ITU= 0 1 0 -1 0 -1 1 1 Eigenvalues --- 0.00230 0.12491 0.15944 0.28672 0.29281 Eigenvalues --- 0.87278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-7.79303517D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98618 0.01382 Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09847 -0.00001 0.00000 -0.00003 -0.00002 2.09844 R2 2.09843 0.00000 0.00002 -0.00001 0.00001 2.09844 R3 2.28027 -0.00002 0.00000 -0.00002 -0.00003 2.28025 A1 2.01086 0.00000 0.00003 0.00000 0.00003 2.01088 A2 2.13616 0.00000 -0.00001 0.00001 -0.00001 2.13615 A3 2.13617 0.00000 -0.00002 0.00000 -0.00002 2.13615 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-4.942359D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1104 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2067 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2136 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3929 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3935 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001554 -0.854858 0.000000 2 1 0 0.934475 -1.452330 0.000000 3 1 0 -0.940830 -1.447180 0.000000 4 8 0 0.001761 0.351806 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110460 0.000000 3 H 1.110444 1.875312 0.000000 4 O 1.206669 2.030975 2.030967 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.528972 0.000000 2 1 0 0.937665 1.123870 0.000000 3 1 0 -0.937647 1.123871 0.000000 4 8 0 -0.000001 -0.677697 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1773911 38.6242918 34.0170399 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17002 -10.28949 -1.06090 -0.63680 -0.49433 Alpha occ. eigenvalues -- -0.44942 -0.39922 -0.26815 Alpha virt. eigenvalues -- -0.04306 0.10138 0.18197 0.21798 0.50675 Alpha virt. eigenvalues -- 0.61958 0.62370 0.68748 0.80130 0.82922 Alpha virt. eigenvalues -- 0.87942 0.95784 1.05735 1.36815 1.37527 Alpha virt. eigenvalues -- 1.46696 1.66707 1.80085 1.81203 1.98025 Alpha virt. eigenvalues -- 2.01272 2.10161 2.23922 2.52108 2.61765 Alpha virt. eigenvalues -- 2.70332 2.81150 2.92271 3.24822 3.48604 Alpha virt. eigenvalues -- 3.71691 4.24661 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17002 -10.28949 -1.06090 -0.63680 -0.49433 1 1 C 1S 0.00003 0.99277 -0.11683 -0.16440 0.00000 2 2S 0.00055 0.04852 0.22784 0.34690 0.00001 3 2PX 0.00000 0.00000 0.00000 -0.00001 0.43996 4 2PY 0.00008 -0.00091 -0.19031 0.21806 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00747 0.08270 0.31015 0.00001 7 3PX 0.00000 0.00000 0.00000 0.00000 0.15160 8 3PY 0.00193 -0.00179 0.01620 0.08319 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 -0.00940 -0.02374 0.00596 0.00000 11 4YY -0.00084 -0.00848 0.02354 -0.02011 0.00000 12 4ZZ 0.00000 -0.00989 -0.01961 -0.01214 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00303 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00005 -0.00046 0.02933 0.18281 0.19583 17 2S -0.00019 0.00206 -0.00487 0.07744 0.14389 18 3PX 0.00001 0.00015 -0.00469 -0.01243 -0.00493 19 3PY 0.00004 0.00015 -0.00512 -0.00487 -0.00687 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00005 -0.00046 0.02933 0.18282 -0.19582 22 2S -0.00019 0.00206 -0.00487 0.07744 -0.14389 23 3PX -0.00001 -0.00015 0.00469 0.01243 -0.00493 24 3PY 0.00004 0.00015 -0.00512 -0.00487 0.00687 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.99282 -0.00021 -0.19661 0.08717 0.00000 27 2S 0.02597 0.00020 0.43400 -0.20074 -0.00001 28 2PX 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Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.73933 3 2PX 0.75299 4 2PY 0.74660 5 2PZ 0.44873 6 3S 0.49802 7 3PX 0.24541 8 3PY 0.09895 9 3PZ 0.27619 10 4XX -0.01106 11 4YY 0.01031 12 4ZZ -0.02728 13 4XY 0.04157 14 4XZ 0.00000 15 4YZ 0.01208 16 2 H 1S 0.53844 17 2S 0.36869 18 3PX 0.00667 19 3PY 0.00328 20 3PZ 0.00130 21 3 H 1S 0.53845 22 2S 0.36868 23 3PX 0.00667 24 3PY 0.00328 25 3PZ 0.00130 26 4 O 1S 1.99275 27 2S 0.92127 28 2PX 1.15961 29 2PY 0.94458 30 2PZ 0.75052 31 3S 0.99490 32 3PX 0.66989 33 3PY 0.40477 34 3PZ 0.49835 35 4XX -0.01331 36 4YY 0.00273 37 4ZZ -0.00518 38 4XY 0.00711 39 4XZ 0.00000 40 4YZ 0.01153 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.578250 0.341724 0.341723 0.562021 2 H 0.341724 0.727531 -0.097057 -0.053809 3 H 0.341723 -0.097057 0.727526 -0.053809 4 O 0.562021 -0.053809 -0.053809 7.885107 Mulliken charges: 1 1 C 0.176282 2 H 0.081612 3 H 0.081617 4 O -0.339511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339511 4 O -0.339511 Electronic spatial extent (au): = 60.3144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.1826 Z= 0.0000 Tot= 2.1826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4989 YY= -11.9414 ZZ= -11.3932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1123 YY= -0.3302 ZZ= 0.2179 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -1.2789 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0507 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9205 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0677 YYYY= -44.5686 ZZZZ= -9.1631 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1677 XXZZ= -4.7605 YYZZ= -8.9276 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121965887736D+01 E-N=-3.308483298816D+02 KE= 1.134846624633D+02 Symmetry A' KE= 1.098505406948D+02 Symmetry A" KE= 3.634121768557D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170021 29.030814 2 O -10.289490 15.882549 3 O -1.060895 2.716328 4 O -0.636799 1.596096 5 O -0.494331 1.240498 6 O -0.449421 2.345032 7 O -0.399221 1.817061 8 O -0.268152 2.113953 9 V -0.043064 1.865100 10 V 0.101375 1.047863 11 V 0.181966 1.206628 12 V 0.217981 1.301829 13 V 0.506746 2.000625 14 V 0.619583 1.877439 15 V 0.623696 1.996146 16 V 0.687479 3.031072 17 V 0.801296 2.449754 18 V 0.829223 2.754115 19 V 0.879420 2.277023 20 V 0.957844 3.503727 21 V 1.057351 3.108180 22 V 1.368150 2.427150 23 V 1.375270 2.578306 24 V 1.466961 2.668476 25 V 1.667065 2.753477 26 V 1.800846 3.173988 27 V 1.812030 2.810409 28 V 1.980248 3.309035 29 V 2.012722 2.918401 30 V 2.101608 3.661257 31 V 2.239222 3.199322 32 V 2.521083 3.525215 33 V 2.617654 3.805846 34 V 2.703316 3.952685 35 V 2.811496 4.342986 36 V 2.922705 4.981581 37 V 3.248222 5.172269 38 V 3.486036 5.097280 39 V 3.716907 10.115217 40 V 4.246608 9.638553 Total kinetic energy from orbitals= 1.134846624633D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: COH2 OPTIMISATION Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99972 -10.18132 2 C 1 S Val( 2S) 1.05291 -0.28378 3 C 1 S Ryd( 3S) 0.00679 1.01675 4 C 1 S Ryd( 4S) 0.00005 3.76778 5 C 1 px Val( 2p) 1.14774 -0.07590 6 C 1 px Ryd( 3p) 0.00021 0.66068 7 C 1 py Val( 2p) 0.84502 -0.01575 8 C 1 py Ryd( 3p) 0.01190 0.53199 9 C 1 pz Val( 2p) 0.70746 -0.14678 10 C 1 pz Ryd( 3p) 0.00132 0.49811 11 C 1 dxy Ryd( 3d) 0.00310 2.81799 12 C 1 dxz Ryd( 3d) 0.00000 1.82180 13 C 1 dyz Ryd( 3d) 0.00109 2.24890 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.45358 15 C 1 dz2 Ryd( 3d) 0.00034 2.27316 16 H 2 S Val( 1S) 0.85961 0.00236 17 H 2 S Ryd( 2S) 0.00319 0.61020 18 H 2 px Ryd( 2p) 0.00049 2.74503 19 H 2 py Ryd( 2p) 0.00014 2.55663 20 H 2 pz Ryd( 2p) 0.00004 2.16365 21 H 3 S Val( 1S) 0.85960 0.00237 22 H 3 S Ryd( 2S) 0.00319 0.61019 23 H 3 px Ryd( 2p) 0.00049 2.74505 24 H 3 py Ryd( 2p) 0.00014 2.55664 25 H 3 pz Ryd( 2p) 0.00004 2.16365 26 O 4 S Cor( 1S) 1.99983 -18.91822 27 O 4 S Val( 2S) 1.71662 -0.91945 28 O 4 S Ryd( 3S) 0.00191 1.46600 29 O 4 S Ryd( 4S) 0.00000 3.46517 30 O 4 px Val( 2p) 1.88140 -0.27888 31 O 4 px Ryd( 3p) 0.00418 1.07519 32 O 4 py Val( 2p) 1.58837 -0.32196 33 O 4 py Ryd( 3p) 0.00043 1.11576 34 O 4 pz Val( 2p) 1.28541 -0.26097 35 O 4 pz Ryd( 3p) 0.00013 0.95619 36 O 4 dxy Ryd( 3d) 0.00425 1.94932 37 O 4 dxz Ryd( 3d) 0.00000 1.77870 38 O 4 dyz Ryd( 3d) 0.00452 1.82416 39 O 4 dx2y2 Ryd( 3d) 0.00567 2.32217 40 O 4 dz2 Ryd( 3d) 0.00166 1.95455 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22131 1.99972 3.75313 0.02584 5.77869 H 2 0.13653 0.00000 0.85961 0.00386 0.86347 H 3 0.13653 0.00000 0.85960 0.00386 0.86347 O 4 -0.49438 1.99983 6.47180 0.02275 8.49438 ======================================================================= * Total * 0.00000 3.99955 11.94414 0.05631 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94414 ( 99.5345% of 12) Natural Minimal Basis 15.94369 ( 99.6481% of 16) Natural Rydberg Basis 0.05631 ( 0.3519% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) H 2 1S( 0.86) H 3 1S( 0.86) O 4 [core]2S( 1.72)2p( 4.76)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.35059 0.64941 2 5 0 1 2 1 0.06 2(2) 1.90 15.35059 0.64941 2 5 0 1 2 1 0.06 3(1) 1.80 15.86378 0.13622 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86423 ( 98.869% of 12) ================== ============================ Total Lewis 15.86378 ( 99.149% of 16) ----------------------------------------------------- Valence non-Lewis 0.11325 ( 0.708% of 16) Rydberg non-Lewis 0.02297 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13622 ( 0.851% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99535) BD ( 1) C 1 - H 2 ( 58.56%) 0.7652* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.7067 -0.0096 0.3993 -0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 0.0100 -0.0090 ( 41.44%) 0.6437* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 -0.0210 -0.0118 0.0000 2. (1.99535) BD ( 1) C 1 - H 3 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 -0.7067 0.0096 0.3993 -0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0100 -0.0090 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0210 -0.0118 0.0000 3. (1.99992) BD ( 1) C 1 - O 4 ( 35.49%) 0.5958* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0431 0.0000 0.0000 -0.0392 0.0000 0.0000 ( 64.51%) 0.8032* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0099 0.0000 0.0000 0.0592 0.0000 0.0000 4. (1.99987) BD ( 2) C 1 - O 4 ( 33.67%) 0.5803* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) -0.0001 -0.5626 0.0711 0.0045 0.0000 0.0000 0.8178 0.0904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0338 0.0140 ( 66.33%) 0.8144* O 4 s( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) 0.0000 -0.6385 0.0307 0.0001 0.0000 0.0000 -0.7659 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 0.0308 5. (1.99972) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99983) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98777) LP ( 1) O 4 s( 59.18%)p 0.69( 40.77%)d 0.00( 0.06%) -0.0003 0.7691 0.0170 0.0001 0.0000 0.0000 -0.6385 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.0140 8. (1.88598) LP ( 2) O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0135 0.0000 0.0000 0.0000 0.0000 0.0474 0.0000 0.0000 0.0000 0.0000 9. (0.00907) RY*( 1) C 1 s( 28.45%)p 2.51( 71.34%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0000 0.0000 -0.0997 0.8387 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0377 -0.0254 10. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 -0.0305 -0.0011 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.28%)p 0.40( 28.69%)d 0.00( 0.03%) 12. (0.00001) RY*( 4) C 1 s( 5.64%)p 0.06( 0.32%)d16.67( 94.04%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 17. (0.00000) RY*( 9) C 1 s( 94.34%)p 0.00( 0.00%)d 0.06( 5.66%) 18. (0.00000) RY*(10) C 1 s( 0.06%)p 0.82( 0.04%)d99.99( 99.90%) 19. (0.00336) RY*( 1) H 2 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0938 -0.0363 0.0000 20. (0.00003) RY*( 2) H 2 s( 0.92%)p99.99( 99.08%) 21. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 4) H 2 s( 0.14%)p99.99( 99.86%) 23. (0.00336) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 -0.0938 -0.0363 0.0000 24. (0.00003) RY*( 2) H 3 s( 0.92%)p99.99( 99.08%) 25. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00003) RY*( 4) H 3 s( 0.14%)p99.99( 99.86%) 27. (0.00385) RY*( 1) O 4 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9980 0.0000 0.0000 0.0000 0.0000 0.0608 0.0000 0.0000 0.0000 0.0000 28. (0.00037) RY*( 2) O 4 s( 20.74%)p 2.31( 47.96%)d 1.51( 31.29%) 0.0000 0.0241 0.4529 -0.0410 0.0000 0.0000 0.0595 0.6900 0.0000 0.0000 0.0000 0.0000 0.0000 0.5304 0.1778 29. (0.00000) RY*( 3) O 4 s( 69.78%)p 0.43( 30.22%)d 0.00( 0.00%) 30. (0.00000) RY*( 4) O 4 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 31. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 33. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 35. (0.00001) RY*( 9) O 4 s( 8.88%)p 2.33( 20.64%)d 7.94( 70.48%) 36. (0.00000) RY*(10) O 4 s( 0.69%)p 2.38( 1.65%)d99.99( 97.66%) 37. (0.05663) BD*( 1) C 1 - H 2 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 -0.7067 0.0096 -0.3993 0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0100 0.0090 ( 58.56%) -0.7652* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0210 0.0118 0.0000 38. (0.05662) BD*( 1) C 1 - H 3 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.7067 -0.0096 -0.3993 0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0100 0.0090 ( 58.56%) -0.7653* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 -0.0210 0.0118 0.0000 39. (0.00000) BD*( 1) C 1 - O 4 ( 64.51%) 0.8032* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.49%) -0.5958* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 40. (0.00000) BD*( 2) C 1 - O 4 ( 66.33%) 0.8144* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 4 s( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 32.4 90.0 29.7 2.7 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 147.6 90.0 150.3 2.7 -- -- -- 3. BD ( 1) C 1 - O 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 1) O 4 -- -- 90.0 270.0 -- -- -- -- 8. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 27. RY*( 1) O 4 1.79 1.66 0.049 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) O 4 1.79 1.66 0.049 4. BD ( 2) C 1 - O 4 / 9. RY*( 1) C 1 1.00 1.73 0.037 5. CR ( 1) C 1 / 28. RY*( 2) O 4 0.69 11.55 0.080 6. CR ( 1) O 4 / 9. RY*( 1) C 1 4.51 19.56 0.266 7. LP ( 1) O 4 / 9. RY*( 1) C 1 9.81 1.36 0.103 7. LP ( 1) O 4 / 37. BD*( 1) C 1 - H 2 0.82 1.12 0.027 7. LP ( 1) O 4 / 38. BD*( 1) C 1 - H 3 0.82 1.12 0.027 8. LP ( 2) O 4 / 10. RY*( 2) C 1 2.01 3.09 0.072 8. LP ( 2) O 4 / 32. RY*( 6) O 4 0.70 2.21 0.036 8. LP ( 2) O 4 / 37. BD*( 1) C 1 - H 2 20.65 0.68 0.108 8. LP ( 2) O 4 / 38. BD*( 1) C 1 - H 3 20.65 0.68 0.108 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.99535 -0.56523 27(v) 2. BD ( 1) C 1 - H 3 1.99535 -0.56523 27(v) 3. BD ( 1) C 1 - O 4 1.99992 -0.39911 4. BD ( 2) C 1 - O 4 1.99987 -1.08685 9(g) 5. CR ( 1) C 1 1.99972 -10.18124 28(v) 6. CR ( 1) O 4 1.99983 -18.91916 9(v) 7. LP ( 1) O 4 1.98777 -0.71577 9(v),37(v),38(v) 8. LP ( 2) O 4 1.88598 -0.28110 37(v),38(v),10(v),32(g) 9. RY*( 1) C 1 0.00907 0.64254 10. RY*( 2) C 1 0.00273 2.81204 11. RY*( 3) C 1 0.00001 1.03827 12. RY*( 4) C 1 0.00001 2.55591 13. RY*( 5) C 1 0.00000 0.50525 14. RY*( 6) C 1 0.00000 0.66117 15. RY*( 7) C 1 0.00000 1.82180 16. RY*( 8) C 1 0.00000 2.24393 17. RY*( 9) C 1 0.00000 3.48652 18. RY*( 10) C 1 0.00000 2.26774 19. RY*( 1) H 2 0.00336 0.61281 20. RY*( 2) H 2 0.00003 2.73807 21. RY*( 3) H 2 0.00004 2.16365 22. RY*( 4) H 2 0.00003 2.55004 23. RY*( 1) H 3 0.00336 0.61280 24. RY*( 2) H 3 0.00003 2.73809 25. RY*( 3) H 3 0.00004 2.16365 26. RY*( 4) H 3 0.00003 2.55006 27. RY*( 1) O 4 0.00385 1.09931 28. RY*( 2) O 4 0.00037 1.37247 29. RY*( 3) O 4 0.00000 1.11059 30. RY*( 4) O 4 0.00000 3.43454 31. RY*( 5) O 4 0.00000 0.95529 32. RY*( 6) O 4 0.00000 1.92743 33. RY*( 7) O 4 0.00000 1.77870 34. RY*( 8) O 4 0.00000 1.82597 35. RY*( 9) O 4 0.00001 2.45121 36. RY*( 10) O 4 0.00000 1.94829 37. BD*( 1) C 1 - H 2 0.05663 0.40116 38. BD*( 1) C 1 - H 3 0.05662 0.40119 39. BD*( 1) C 1 - O 4 0.00000 -0.01172 40. BD*( 2) C 1 - O 4 0.00000 0.60567 ------------------------------- Total Lewis 15.86378 ( 99.1486%) Valence non-Lewis 0.11325 ( 0.7078%) Rydberg non-Lewis 0.02297 ( 0.1436%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|6-31G(d,p)|C1H2O1|SP3815|10 -Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||COH2 OPTIMISATION||0,1|C,-0.0015535349,-0 .8548583101,0.|H,0.9344747797,-1.4523300945,0.|H,-0.9408299143,-1.4471 799785,0.|O,0.0017610394,0.3518056631,0.||Version=EM64W-G09RevD.01|Sta te=1-A'|HF=-114.5031994|RMSD=1.632e-009|RMSF=9.118e-006|Dipole=-0.0023 668,-0.858708,0.|Quadrupole=0.0834785,-0.2455123,0.1620338,-0.0008819, 0.,0.|PG=CS [SG(C1H2O1)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 13:37:16 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" ----------------- COH2 OPTIMISATION ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0015535349,-0.8548583101,0. H,0,0.9344747797,-1.4523300945,0. H,0,-0.9408299143,-1.4471799785,0. O,0,0.0017610394,0.3518056631,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1104 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2067 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2136 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3929 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.3935 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 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 -0.001554 -0.854858 0.000000 2 1 0 0.934475 -1.452330 0.000000 3 1 0 -0.940830 -1.447180 0.000000 4 8 0 0.001761 0.351806 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110460 0.000000 3 H 1.110444 1.875312 0.000000 4 O 1.206669 2.030975 2.030967 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.528972 0.000000 2 1 0 0.937665 1.123870 0.000000 3 1 0 -0.937647 1.123871 0.000000 4 8 0 -0.000001 -0.677697 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1773911 38.6242918 34.0170399 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2196588774 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.20D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sp3815\1styearlab\SOPHIAP_SP3815_COH2_OPTPOP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -114.503199363 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 40 NOA= 8 NOB= 8 NVA= 32 NVB= 32 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. 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=1111 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 symmetry-blocked form, NReq=1200214. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.71D-15 6.67D-09 XBig12= 1.72D+01 3.16D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.71D-15 6.67D-09 XBig12= 4.73D+00 8.09D-01. 12 vectors produced by pass 2 Test12= 1.71D-15 6.67D-09 XBig12= 2.18D-02 5.21D-02. 12 vectors produced by pass 3 Test12= 1.71D-15 6.67D-09 XBig12= 3.55D-05 1.71D-03. 12 vectors produced by pass 4 Test12= 1.71D-15 6.67D-09 XBig12= 3.10D-08 5.85D-05. 6 vectors produced by pass 5 Test12= 1.71D-15 6.67D-09 XBig12= 6.75D-11 3.34D-06. 1 vectors produced by pass 6 Test12= 1.71D-15 6.67D-09 XBig12= 6.91D-14 1.00D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 67 with 12 vectors. Isotropic polarizability for W= 0.000000 13.26 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') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17002 -10.28949 -1.06090 -0.63680 -0.49433 Alpha occ. eigenvalues -- -0.44942 -0.39922 -0.26815 Alpha virt. eigenvalues -- -0.04306 0.10138 0.18197 0.21798 0.50675 Alpha virt. eigenvalues -- 0.61958 0.62370 0.68748 0.80130 0.82922 Alpha virt. eigenvalues -- 0.87942 0.95784 1.05735 1.36815 1.37527 Alpha virt. eigenvalues -- 1.46696 1.66707 1.80085 1.81203 1.98025 Alpha virt. eigenvalues -- 2.01272 2.10161 2.23922 2.52108 2.61765 Alpha virt. eigenvalues -- 2.70332 2.81150 2.92271 3.24822 3.48604 Alpha virt. eigenvalues -- 3.71691 4.24661 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17002 -10.28949 -1.06090 -0.63680 -0.49433 1 1 C 1S 0.00003 0.99277 -0.11683 -0.16440 0.00000 2 2S 0.00055 0.04852 0.22784 0.34690 0.00001 3 2PX 0.00000 0.00000 0.00000 -0.00001 0.43996 4 2PY 0.00008 -0.00091 -0.19031 0.21806 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00254 -0.00747 0.08270 0.31015 0.00001 7 3PX 0.00000 0.00000 0.00000 0.00000 0.15160 8 3PY 0.00193 -0.00179 0.01620 0.08319 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 -0.00940 -0.02374 0.00596 0.00000 11 4YY -0.00084 -0.00848 0.02354 -0.02011 0.00000 12 4ZZ 0.00000 -0.00989 -0.01961 -0.01214 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00303 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00005 -0.00046 0.02933 0.18281 0.19583 17 2S -0.00019 0.00206 -0.00487 0.07744 0.14389 18 3PX 0.00001 0.00015 -0.00469 -0.01243 -0.00493 19 3PY 0.00004 0.00015 -0.00512 -0.00487 -0.00687 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00005 -0.00046 0.02933 0.18282 -0.19582 22 2S -0.00019 0.00206 -0.00487 0.07744 -0.14389 23 3PX -0.00001 -0.00015 0.00469 0.01243 -0.00493 24 3PY 0.00004 0.00015 -0.00512 -0.00487 0.00687 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.99282 -0.00021 -0.19661 0.08717 0.00000 27 2S 0.02597 0.00020 0.43400 -0.20074 -0.00001 28 2PX 0.00000 0.00000 0.00000 0.00000 0.28784 29 2PY 0.00123 -0.00004 0.16584 0.10262 0.00001 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.01212 -0.00169 0.37874 -0.24579 -0.00001 32 3PX 0.00000 0.00000 0.00000 0.00000 0.15365 33 3PY 0.00115 -0.00175 0.04989 0.06067 0.00001 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX -0.00791 0.00011 -0.00949 0.00030 0.00000 36 4YY -0.00741 -0.00043 0.01168 0.01501 0.00000 37 4ZZ -0.00794 0.00026 -0.00432 -0.00230 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.02241 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.44942 -0.39922 -0.26815 -0.04306 0.10138 1 1 C 1S -0.02929 0.00000 0.00000 0.00000 -0.13222 2 2S 0.08570 0.00000 0.00000 0.00000 0.22446 3 2PX -0.00001 0.00000 -0.14960 0.00000 0.00002 4 2PY -0.36147 0.00000 0.00000 0.00000 0.24601 5 2PZ 0.00000 0.35969 0.00000 0.49545 0.00000 6 3S 0.02537 0.00000 0.00000 0.00000 1.83587 7 3PX 0.00000 0.00000 0.03429 0.00000 0.00002 8 3PY -0.07760 0.00000 0.00000 0.00000 0.61820 9 3PZ 0.00000 0.20600 0.00000 0.57455 0.00000 10 4XX -0.01871 0.00000 0.00000 0.00000 -0.02109 11 4YY 0.00714 0.00000 0.00000 0.00000 -0.01493 12 4ZZ -0.00660 0.00000 0.00000 0.00000 0.00058 13 4XY 0.00000 0.00000 -0.05143 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02862 0.00000 0.03006 0.00000 16 2 H 1S -0.08122 0.00000 -0.18362 0.00000 -0.09245 17 2S -0.08327 0.00000 -0.28773 0.00000 -1.34418 18 3PX 0.00367 0.00000 0.00245 0.00000 -0.00941 19 3PY -0.00292 0.00000 0.00156 0.00000 -0.00091 20 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 21 3 H 1S -0.08121 0.00000 0.18362 0.00000 -0.09245 22 2S -0.08327 0.00000 0.28772 0.00000 -1.34415 23 3PX -0.00367 0.00000 0.00245 0.00000 0.00941 24 3PY -0.00292 0.00000 -0.00156 0.00000 -0.00091 25 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 26 4 O 1S 0.08626 0.00000 0.00000 0.00000 0.00589 27 2S -0.17172 0.00000 0.00000 0.00000 -0.01991 28 2PX -0.00001 0.00000 0.58413 0.00000 -0.00001 29 2PY 0.52236 0.00000 0.00000 0.00000 -0.08184 30 2PZ 0.00000 0.50902 0.00000 -0.44169 0.00000 31 3S -0.40471 0.00000 0.00000 0.00000 0.00684 32 3PX 0.00000 0.00000 0.41743 0.00000 -0.00001 33 3PY 0.25994 0.00000 0.00000 0.00000 -0.08221 34 3PZ 0.00000 0.31459 0.00000 -0.46184 0.00000 35 4XX 0.00323 0.00000 0.00000 0.00000 -0.00796 36 4YY 0.03715 0.00000 0.00000 0.00000 0.00336 37 4ZZ 0.00097 0.00000 0.00000 0.00000 0.00438 38 4XY 0.00000 0.00000 0.01856 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.03329 0.00000 -0.00104 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.18197 0.21798 0.50675 0.61958 0.62370 1 1 C 1S 0.00000 0.04879 0.00000 0.00004 -0.07908 2 2S -0.00001 -0.00817 0.00000 0.00021 -0.44929 3 2PX 0.53736 -0.00001 0.00000 -0.73263 -0.00035 4 2PY 0.00000 0.12419 0.00000 0.00028 -0.61520 5 2PZ 0.00000 0.00000 -1.02660 0.00000 0.00000 6 3S -0.00010 -1.58925 0.00000 -0.00073 1.53692 7 3PX 1.32139 -0.00003 0.00000 2.28814 0.00104 8 3PY 0.00000 1.96614 0.00000 -0.00050 1.03437 9 3PZ 0.00000 0.00000 1.16958 0.00000 0.00000 10 4XX 0.00000 -0.02158 0.00000 0.00007 -0.16501 11 4YY 0.00000 0.01455 0.00000 0.00006 -0.12372 12 4ZZ 0.00000 -0.01045 0.00000 -0.00004 0.09402 13 4XY -0.00163 0.00000 0.00000 -0.02805 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01925 0.00000 0.00000 16 2 H 1S -0.01668 0.01175 0.00000 -0.30640 -0.56047 17 2S -1.54665 -0.20154 0.00000 -0.97002 -0.24168 18 3PX -0.00459 -0.01125 0.00000 0.05562 -0.01133 19 3PY -0.01045 0.01455 0.00000 -0.00541 0.01571 20 3PZ 0.00000 0.00000 -0.00391 0.00000 0.00000 21 3 H 1S 0.01667 0.01175 0.00000 0.30692 -0.56020 22 2S 1.54675 -0.20162 0.00000 0.97027 -0.24081 23 3PX -0.00459 0.01126 0.00000 0.05561 0.01138 24 3PY 0.01045 0.01455 0.00000 0.00539 0.01571 25 3PZ 0.00000 0.00000 -0.00391 0.00000 0.00000 26 4 O 1S 0.00000 -0.11182 0.00000 -0.00001 0.02839 27 2S 0.00000 0.09004 0.00000 0.00013 -0.29774 28 2PX -0.17993 0.00000 0.00000 -0.36165 -0.00016 29 2PY 0.00001 0.19292 0.00000 0.00007 -0.16088 30 2PZ 0.00000 0.00000 -0.03967 0.00000 0.00000 31 3S 0.00003 2.17201 0.00000 -0.00018 0.37851 32 3PX -0.37592 0.00001 0.00000 -0.20771 -0.00009 33 3PY 0.00002 0.89038 0.00000 0.00009 -0.21876 34 3PZ 0.00000 0.00000 -0.12239 0.00000 0.00000 35 4XX 0.00000 -0.07680 0.00000 0.00004 -0.09900 36 4YY 0.00000 -0.00327 0.00000 0.00000 0.00453 37 4ZZ 0.00000 -0.07391 0.00000 0.00003 -0.05840 38 4XY 0.00989 0.00000 0.00000 -0.02623 -0.00001 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 -0.07301 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.68748 0.80130 0.82922 0.87942 0.95784 1 1 C 1S -0.02939 -0.00001 0.06338 -0.00313 0.00000 2 2S 0.82902 0.00012 -0.49994 -1.44722 0.00000 3 2PX -0.00001 0.65699 0.00005 0.00003 0.00000 4 2PY -0.79571 0.00003 -0.43550 -0.22451 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06714 6 3S -0.82542 -0.00028 1.93052 2.78516 0.00000 7 3PX 0.00001 -1.19374 -0.00010 -0.00007 0.00000 8 3PY 0.51369 -0.00004 0.35758 0.55672 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.46465 10 4XX 0.20256 0.00000 0.02458 0.06889 0.00000 11 4YY -0.12030 -0.00001 0.21077 -0.17631 0.00000 12 4ZZ 0.03384 0.00001 -0.13152 -0.06710 0.00000 13 4XY 0.00000 -0.22535 -0.00002 -0.00002 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02403 16 2 H 1S 0.31793 -0.72685 0.35804 0.37518 0.00000 17 2S -0.13840 1.41792 -0.87089 -1.20176 0.00000 18 3PX 0.04417 -0.03722 0.04163 0.06912 0.00000 19 3PY -0.02630 -0.06841 0.04976 0.00968 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03171 21 3 H 1S 0.31790 0.72675 0.35815 0.37525 0.00000 22 2S -0.13835 -1.41767 -0.87113 -1.20193 0.00000 23 3PX -0.04417 -0.03722 -0.04164 -0.06913 0.00000 24 3PY -0.02630 0.06841 0.04977 0.00969 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03171 26 4 O 1S 0.03980 0.00000 0.00634 0.00268 0.00000 27 2S -0.03667 0.00001 -0.39744 0.40009 0.00000 28 2PX 0.00000 -0.19615 -0.00001 -0.00001 0.00000 29 2PY -0.40951 -0.00004 0.61295 -0.31168 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 -0.94827 31 3S 0.07342 0.00003 0.23530 -0.85994 0.00000 32 3PX 0.00000 0.17644 0.00001 0.00001 0.00000 33 3PY -0.17248 0.00006 -1.14454 0.49938 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 1.24362 35 4XX -0.02453 0.00000 -0.13668 0.14361 0.00000 36 4YY 0.21493 0.00002 -0.23904 0.12911 0.00000 37 4ZZ -0.04889 0.00000 -0.12364 0.17993 0.00000 38 4XY 0.00000 0.10523 0.00001 0.00001 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02761 21 22 23 24 25 V V V V V Eigenvalues -- 1.05735 1.36815 1.37527 1.46696 1.66707 1 1 C 1S 0.00000 0.00000 -0.02893 0.00000 -0.02262 2 2S 0.00001 0.00000 -0.04136 0.00000 -0.24265 3 2PX -0.25244 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.14704 0.00000 -0.03264 5 2PZ 0.00000 0.00000 0.00000 0.18035 0.00000 6 3S -0.00004 0.00000 -2.70841 0.00000 0.93915 7 3PX 1.59793 0.00000 -0.00001 0.00000 0.00002 8 3PY -0.00001 0.00000 1.68623 0.00000 0.21352 9 3PZ 0.00000 0.00000 0.00000 -0.23490 0.00000 10 4XX 0.00000 0.00000 0.21698 0.00000 0.40180 11 4YY 0.00000 0.00000 -0.19212 0.00000 -0.01565 12 4ZZ 0.00000 0.00000 -0.03823 0.00000 -0.48355 13 4XY -0.16677 0.00000 0.00000 0.00000 0.00001 14 4XZ 0.00000 0.71288 0.00000 0.00001 0.00000 15 4YZ 0.00000 -0.00001 0.00000 0.63850 0.00000 16 2 H 1S -0.16072 0.00000 0.10740 0.00000 -0.29485 17 2S -0.65288 0.00000 -0.04055 0.00000 -0.17583 18 3PX 0.02685 0.00000 -0.02993 0.00000 -0.01317 19 3PY -0.01454 0.00000 0.01850 0.00000 -0.11774 20 3PZ 0.00000 0.29288 0.00000 0.17384 0.00000 21 3 H 1S 0.16072 0.00000 0.10740 0.00000 -0.29482 22 2S 0.65291 0.00000 -0.04057 0.00000 -0.17584 23 3PX 0.02685 0.00000 0.02993 0.00000 0.01316 24 3PY 0.01454 0.00000 0.01850 0.00000 -0.11774 25 3PZ 0.00000 -0.29289 0.00000 0.17384 0.00000 26 4 O 1S 0.00000 0.00000 -0.09432 0.00000 0.00079 27 2S 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0.00000 0.00041 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04210 0.02028 0.01209 0.00000 0.00133 17 2S 0.02988 0.01182 0.00805 0.00000 0.00170 18 3PX 0.00121 -0.00002 0.00032 0.00000 0.00001 19 3PY 0.00037 0.00023 -0.00007 0.00000 -0.00009 20 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 21 3 H 1S 0.04210 0.02028 0.01209 0.00000 0.00133 22 2S 0.02988 0.01182 0.00805 0.00000 0.00170 23 3PX 0.00121 -0.00002 0.00032 0.00000 0.00001 24 3PY 0.00037 0.00023 -0.00007 0.00000 -0.00009 25 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 26 4 O 1S 0.00106 0.00000 0.00013 0.00000 0.00001 27 2S -0.01789 0.00000 -0.00342 0.00000 -0.00091 28 2PX 0.00000 0.01999 0.00000 0.00000 0.00000 29 2PY 0.01729 0.00000 0.00481 0.00000 -0.00197 30 2PZ 0.00000 0.00000 0.00000 0.03293 0.00000 31 3S -0.06175 0.00000 -0.02208 0.00000 -0.00140 32 3PX 0.00000 0.04093 0.00000 0.00000 0.00000 33 3PY 0.03012 0.00000 0.00124 0.00000 -0.00492 34 3PZ 0.00000 0.00000 0.00000 0.07054 0.00000 35 4XX -0.00036 0.00000 0.00037 0.00000 0.00004 36 4YY 0.00525 0.00000 0.00122 0.00000 -0.00038 37 4ZZ -0.00063 0.00000 0.00033 0.00000 0.00001 38 4XY 0.00000 0.00139 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00237 0.00000 11 12 13 14 15 11 4YY 0.00216 12 4ZZ -0.00012 0.00135 13 4XY 0.00000 0.00000 0.00531 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 16 2 H 1S -0.00146 -0.00050 0.00518 0.00000 0.00000 17 2S -0.00168 -0.00022 0.00196 0.00000 0.00000 18 3PX -0.00008 -0.00004 0.00008 0.00000 0.00000 19 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 3 H 1S -0.00146 -0.00050 0.00518 0.00000 0.00000 22 2S -0.00168 -0.00022 0.00196 0.00000 0.00000 23 3PX -0.00008 -0.00004 0.00008 0.00000 0.00000 24 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 26 4 O 1S -0.00083 0.00000 0.00000 0.00000 0.00000 27 2S 0.00928 -0.00054 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.01048 0.00000 0.00000 29 2PY 0.00419 -0.00119 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 31 3S 0.00917 -0.00086 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.01064 0.00000 0.00000 33 3PY 0.00164 -0.00296 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00456 35 4XX -0.00009 0.00001 0.00000 0.00000 0.00000 36 4YY 0.00025 -0.00028 0.00000 0.00000 0.00000 37 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00070 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 16 17 18 19 20 16 2 H 1S 0.22588 17 2S 0.13401 0.23290 18 3PX 0.00000 0.00000 0.00044 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 21 3 H 1S -0.00077 -0.01527 0.00003 0.00000 0.00000 22 2S -0.01527 -0.06577 -0.00003 0.00000 0.00000 23 3PX 0.00003 -0.00003 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 27 2S -0.00005 -0.00053 0.00000 0.00000 0.00000 28 2PX -0.00025 -0.00731 0.00000 0.00000 0.00000 29 2PY -0.00018 -0.00403 0.00000 0.00002 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00009 0.00551 0.00001 -0.00004 0.00000 32 3PX -0.00565 -0.02904 0.00000 0.00005 0.00000 33 3PY -0.00200 -0.00979 0.00000 0.00024 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 35 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00056 0.00000 0.00001 0.00000 37 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 38 4XY 0.00003 -0.00021 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.22588 22 2S 0.13401 0.23290 23 3PX 0.00000 0.00000 0.00044 24 3PY 0.00000 0.00000 0.00000 0.00022 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 26 4 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 27 2S -0.00005 -0.00053 0.00000 0.00000 0.00000 28 2PX -0.00025 -0.00731 0.00000 0.00000 0.00000 29 2PY -0.00018 -0.00403 0.00000 0.00002 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00009 0.00551 0.00001 -0.00004 0.00000 32 3PX -0.00565 -0.02903 0.00000 0.00005 0.00000 33 3PY -0.00200 -0.00979 0.00000 0.00024 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 35 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00056 0.00000 0.00001 0.00000 37 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 38 4XY 0.00003 -0.00021 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 O 1S 2.07879 27 2S -0.04293 0.51763 28 2PX 0.00000 0.00000 0.84813 29 2PY 0.00000 0.00000 0.00000 0.62180 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.51820 31 3S -0.03973 0.43302 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.28894 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.15074 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.16062 35 4XX -0.00038 -0.00540 0.00000 0.00000 0.00000 36 4YY -0.00034 -0.00494 0.00000 0.00000 0.00000 37 4ZZ -0.00048 -0.00195 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.73560 32 3PX 0.00000 0.39572 33 3PY 0.00000 0.00000 0.14749 34 3PZ 0.00000 0.00000 0.00000 0.19794 35 4XX -0.00709 0.00000 0.00000 0.00000 0.00033 36 4YY -0.02011 0.00000 0.00000 0.00000 0.00005 37 4ZZ -0.00218 0.00000 0.00000 0.00000 0.00007 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4YY 0.00359 37 4ZZ 0.00001 0.00018 38 4XY 0.00000 0.00000 0.00169 39 4XZ 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00222 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.73933 3 2PX 0.75299 4 2PY 0.74660 5 2PZ 0.44873 6 3S 0.49802 7 3PX 0.24541 8 3PY 0.09895 9 3PZ 0.27619 10 4XX -0.01106 11 4YY 0.01031 12 4ZZ -0.02728 13 4XY 0.04157 14 4XZ 0.00000 15 4YZ 0.01208 16 2 H 1S 0.53844 17 2S 0.36869 18 3PX 0.00667 19 3PY 0.00328 20 3PZ 0.00130 21 3 H 1S 0.53845 22 2S 0.36868 23 3PX 0.00667 24 3PY 0.00328 25 3PZ 0.00130 26 4 O 1S 1.99275 27 2S 0.92127 28 2PX 1.15961 29 2PY 0.94458 30 2PZ 0.75052 31 3S 0.99490 32 3PX 0.66989 33 3PY 0.40477 34 3PZ 0.49835 35 4XX -0.01331 36 4YY 0.00273 37 4ZZ -0.00518 38 4XY 0.00711 39 4XZ 0.00000 40 4YZ 0.01153 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.578250 0.341724 0.341723 0.562021 2 H 0.341724 0.727531 -0.097057 -0.053809 3 H 0.341723 -0.097057 0.727526 -0.053809 4 O 0.562021 -0.053809 -0.053809 7.885107 Mulliken charges: 1 1 C 0.176282 2 H 0.081612 3 H 0.081617 4 O -0.339511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339511 4 O -0.339511 APT charges: 1 1 C 0.676743 2 H -0.072099 3 H -0.072092 4 O -0.532553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.532553 4 O -0.532553 Electronic spatial extent (au): = 60.3144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.1826 Z= 0.0000 Tot= 2.1826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4989 YY= -11.9414 ZZ= -11.3932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1123 YY= -0.3302 ZZ= 0.2179 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -1.2789 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0507 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9205 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0677 YYYY= -44.5686 ZZZZ= -9.1631 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1677 XXZZ= -4.7605 YYZZ= -8.9276 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121965887736D+01 E-N=-3.308483295656D+02 KE= 1.134846623170D+02 Symmetry A' KE= 1.098505406167D+02 Symmetry A" KE= 3.634121700267D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170021 29.030814 2 O -10.289490 15.882549 3 O -1.060895 2.716328 4 O -0.636799 1.596096 5 O -0.494331 1.240498 6 O -0.449421 2.345032 7 O -0.399221 1.817061 8 O -0.268152 2.113953 9 V -0.043064 1.865100 10 V 0.101375 1.047863 11 V 0.181966 1.206628 12 V 0.217981 1.301829 13 V 0.506746 2.000625 14 V 0.619583 1.877439 15 V 0.623696 1.996146 16 V 0.687479 3.031072 17 V 0.801296 2.449754 18 V 0.829223 2.754115 19 V 0.879420 2.277023 20 V 0.957844 3.503727 21 V 1.057351 3.108180 22 V 1.368150 2.427150 23 V 1.375270 2.578306 24 V 1.466961 2.668476 25 V 1.667065 2.753477 26 V 1.800846 3.173988 27 V 1.812030 2.810409 28 V 1.980248 3.309035 29 V 2.012722 2.918401 30 V 2.101608 3.661257 31 V 2.239222 3.199322 32 V 2.521083 3.525215 33 V 2.617654 3.805846 34 V 2.703316 3.952685 35 V 2.811496 4.342986 36 V 2.922705 4.981581 37 V 3.248222 5.172269 38 V 3.486036 5.097280 39 V 3.716907 10.115217 40 V 4.246608 9.638553 Total kinetic energy from orbitals= 1.134846623170D+02 Exact polarizability: 14.273 0.000 18.518 0.000 0.000 6.975 Approx polarizability: 17.062 0.000 31.307 0.000 0.000 9.360 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: COH2 OPTIMISATION Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99972 -10.18132 2 C 1 S Val( 2S) 1.05291 -0.28378 3 C 1 S Ryd( 3S) 0.00679 1.01675 4 C 1 S Ryd( 4S) 0.00005 3.76778 5 C 1 px Val( 2p) 1.14774 -0.07590 6 C 1 px Ryd( 3p) 0.00021 0.66068 7 C 1 py Val( 2p) 0.84502 -0.01575 8 C 1 py Ryd( 3p) 0.01190 0.53199 9 C 1 pz Val( 2p) 0.70746 -0.14678 10 C 1 pz Ryd( 3p) 0.00132 0.49811 11 C 1 dxy Ryd( 3d) 0.00310 2.81799 12 C 1 dxz Ryd( 3d) 0.00000 1.82180 13 C 1 dyz Ryd( 3d) 0.00109 2.24890 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.45358 15 C 1 dz2 Ryd( 3d) 0.00034 2.27316 16 H 2 S Val( 1S) 0.85961 0.00236 17 H 2 S Ryd( 2S) 0.00319 0.61020 18 H 2 px Ryd( 2p) 0.00049 2.74503 19 H 2 py Ryd( 2p) 0.00014 2.55663 20 H 2 pz Ryd( 2p) 0.00004 2.16365 21 H 3 S Val( 1S) 0.85960 0.00237 22 H 3 S Ryd( 2S) 0.00319 0.61019 23 H 3 px Ryd( 2p) 0.00049 2.74505 24 H 3 py Ryd( 2p) 0.00014 2.55664 25 H 3 pz Ryd( 2p) 0.00004 2.16365 26 O 4 S Cor( 1S) 1.99983 -18.91822 27 O 4 S Val( 2S) 1.71662 -0.91945 28 O 4 S Ryd( 3S) 0.00191 1.46600 29 O 4 S Ryd( 4S) 0.00000 3.46517 30 O 4 px Val( 2p) 1.88140 -0.27888 31 O 4 px Ryd( 3p) 0.00418 1.07519 32 O 4 py Val( 2p) 1.58837 -0.32196 33 O 4 py Ryd( 3p) 0.00043 1.11576 34 O 4 pz Val( 2p) 1.28541 -0.26097 35 O 4 pz Ryd( 3p) 0.00013 0.95619 36 O 4 dxy Ryd( 3d) 0.00425 1.94932 37 O 4 dxz Ryd( 3d) 0.00000 1.77870 38 O 4 dyz Ryd( 3d) 0.00452 1.82416 39 O 4 dx2y2 Ryd( 3d) 0.00567 2.32217 40 O 4 dz2 Ryd( 3d) 0.00166 1.95455 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22131 1.99972 3.75313 0.02584 5.77869 H 2 0.13653 0.00000 0.85961 0.00386 0.86347 H 3 0.13653 0.00000 0.85960 0.00386 0.86347 O 4 -0.49438 1.99983 6.47180 0.02275 8.49438 ======================================================================= * Total * 0.00000 3.99955 11.94414 0.05631 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94414 ( 99.5345% of 12) Natural Minimal Basis 15.94369 ( 99.6481% of 16) Natural Rydberg Basis 0.05631 ( 0.3519% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) H 2 1S( 0.86) H 3 1S( 0.86) O 4 [core]2S( 1.72)2p( 4.76)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 15.35059 0.64941 2 5 0 1 2 1 0.06 2(2) 1.90 15.35059 0.64941 2 5 0 1 2 1 0.06 3(1) 1.80 15.86378 0.13622 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86423 ( 98.869% of 12) ================== ============================ Total Lewis 15.86378 ( 99.149% of 16) ----------------------------------------------------- Valence non-Lewis 0.11325 ( 0.708% of 16) Rydberg non-Lewis 0.02297 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13622 ( 0.851% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99535) BD ( 1) C 1 - H 2 ( 58.56%) 0.7652* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.7067 -0.0096 0.3993 -0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 0.0100 -0.0090 ( 41.44%) 0.6437* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 -0.0210 -0.0118 0.0000 2. (1.99535) BD ( 1) C 1 - H 3 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 -0.7067 0.0096 0.3993 -0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0100 -0.0090 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0210 -0.0118 0.0000 3. (1.99992) BD ( 1) C 1 - O 4 ( 35.49%) 0.5958* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0431 0.0000 0.0000 -0.0392 0.0000 0.0000 ( 64.51%) 0.8032* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0099 0.0000 0.0000 0.0592 0.0000 0.0000 4. (1.99987) BD ( 2) C 1 - O 4 ( 33.67%) 0.5803* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) -0.0001 -0.5626 0.0711 0.0045 0.0000 0.0000 0.8178 0.0904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0338 0.0140 ( 66.33%) 0.8144* O 4 s( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) 0.0000 -0.6385 0.0307 0.0001 0.0000 0.0000 -0.7659 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0604 0.0308 5. (1.99972) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99983) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98777) LP ( 1) O 4 s( 59.18%)p 0.69( 40.77%)d 0.00( 0.06%) -0.0003 0.7691 0.0170 0.0001 0.0000 0.0000 -0.6385 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.0140 8. (1.88598) LP ( 2) O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0135 0.0000 0.0000 0.0000 0.0000 0.0474 0.0000 0.0000 0.0000 0.0000 9. (0.00907) RY*( 1) C 1 s( 28.45%)p 2.51( 71.34%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0000 0.0000 -0.0997 0.8387 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0377 -0.0254 10. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 -0.0305 -0.0011 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.28%)p 0.40( 28.69%)d 0.00( 0.03%) 12. (0.00001) RY*( 4) C 1 s( 5.64%)p 0.06( 0.32%)d16.67( 94.04%) 13. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 17. (0.00000) RY*( 9) C 1 s( 94.34%)p 0.00( 0.00%)d 0.06( 5.66%) 18. (0.00000) RY*(10) C 1 s( 0.06%)p 0.82( 0.04%)d99.99( 99.90%) 19. (0.00336) RY*( 1) H 2 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0938 -0.0363 0.0000 20. (0.00003) RY*( 2) H 2 s( 0.92%)p99.99( 99.08%) 21. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 4) H 2 s( 0.14%)p99.99( 99.86%) 23. (0.00336) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 -0.0938 -0.0363 0.0000 24. (0.00003) RY*( 2) H 3 s( 0.92%)p99.99( 99.08%) 25. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00003) RY*( 4) H 3 s( 0.14%)p99.99( 99.86%) 27. (0.00385) RY*( 1) O 4 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9980 0.0000 0.0000 0.0000 0.0000 0.0608 0.0000 0.0000 0.0000 0.0000 28. (0.00037) RY*( 2) O 4 s( 20.74%)p 2.31( 47.96%)d 1.51( 31.29%) 0.0000 0.0241 0.4529 -0.0410 0.0000 0.0000 0.0595 0.6900 0.0000 0.0000 0.0000 0.0000 0.0000 0.5304 0.1778 29. (0.00000) RY*( 3) O 4 s( 69.78%)p 0.43( 30.22%)d 0.00( 0.00%) 30. (0.00000) RY*( 4) O 4 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 31. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 32. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 33. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 35. (0.00001) RY*( 9) O 4 s( 8.88%)p 2.33( 20.64%)d 7.94( 70.48%) 36. (0.00000) RY*(10) O 4 s( 0.69%)p 2.38( 1.65%)d99.99( 97.66%) 37. (0.05663) BD*( 1) C 1 - H 2 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 -0.7067 0.0096 -0.3993 0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0100 0.0090 ( 58.56%) -0.7652* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0210 0.0118 0.0000 38. (0.05662) BD*( 1) C 1 - H 3 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.7067 -0.0096 -0.3993 0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0100 0.0090 ( 58.56%) -0.7653* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 -0.0210 0.0118 0.0000 39. (0.00000) BD*( 1) C 1 - O 4 ( 64.51%) 0.8032* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.49%) -0.5958* O 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 40. (0.00000) BD*( 2) C 1 - O 4 ( 66.33%) 0.8144* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 4 s( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 32.4 90.0 29.7 2.7 -- -- -- 2. BD ( 1) C 1 - H 3 90.0 147.6 90.0 150.3 2.7 -- -- -- 3. BD ( 1) C 1 - O 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 1) O 4 -- -- 90.0 270.0 -- -- -- -- 8. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 27. RY*( 1) O 4 1.79 1.66 0.049 2. BD ( 1) C 1 - H 3 / 27. RY*( 1) O 4 1.79 1.66 0.049 4. BD ( 2) C 1 - O 4 / 9. RY*( 1) C 1 1.00 1.73 0.037 5. CR ( 1) C 1 / 28. RY*( 2) O 4 0.69 11.55 0.080 6. CR ( 1) O 4 / 9. RY*( 1) C 1 4.51 19.56 0.266 7. LP ( 1) O 4 / 9. RY*( 1) C 1 9.81 1.36 0.103 7. LP ( 1) O 4 / 37. BD*( 1) C 1 - H 2 0.82 1.12 0.027 7. LP ( 1) O 4 / 38. BD*( 1) C 1 - H 3 0.82 1.12 0.027 8. LP ( 2) O 4 / 10. RY*( 2) C 1 2.01 3.09 0.072 8. LP ( 2) O 4 / 32. RY*( 6) O 4 0.70 2.21 0.036 8. LP ( 2) O 4 / 37. BD*( 1) C 1 - H 2 20.65 0.68 0.108 8. LP ( 2) O 4 / 38. BD*( 1) C 1 - H 3 20.65 0.68 0.108 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - H 2 1.99535 -0.56523 27(v) 2. BD ( 1) C 1 - H 3 1.99535 -0.56523 27(v) 3. BD ( 1) C 1 - O 4 1.99992 -0.39911 4. BD ( 2) C 1 - O 4 1.99987 -1.08685 9(g) 5. CR ( 1) C 1 1.99972 -10.18124 28(v) 6. CR ( 1) O 4 1.99983 -18.91916 9(v) 7. LP ( 1) O 4 1.98777 -0.71577 9(v),37(v),38(v) 8. LP ( 2) O 4 1.88598 -0.28110 37(v),38(v),10(v),32(g) 9. RY*( 1) C 1 0.00907 0.64254 10. RY*( 2) C 1 0.00273 2.81204 11. RY*( 3) C 1 0.00001 1.03827 12. RY*( 4) C 1 0.00001 2.55591 13. RY*( 5) C 1 0.00000 0.50525 14. RY*( 6) C 1 0.00000 0.66117 15. RY*( 7) C 1 0.00000 1.82180 16. RY*( 8) C 1 0.00000 2.24393 17. RY*( 9) C 1 0.00000 3.48652 18. RY*( 10) C 1 0.00000 2.26774 19. RY*( 1) H 2 0.00336 0.61281 20. RY*( 2) H 2 0.00003 2.73807 21. RY*( 3) H 2 0.00004 2.16365 22. RY*( 4) H 2 0.00003 2.55004 23. RY*( 1) H 3 0.00336 0.61280 24. RY*( 2) H 3 0.00003 2.73809 25. RY*( 3) H 3 0.00004 2.16365 26. RY*( 4) H 3 0.00003 2.55006 27. RY*( 1) O 4 0.00385 1.09931 28. RY*( 2) O 4 0.00037 1.37247 29. RY*( 3) O 4 0.00000 1.11059 30. RY*( 4) O 4 0.00000 3.43454 31. RY*( 5) O 4 0.00000 0.95529 32. RY*( 6) O 4 0.00000 1.92743 33. RY*( 7) O 4 0.00000 1.77870 34. RY*( 8) O 4 0.00000 1.82597 35. RY*( 9) O 4 0.00001 2.45121 36. RY*( 10) O 4 0.00000 1.94829 37. BD*( 1) C 1 - H 2 0.05663 0.40116 38. BD*( 1) C 1 - H 3 0.05662 0.40119 39. BD*( 1) C 1 - O 4 0.00000 -0.01172 40. BD*( 2) C 1 - O 4 0.00000 0.60567 ------------------------------- Total Lewis 15.86378 ( 99.1486%) Valence non-Lewis 0.11325 ( 0.7078%) Rydberg non-Lewis 0.02297 ( 0.1436%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0023 -0.0018 -0.0016 6.3050 7.9031 11.3012 Low frequencies --- 1200.4408 1274.4161 1554.6876 Diagonal vibrational polarizability: 0.7010107 1.0138540 0.0292446 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 -- 1200.4408 1274.4161 1554.6876 Red. masses -- 1.3703 1.3435 1.1216 Frc consts -- 1.1635 1.2856 1.5972 IR Inten -- 1.5660 12.6670 6.8814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.15 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 -0.70 -0.25 0.65 0.00 -0.35 0.61 0.00 3 1 0.00 0.00 -0.70 -0.25 -0.65 0.00 0.35 0.61 0.00 4 8 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.09 0.00 4 5 6 A' A' A' Frequencies -- 1846.2749 2898.2457 2954.9730 Red. masses -- 6.7254 1.0452 1.1210 Frc consts -- 13.5070 5.1729 5.7669 IR Inten -- 96.5816 54.5439 159.3546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.56 0.00 0.00 -0.06 0.00 0.10 0.00 0.00 2 1 0.46 -0.24 0.00 0.61 0.36 0.00 -0.60 -0.37 0.00 3 1 -0.46 -0.24 0.00 -0.61 0.36 0.00 -0.60 0.37 0.00 4 8 0.00 -0.39 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 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 30.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.32849 46.72555 53.05403 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 13.68634 1.85367 1.63256 Rotational constants (GHZ): 285.17739 38.62429 34.01704 Zero-point vibrational energy 70155.2 (Joules/Mol) 16.76750 (Kcal/Mol) Vibrational temperatures: 1727.16 1833.60 2236.85 2656.37 4169.92 (Kelvin) 4251.54 Zero-point correction= 0.026721 (Hartree/Particle) Thermal correction to Energy= 0.029587 Thermal correction to Enthalpy= 0.030532 Thermal correction to Gibbs Free Energy= 0.005057 Sum of electronic and zero-point Energies= -114.476479 Sum of electronic and thermal Energies= -114.473612 Sum of electronic and thermal Enthalpies= -114.472668 Sum of electronic and thermal Free Energies= -114.498142 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.566 6.411 53.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.130 Rotational 0.889 2.981 17.402 Vibrational 16.789 0.449 0.084 Q Log10(Q) Ln(Q) Total Bot 0.471957D-02 -2.326097 -5.356037 Total V=0 0.921620D+10 9.964552 22.944229 Vib (Bot) 0.515114D-12 -12.288097 -28.294388 Vib (V=0) 0.100590D+01 0.002553 0.005878 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646199D+07 6.810366 15.681448 Rotational 0.141786D+04 3.151633 7.256903 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008895 0.000016107 0.000000000 2 1 -0.000004746 0.000006140 0.000000000 3 1 -0.000003355 0.000001919 0.000000000 4 8 -0.000000794 -0.000024166 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024166 RMS 0.000009121 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024168 RMS 0.000009775 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. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30404 R2 0.00606 0.30407 R3 0.03803 0.03802 0.89972 A1 0.00844 0.00844 -0.03583 0.08842 A2 0.00173 -0.01017 0.01792 -0.04421 0.11788 A3 -0.01018 0.00173 0.01792 -0.04421 -0.07367 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.11788 D1 0.00000 0.06140 ITU= 0 Eigenvalues --- 0.06140 0.12838 0.19023 0.29931 0.30718 Eigenvalues --- 0.90691 Angle between quadratic step and forces= 39.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09847 -0.00001 0.00000 -0.00002 -0.00002 2.09844 R2 2.09843 0.00000 0.00000 0.00001 0.00001 2.09844 R3 2.28027 -0.00002 0.00000 -0.00002 -0.00002 2.28025 A1 2.01086 0.00000 0.00000 0.00003 0.00003 2.01088 A2 2.13616 0.00000 0.00000 -0.00001 -0.00001 2.13615 A3 2.13617 0.00000 0.00000 -0.00002 -0.00002 2.13615 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-4.751840D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1104 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2067 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2136 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3929 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3935 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RB3LYP|6-31G(d,p)|C1H2O1|SP3815|10 -Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||COH2 OPTIMISATION||0,1|C,-0.0015535349,-0.8548583101,0. |H,0.9344747797,-1.4523300945,0.|H,-0.9408299143,-1.4471799785,0.|O,0. 0017610394,0.3518056631,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-11 4.5031994|RMSD=1.025e-009|RMSF=9.121e-006|ZeroPoint=0.0267207|Thermal= 0.0295875|Dipole=-0.0023669,-0.8587078,0.|DipoleDeriv=0.8611048,0.0003 402,0.,0.0003276,0.9894295,0.,0.,0.,0.1796958,-0.2175182,0.1148258,0., 0.1077502,-0.0647097,0.,0.,0.,0.0659322,-0.2187285,-0.11397,0.,-0.1068 947,-0.0634859,0.,0.,0.,0.0659382,-0.4248582,-0.001196,0.,-0.0011831,- 0.8612338,0.,0.,0.,-0.3115663|Polar=14.2729377,0.0115313,18.5177415,0. ,0.,6.975155|PG=CS [SG(C1H2O1)]|NImag=0||0.58147753,0.00121354,1.01673 949,0.,0.,0.17438463,-0.23641862,0.07624409,0.,0.23830554,0.08130528,- 0.10093748,0.,-0.10618610,0.13266875,0.,0.,-0.05840202,0.,0.,0.0195636 4,-0.23729939,-0.07551325,0.,-0.01907101,-0.01155446,0.,0.23948774,-0. 08057295,-0.10008518,0.,0.01171688,0.01041825,0.,0.10561543,0.13151391 ,0.,0.,-0.05839828,0.,0.,0.01955695,0.,0.,0.01955990,-0.10775951,-0.00 194438,0.,0.01718409,0.03643528,0.,0.01688266,-0.03675936,0.,0.0736927 6,-0.00194587,-0.81571683,0.,0.01822513,-0.04214952,0.,-0.01854772,-0. 04184699,0.,0.00226846,0.89971334,0.,0.,-0.05758434,0.,0.,0.01928143,0 .,0.,0.01928143,0.,0.,0.01902148||-0.00000890,-0.00001611,0.,0.0000047 5,-0.00000614,0.,0.00000336,-0.00000192,0.,0.00000079,0.00002417,0.||| @ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 13:37:25 2016.