Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4388. 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 16-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hc2616\WORK\LAbs\Modelling Lab 2\1styearlab\HChauhan_H 2SiO_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nob) ---------------------------------------------------------------------- 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=3,22=-1,28=1,31=4/1; 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=2,22=-1,28=1,31=4/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -0.49055 0.9208 0.73064 H 0.24193 -0.35371 0.73064 H -1.96055 0.9208 0.73064 O 0.31189 2.31704 0.73064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,4) 1.6104 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 14 0 -0.490550 0.920799 0.730636 2 1 0 0.241927 -0.353711 0.730636 3 1 0 -1.960550 0.920799 0.730636 4 8 0 0.311886 2.317038 0.730636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.470000 0.000000 3 H 1.470000 2.544658 0.000000 4 O 1.610400 2.671666 2.667105 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] 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 14 0 -0.000182 -0.475445 0.000000 2 1 0 -1.270318 -1.215482 0.000000 3 1 0 1.274328 -1.207923 0.000000 4 8 0 -0.000182 1.134955 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.8837911 16.9814036 15.3035300 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 50.2625376308 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= 44 RedAO= T EigKep= 1.31D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 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') (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=1385229. 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) = -365.893196421 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Si 1S 0.60272 -0.25751 0.05951 -0.50106 -0.23681 2 2S 0.51118 -0.29859 0.02610 0.38593 0.27635 3 2PX 0.00401 0.13615 0.12956 -0.24424 0.76823 4 2PY 0.10855 -0.03102 -0.02550 0.03348 0.22610 5 2PZ 0.00045 0.00466 -0.00140 -0.00368 0.00101 6 3S 0.08181 0.19644 0.01332 0.42048 -0.11413 7 3PX -0.00041 0.05467 0.29853 0.00043 0.03508 8 3PY -0.15085 -0.34650 0.09241 0.11967 0.03193 9 3PZ 0.00027 0.00281 -0.00084 -0.00222 0.00061 10 4S 0.03462 0.10130 -0.01555 0.02533 -0.03252 11 4PX -0.00232 -0.01690 -0.06348 0.00085 0.05514 12 4PY -0.00889 -0.01952 0.00182 -0.01641 0.00311 13 4PZ 0.00014 0.00143 -0.00043 -0.00113 0.00031 14 5XX 0.01941 0.05088 -0.01484 -0.04382 -0.00942 15 5YY -0.01917 -0.04384 0.01233 0.00904 0.00613 16 5ZZ -0.00682 -0.01036 -0.00222 -0.04541 -0.00009 17 5XY -0.00121 -0.02202 -0.10965 -0.00190 0.03228 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00005 0.00049 -0.00015 -0.00039 0.00011 20 2 H 1S 0.06749 0.12163 -0.25602 0.03580 -0.00469 21 2S 0.06116 0.08321 -0.35381 0.00937 0.05968 22 3PX 0.00356 0.00728 -0.00782 0.00500 -0.00216 23 3PY 0.00048 0.00108 -0.00296 0.00395 -0.00173 24 3PZ 0.00000 0.00003 -0.00001 -0.00002 0.00001 25 3 H 1S 0.06924 0.20488 0.19816 0.04734 -0.06139 26 2S 0.06684 0.20896 0.29508 0.02508 -0.10030 27 3PX -0.00358 -0.00978 -0.00563 -0.00513 0.00212 28 3PY 0.00041 0.00207 0.00341 0.00405 -0.00077 29 3PZ 0.00000 0.00003 -0.00001 -0.00002 0.00001 30 4 O 1S -0.06832 0.05512 -0.15538 0.03420 0.14424 31 2S 0.05550 0.01262 0.01180 0.15358 0.14566 32 2PX -0.00746 -0.05773 -0.23646 -0.00302 0.18899 33 2PY 0.15260 0.28643 -0.10387 -0.26908 0.06776 34 2PZ 0.00044 0.00448 -0.00135 -0.00355 0.00098 35 3S 0.11392 0.11932 -0.02440 0.05214 0.17180 36 3PX -0.00531 -0.04407 -0.18449 -0.00224 0.13285 37 3PY 0.08491 0.15230 -0.05459 -0.13416 0.04337 38 3PZ 0.00031 0.00316 -0.00095 -0.00250 0.00069 39 4XX -0.00197 -0.00336 0.00166 -0.00222 -0.00400 40 4YY -0.00685 -0.01559 0.00798 0.02353 -0.00496 41 4ZZ -0.00154 -0.00323 0.00182 -0.00070 -0.00306 42 4XY 0.00033 0.00202 0.00738 0.00006 -0.00836 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ -0.00002 -0.00024 0.00007 0.00019 -0.00005 6 7 8 9 10 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Si 1S 0.27675 -0.31908 -0.00063 0.29876 0.24439 2 2S -0.26994 0.55206 0.00444 -0.24414 -0.33069 3 2PX -0.09800 -0.00069 0.00001 0.27170 0.05660 4 2PY -0.01736 -0.21467 0.00398 -0.72265 0.61704 5 2PZ -0.00284 -0.00148 0.64204 0.00188 -0.00147 6 3S 0.22227 -0.13216 0.00597 0.11892 0.10231 7 3PX 0.21117 -0.01491 -0.00003 -0.09351 -0.10603 8 3PY 0.02262 -0.05772 0.00471 0.10010 0.02279 9 3PZ -0.00171 -0.00089 0.23585 0.00114 -0.00089 10 4S 0.03972 -0.02390 -0.00001 -0.00120 0.02649 11 4PX 0.13619 -0.04317 0.00000 -0.04708 -0.08943 12 4PY -0.00779 0.01256 -0.00007 -0.00035 -0.01103 13 4PZ -0.00087 -0.00046 0.11375 0.00058 -0.00045 14 5XX -0.00027 0.00680 -0.00086 -0.02060 0.00411 15 5YY -0.00234 -0.03279 0.00017 0.02876 0.00621 16 5ZZ -0.00732 0.00997 -0.00040 -0.01061 -0.00110 17 5XY 0.03050 -0.02257 0.00001 -0.00325 -0.02794 18 5XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 19 5YZ -0.00030 -0.00016 0.03946 0.00020 -0.00015 20 2 H 1S -0.02072 -0.04383 -0.00055 0.03014 0.04374 21 2S 0.04503 -0.07042 -0.00101 -0.00133 -0.02854 22 3PX 0.00018 -0.00282 0.00001 0.00235 0.00305 23 3PY -0.00077 -0.00136 0.00006 0.00330 0.00255 24 3PZ -0.00002 -0.00001 0.00225 0.00001 -0.00001 25 3 H 1S 0.09743 -0.01249 -0.00059 -0.04872 0.00866 26 2S -0.01000 0.03174 -0.00107 -0.03183 0.05979 27 3PX -0.00600 0.00256 -0.00001 0.00054 -0.00058 28 3PY 0.00531 -0.00206 0.00006 0.00061 -0.00071 29 3PZ -0.00002 -0.00001 0.00225 0.00001 -0.00001 30 4 O 1S 0.41660 0.61621 0.00021 0.27196 0.51404 31 2S -0.16738 -0.28084 -0.00539 0.17044 -0.01120 32 2PX 0.40283 -0.13504 0.00003 -0.13052 -0.26863 33 2PY -0.17896 0.07226 -0.00882 -0.16300 -0.07104 34 2PZ -0.00273 -0.00143 0.36305 0.00181 -0.00141 35 3S -0.24775 -0.27188 -0.00895 0.11349 -0.05011 36 3PX 0.27531 -0.09532 0.00002 -0.08777 -0.18548 37 3PY -0.10225 0.02752 -0.00485 -0.08415 -0.03632 38 3PZ -0.00192 -0.00100 0.25536 0.00128 -0.00099 39 4XX 0.00084 0.00076 0.00015 -0.00394 -0.00356 40 4YY 0.00913 -0.01474 0.00058 0.00953 0.00313 41 4ZZ -0.00025 -0.00164 0.00011 -0.00255 -0.00365 42 4XY -0.01972 0.00603 0.00000 0.00672 0.01280 43 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 44 4YZ 0.00015 0.00008 -0.01936 -0.00010 0.00008 11 12 13 14 15 Eigenvalues -- 1.00000 1.00000 0.00000 0.00000 0.00000 1 1 Si 1S -0.03326 0.00014 0.00009 -0.00292 -0.00057 2 2S 0.04841 -0.00100 0.00308 0.02239 0.01397 3 2PX -0.49228 0.00000 -0.00460 -0.03656 -0.00144 4 2PY -0.00234 -0.00090 -0.00875 0.00074 -0.02394 5 2PZ 0.00579 0.76589 0.03275 -0.14660 -0.01496 6 3S -0.29485 -0.00135 -0.02148 -0.13001 -0.11792 7 3PX 0.12831 0.00001 0.01949 0.12281 0.01557 8 3PY -0.02879 -0.00107 0.04875 0.10485 0.12648 9 3PZ 0.00349 -0.20873 -0.09436 0.43499 0.23511 10 4S -0.04454 0.00000 0.01110 0.08439 -0.01078 11 4PX 0.03756 0.00000 0.00083 -0.00712 -0.00597 12 4PY 0.00803 0.00002 -0.00226 -0.06199 -0.02181 13 4PZ 0.00178 -0.13538 -0.63754 0.18084 -0.63252 14 5XX 0.00665 0.00019 0.02958 0.01520 0.16261 15 5YY 0.01298 -0.00004 0.01806 0.23501 -0.01261 16 5ZZ 0.01434 0.00009 0.01618 0.01014 0.11477 17 5XY -0.01317 0.00000 -0.01914 0.09456 -0.01063 18 5XZ 0.00000 0.00002 -0.01663 -0.16075 -0.15112 19 5YZ 0.00061 -0.04351 -0.48548 0.16354 0.53201 20 2 H 1S -0.11669 0.00013 0.01564 0.05347 0.01976 21 2S -0.08247 0.00023 0.00168 -0.03525 -0.02254 22 3PX -0.00595 0.00000 0.00980 0.06681 0.05766 23 3PY -0.00448 -0.00001 0.03873 -0.09251 0.21193 24 3PZ 0.00004 -0.00293 0.10812 0.24989 0.26957 25 3 H 1S 0.02929 0.00013 -0.00064 -0.07878 0.03418 26 2S 0.04689 0.00024 -0.02085 -0.02307 -0.04892 27 3PX 0.00136 0.00000 0.00326 -0.05366 0.02583 28 3PY -0.00095 -0.00001 0.01818 0.00237 0.12655 29 3PZ 0.00004 -0.00293 0.12127 0.16657 0.49758 30 4 O 1S 0.30732 -0.00005 0.00840 -0.00400 0.02019 31 2S 0.28462 0.00122 -0.01455 0.12397 -0.01079 32 2PX 0.09027 -0.00001 -0.03153 -0.09654 -0.07724 33 2PY 0.22995 0.00199 0.00627 -0.04279 0.03110 34 2PZ 0.00557 -0.39042 -0.62378 -0.64858 0.19521 35 3S 0.37632 0.00202 -0.05577 -0.21569 -0.14617 36 3PX 0.05717 0.00000 0.03396 0.00232 0.08761 37 3PY 0.13252 0.00110 0.03409 0.16000 0.04843 38 3PZ 0.00392 -0.27562 1.15533 0.15983 -0.05060 39 4XX -0.00841 -0.00003 0.02215 0.01820 0.05857 40 4YY -0.01785 -0.00013 0.01407 -0.01197 0.01955 41 4ZZ -0.00664 -0.00003 0.02010 -0.01330 0.10364 42 4XY -0.00538 0.00000 0.00062 -0.10964 0.03203 43 4XZ 0.00000 0.00001 0.08467 0.16043 0.02297 44 4YZ -0.00030 0.02094 -0.44812 0.34690 0.47620 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 Si 1S 0.00718 -0.01128 -0.01270 0.01487 -0.05287 2 2S 0.02736 0.06137 -0.01401 -0.14065 0.09182 3 2PX 0.14983 0.11167 0.14100 0.00627 -0.01207 4 2PY -0.00999 0.04248 0.02021 0.06332 0.13016 5 2PZ 0.02355 0.00541 0.02978 0.03257 -0.00659 6 3S 0.15064 -0.62183 -0.06274 0.18537 -2.79918 7 3PX -0.72978 -0.53411 -0.58079 -0.04614 0.11533 8 3PY 0.42888 -0.33732 -0.35516 -0.53543 -1.02166 9 3PZ -0.08080 -0.01124 -0.11101 -0.10007 0.03993 10 4S 0.44986 0.35818 -0.63290 0.06180 0.38033 11 4PX -0.09385 -0.04218 -0.04367 -0.28064 -0.26810 12 4PY 0.06626 -0.25400 0.31930 0.15384 0.06024 13 4PZ -0.00999 -0.02172 0.03210 -0.04968 -0.04811 14 5XX -0.27801 0.09735 0.03289 -0.22998 0.86178 15 5YY 0.62633 0.28665 -0.45866 -0.53760 0.55377 16 5ZZ 0.01479 0.57116 -0.33400 0.11108 1.25393 17 5XY 0.29003 0.21482 0.26404 0.24640 -0.08847 18 5XZ 0.23799 -0.07182 0.32208 0.01285 -0.27963 19 5YZ -0.08553 0.17226 -0.02155 0.48298 -0.44675 20 2 H 1S 0.03817 0.25505 -0.49769 -0.47857 -0.18926 21 2S -0.80269 -0.89644 0.52048 0.01518 -0.13373 22 3PX 0.17222 -0.56515 -0.14488 0.12356 0.03892 23 3PY -0.17340 -0.19717 -0.04966 -0.25688 -0.01935 24 3PZ 0.29008 -0.07151 0.38763 -0.11113 0.13260 25 3 H 1S 0.16869 0.76257 0.04596 -0.46091 -0.24558 26 2S 0.20107 -0.65989 0.93522 0.53166 0.13537 27 3PX -0.58817 -0.19278 -0.06788 -0.09578 0.29011 28 3PY -0.06963 0.27511 0.05216 -0.09543 -0.09946 29 3PZ 0.06840 -0.07774 -0.18542 -0.06984 0.16645 30 4 O 1S 0.10242 -0.05407 -0.12383 -0.03670 0.01938 31 2S 0.26536 0.11449 0.04790 -0.01945 -0.46598 32 2PX -0.11755 0.24047 0.32751 0.07400 0.17466 33 2PY 0.01897 0.10948 -0.07078 0.14581 0.17270 34 2PZ 0.09187 -0.06855 -0.03561 -0.09572 0.22832 35 3S -1.55915 0.35753 1.08401 0.47582 0.91253 36 3PX 0.24783 -0.15277 -0.22653 -0.09880 -0.08647 37 3PY 0.54430 -0.27731 -0.45604 -0.47594 -0.86325 38 3PZ -0.02320 0.05365 0.10658 0.05344 -0.09066 39 4XX 0.37637 -0.05045 -0.46690 -0.21988 -0.03601 40 4YY 0.11527 -0.11089 -0.06352 0.27963 0.37074 41 4ZZ 0.44862 -0.18052 -0.51245 -0.31607 -0.10310 42 4XY 0.14958 -0.04390 0.03446 -0.14672 0.07604 43 4XZ -0.20117 0.27752 0.10848 0.06374 0.24901 44 4YZ -0.00987 0.05813 0.21781 -0.09347 0.06874 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 Si 1S -0.01223 0.01922 -0.01730 0.02688 -0.00195 2 2S 0.11211 -0.07480 0.11676 -0.06419 0.00031 3 2PX -0.00997 -0.11862 -0.05875 -0.00189 0.00592 4 2PY -0.03181 -0.11414 0.02078 0.02737 0.02144 5 2PZ -0.00710 0.01436 0.02668 0.00421 -0.05779 6 3S -1.54251 1.06327 -0.89861 1.15515 -0.01746 7 3PX 0.07906 0.68746 0.32562 0.00163 -0.02456 8 3PY 0.25280 0.65309 0.30456 0.27146 -0.09640 9 3PZ 0.01432 -0.06116 -0.09970 0.01202 0.29904 10 4S -1.12631 0.92713 0.15576 -0.72415 0.03615 11 4PX 0.08298 -0.55120 -0.05668 0.40984 -0.02526 12 4PY -0.28760 -0.29881 -0.53720 0.76741 -0.03509 13 4PZ 0.04064 0.04543 0.01577 -0.08760 -0.38519 14 5XX 0.91362 -0.50742 0.14694 -0.74639 -0.05272 15 5YY 1.03202 -0.15297 0.93253 0.32778 0.02141 16 5ZZ 0.95120 -0.66164 0.62831 -0.41835 -0.02975 17 5XY -0.19281 -0.35002 -0.15003 -0.08947 0.06878 18 5XZ -0.04809 0.01427 0.27579 -0.24898 -0.08860 19 5YZ -0.05584 0.09626 0.14818 -0.05618 -0.17359 20 2 H 1S -0.32185 0.42430 -0.00331 -0.26970 -0.03785 21 2S 0.59492 -0.64980 0.00547 1.04435 -0.04234 22 3PX 0.21677 0.51208 -0.09604 -0.05731 -0.00298 23 3PY 0.21059 0.09527 0.26979 0.00361 -0.15786 24 3PZ -0.02515 -0.00345 0.29268 -0.10285 -0.45195 25 3 H 1S -0.25773 0.25256 -0.00099 -0.18516 0.00383 26 2S 0.24103 -0.67275 -0.35259 0.38710 0.02318 27 3PX -0.27687 0.12530 0.40307 -0.15128 -0.02062 28 3PY 0.32319 -0.35313 -0.10236 -0.14636 -0.08438 29 3PZ -0.12247 0.02164 -0.12870 0.14523 -0.21811 30 4 O 1S -0.14920 -0.04723 -0.03859 -0.15009 -0.00630 31 2S -0.27396 0.29627 0.08377 0.78348 0.01252 32 2PX 0.28143 0.42255 -0.00845 -0.06690 0.08664 33 2PY 0.02056 0.10835 -0.26920 -0.01138 -0.02366 34 2PZ -0.02135 -0.05464 -0.05039 0.11331 -0.14162 35 3S 1.82853 -0.36180 0.15621 -0.37576 0.04884 36 3PX -0.25656 -0.28340 0.01183 -0.00348 -0.10226 37 3PY 0.27003 0.35219 0.62017 0.40288 -0.05237 38 3PZ 0.00667 0.03846 0.05435 -0.04166 0.35666 39 4XX -0.59970 -0.13300 0.42208 -0.14010 -0.00152 40 4YY -0.69829 -0.35426 -0.51771 -1.01184 -0.00887 41 4ZZ -0.51234 -0.13342 -0.33752 -0.27071 -0.00034 42 4XY -0.06817 0.23570 -0.00322 0.03306 -0.00323 43 4XZ -0.04376 0.13372 -0.25616 0.21583 -0.39029 44 4YZ -0.00630 0.04570 0.02208 -0.00536 0.60398 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 Si 1S 0.08263 0.03129 0.01220 0.02655 -0.08406 2 2S -0.18845 -0.18354 -0.03616 -0.00762 0.29379 3 2PX -0.04525 0.05012 -0.01653 0.05852 -0.02146 4 2PY 0.05128 0.11976 -0.08678 -0.04490 -0.02850 5 2PZ -0.00135 0.01388 0.00704 0.00274 0.01482 6 3S 4.01962 1.77437 -0.01468 1.24775 -3.68486 7 3PX 0.17195 -0.25550 0.04152 -0.21963 0.01547 8 3PY -0.01464 -0.93037 0.31818 0.48510 0.23197 9 3PZ -0.00241 -0.06170 -0.02563 -0.00309 -0.04488 10 4S -1.38755 0.10707 -0.64462 -0.90261 0.65019 11 4PX -0.10837 0.29294 0.24487 0.04186 0.69355 12 4PY 0.33003 -0.06622 -0.39418 -0.04394 0.15252 13 4PZ 0.03264 0.05570 0.00201 -0.02463 -0.02818 14 5XX -1.39636 -0.80185 0.12721 -0.39554 1.42550 15 5YY -1.72697 -1.47893 0.46816 -0.09324 1.26814 16 5ZZ -1.04150 -0.72374 -0.12232 -0.26545 1.56927 17 5XY 0.23771 -0.75348 -0.09884 -0.20340 -0.02029 18 5XZ -0.00702 0.00210 0.07147 -0.02572 0.05930 19 5YZ -0.07831 -0.02715 0.05146 0.07551 0.09180 20 2 H 1S 0.11375 0.48228 0.07202 -0.06394 0.57490 21 2S 0.18451 -0.54001 0.20441 0.35347 -0.02049 22 3PX 0.03716 0.28791 -0.14748 0.35238 0.00371 23 3PY 0.18184 0.11019 0.05986 -0.59113 -0.20623 24 3PZ -0.07454 0.06409 0.05870 -0.02642 0.12823 25 3 H 1S -0.27500 -0.34310 -0.39243 0.00344 -0.28500 26 2S 0.69791 -0.17103 0.30529 0.39574 0.03959 27 3PX -0.28747 0.11081 0.09700 0.33074 -0.01778 28 3PY -0.09788 0.17908 -0.04136 0.35652 -0.18920 29 3PZ 0.04314 -0.09497 -0.02287 0.04750 -0.05114 30 4 O 1S 0.15061 -0.13944 0.03312 0.05969 0.00840 31 2S 0.06293 0.22837 0.13443 -0.09944 0.07211 32 2PX 0.30556 -0.10298 0.15495 0.01078 0.32230 33 2PY -0.32647 -0.02089 0.74223 -0.13819 -0.15293 34 2PZ 0.00394 -0.02244 -0.01743 -0.00169 0.00528 35 3S -1.29686 1.04324 -0.44136 -0.39156 -0.22279 36 3PX -0.43259 0.31342 -0.23306 0.11077 -0.60591 37 3PY 0.28210 -0.79352 -0.55880 0.46531 0.22155 38 3PZ 0.00426 0.04114 0.01641 -0.00439 0.01210 39 4XX 0.86617 -0.34562 0.25848 0.36876 0.00102 40 4YY 0.62514 0.17177 0.02094 -0.14126 -0.28018 41 4ZZ 0.34654 -0.64572 0.26612 0.25297 0.25884 42 4XY 0.18328 -0.25367 0.03396 0.19410 -0.02306 43 4XZ 0.14806 -0.04290 -0.02357 0.09658 -0.05187 44 4YZ 0.03676 0.05695 0.00792 -0.01734 -0.01432 31 32 33 34 35 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 Si 1S -0.04354 0.01047 0.07145 -0.01897 -0.04473 2 2S 0.08998 0.01946 -0.24859 0.06907 0.15144 3 2PX -0.08479 -0.00655 -0.01434 0.13079 0.02399 4 2PY 0.06608 -0.00438 -0.16059 -0.17500 -0.11071 5 2PZ -0.00416 0.01271 0.00033 -0.03132 -0.00785 6 3S -1.77507 0.79824 2.80144 -0.62603 -2.14064 7 3PX 0.32085 0.02633 -0.04409 -0.60440 -0.10441 8 3PY -0.27405 0.22737 0.67661 1.09996 0.54306 9 3PZ 0.02061 -0.02575 -0.00496 0.13140 -0.00162 10 4S 1.17469 -0.31770 -0.28744 0.85330 0.09795 11 4PX 0.05744 0.22953 -0.25597 0.35618 -0.01618 12 4PY 0.23637 -0.13121 -0.51131 -0.79414 0.46778 13 4PZ -0.02273 -0.06273 0.01606 -0.07827 0.10149 14 5XX 0.51103 -0.63542 -1.16986 0.13676 0.61334 15 5YY 0.68685 0.25289 -1.03991 0.54538 0.79976 16 5ZZ 0.24447 -0.36351 -0.68251 0.00405 1.05708 17 5XY 0.41673 -0.10987 0.34379 0.17876 -0.44135 18 5XZ 0.05929 -0.14438 0.00716 -0.16523 0.02294 19 5YZ -0.02159 0.09763 -0.19176 -0.11441 0.11219 20 2 H 1S 0.03614 0.19990 0.24930 0.02294 -0.07859 21 2S -0.19909 0.17032 -0.60855 -0.43281 0.64668 22 3PX -0.05948 -0.07315 -0.23470 0.04283 -0.11457 23 3PY 0.00965 0.14648 -0.08734 0.07858 -0.02264 24 3PZ -0.06376 -0.07512 0.17700 -0.31107 -0.08994 25 3 H 1S -0.09572 -0.11247 -0.12165 0.14943 -0.11537 26 2S -0.30972 0.16497 0.27187 -0.13267 0.53267 27 3PX -0.08424 0.09573 -0.06977 -0.14714 -0.23258 28 3PY 0.46506 -0.00599 0.16103 0.06770 -0.11019 29 3PZ -0.00324 0.09885 -0.04173 0.20370 0.05790 30 4 O 1S 0.00154 0.00072 -0.15589 -0.01020 0.12002 31 2S 0.45870 0.08924 -0.05472 0.02022 -0.00506 32 2PX 0.04531 0.14867 -0.12572 0.07018 -0.09748 33 2PY 0.01267 -0.32173 0.15733 -0.04700 0.09593 34 2PZ 0.02636 0.05078 0.05575 0.08248 -0.15701 35 3S -0.88323 -0.25109 1.31980 -0.13193 -1.14266 36 3PX -0.30870 -0.19549 0.05823 -0.09549 0.34152 37 3PY -0.08600 0.60139 0.28969 0.69530 0.26730 38 3PZ -0.01784 -0.02181 -0.00619 -0.08097 0.05740 39 4XX 0.22560 -0.53137 -0.72648 0.32407 0.44376 40 4YY 0.24520 0.43164 -0.57707 -0.30464 0.48524 41 4ZZ -0.21989 0.08702 -0.58900 -0.42247 0.02023 42 4XY 0.54563 0.07715 0.29522 -0.23118 0.25353 43 4XZ -0.03714 0.06499 -0.09165 0.20371 -0.04682 44 4YZ -0.04126 -0.04355 0.06016 -0.06175 0.07138 36 37 38 39 40 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 Si 1S -0.00447 -0.04774 0.01662 0.00334 -0.00016 2 2S -0.06913 0.19290 -0.09442 -0.02028 0.03102 3 2PX 0.00719 -0.04802 -0.05326 0.05687 -0.08495 4 2PY 0.09460 -0.04638 -0.02674 0.04370 -0.04437 5 2PZ 0.01170 -0.01618 -0.08705 -0.27763 -0.03524 6 3S 0.31228 -1.64821 1.40523 -0.04347 -0.22588 7 3PX -0.08279 0.24019 0.19608 -0.20968 0.32607 8 3PY -0.87440 0.26362 0.33726 -0.36049 0.32462 9 3PZ -0.03793 0.08437 0.38191 1.14892 0.22467 10 4S -0.21835 -0.45037 0.46798 -0.23271 0.16551 11 4PX 0.08947 -0.11438 -0.26456 0.07167 0.05449 12 4PY -0.80415 -0.55138 -0.21731 0.16318 -0.02798 13 4PZ -0.00861 -0.10646 -0.33201 -0.78742 -0.33245 14 5XX -0.02279 0.59409 -0.94660 0.10181 0.17045 15 5YY -0.92396 0.10700 -0.64194 -0.09888 0.43552 16 5ZZ -0.50071 0.99580 -0.70298 0.08987 0.04228 17 5XY 0.06744 0.10338 -0.26568 0.02640 -0.13495 18 5XZ -0.22270 -0.03479 0.26396 0.09574 0.28474 19 5YZ 0.16188 -0.09069 -0.10671 0.05012 -0.03592 20 2 H 1S -0.07709 -0.06981 -0.03239 -0.05021 0.18631 21 2S -0.19208 0.51040 0.07623 -0.07227 0.03533 22 3PX -0.20191 0.26466 -0.06315 -0.03079 0.08587 23 3PY -0.07178 -0.04531 -0.13371 0.09265 -0.06676 24 3PZ 0.02984 0.00252 0.10075 -0.05414 0.10522 25 3 H 1S -0.14723 0.25398 -0.16302 0.02907 -0.13290 26 2S -0.12783 0.05963 0.04464 0.10605 -0.24948 27 3PX -0.29397 -0.18504 -0.30180 0.14492 -0.03225 28 3PY -0.13590 -0.10217 0.29527 -0.11925 -0.09883 29 3PZ -0.05626 -0.01592 0.15202 -0.18921 -0.47285 30 4 O 1S -0.11793 -0.13161 0.06239 -0.04398 0.06680 31 2S -0.91507 0.68220 0.04979 -0.04526 -0.12162 32 2PX -0.08465 -0.20337 0.19154 0.08206 -0.29991 33 2PY -0.13961 -0.11559 -0.12808 0.05019 -0.00332 34 2PZ -0.03111 0.10153 0.10765 -0.03348 0.16341 35 3S 2.97021 0.26634 -0.71231 0.52324 -0.48111 36 3PX 0.08343 0.16483 -0.10977 -0.02659 0.22135 37 3PY -0.88411 -0.19231 0.21543 -0.26356 0.37145 38 3PZ 0.01351 -0.06089 -0.12302 -0.23035 -0.01884 39 4XX -0.43640 -0.28764 0.19383 -0.18380 0.20034 40 4YY -0.33320 -0.02487 0.04788 -0.05556 0.14078 41 4ZZ -0.41241 -0.17170 0.41740 -0.16256 0.05686 42 4XY 0.38636 0.06814 -0.30590 0.19866 -0.09912 43 4XZ 0.07258 0.02295 -0.08133 -0.06315 0.54473 44 4YZ -0.02191 -0.06763 -0.04910 -0.19631 0.21941 41 42 43 44 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 1 1 Si 1S 0.02401 0.02594 -0.00366 -0.00946 2 2S -0.03590 -0.13809 0.02902 0.00116 3 2PX 0.03483 0.00764 0.06932 0.00495 4 2PY 0.03360 -0.03114 -0.05481 0.06961 5 2PZ 0.00285 0.00048 0.00587 0.00627 6 3S 0.21608 1.57403 0.07286 -0.57719 7 3PX -0.08609 0.11424 -0.27874 -0.00785 8 3PY 0.18813 -0.11956 0.84380 -0.57516 9 3PZ -0.01227 -0.00455 -0.05004 -0.06087 10 4S 1.01301 -0.26456 0.90658 -0.31793 11 4PX 0.92636 1.79528 -0.02428 0.22760 12 4PY -0.30376 0.04732 -0.12128 -0.20095 13 4PZ 0.00783 0.00751 0.12585 0.14827 14 5XX 0.93303 -1.19525 -0.29246 0.19352 15 5YY 0.15396 -0.94414 0.27093 -0.09835 16 5ZZ -0.19056 -0.46857 0.04786 0.36893 17 5XY -0.11931 -0.01760 0.00853 -0.00154 18 5XZ 0.02278 0.01595 -0.10734 0.57201 19 5YZ -0.06380 0.00227 0.04199 -0.01224 20 2 H 1S -0.53106 -0.39712 -0.17404 -0.04656 21 2S 0.07427 1.78069 -0.19325 0.10215 22 3PX -0.37128 0.33060 0.07894 0.00617 23 3PY -0.31480 0.24384 0.37543 0.13989 24 3PZ 0.05486 0.10493 -0.06362 -0.33178 25 3 H 1S 0.04175 0.67764 -0.05824 -0.06002 26 2S -1.56735 -1.54834 0.10639 -0.11910 27 3PX 0.26179 -0.13248 -0.00132 0.10441 28 3PY -0.34926 0.03143 0.24471 -0.02522 29 3PZ 0.07190 -0.07112 -0.30828 0.33838 30 4 O 1S 0.07156 0.01397 0.14778 -0.11384 31 2S 0.58643 -0.39666 0.48373 -0.28491 32 2PX 0.13484 0.16946 -0.01742 -0.06965 33 2PY -0.21541 0.17924 -0.11452 0.02754 34 2PZ 0.02436 -0.01652 -0.12334 -0.12435 35 3S -1.64255 0.57319 -2.31540 1.67762 36 3PX -0.28489 -0.63524 0.12577 0.02362 37 3PY 0.75317 -0.45784 0.77255 -0.52190 38 3PZ -0.00657 0.01297 0.08381 0.07541 39 4XX 0.25568 -0.05861 0.46490 -0.54691 40 4YY 0.27428 0.19743 -0.00028 -0.31117 41 4ZZ 0.39064 -0.12379 1.08265 -0.22120 42 4XY 0.08327 0.07654 0.14584 0.16088 43 4XZ 0.00796 -0.05380 0.19023 0.21077 44 4YZ 0.02353 0.01868 0.08134 0.13297 Density Matrix: 1 2 3 4 5 1 1 Si 1S 2.13752 2 2S -0.55699 2.25085 3 2PX 0.00000 0.00002 2.02828 4 2PY 0.00050 -0.00410 0.00003 2.03000 5 2PZ 0.00000 0.00000 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2PY -0.00133 0.00000 0.00000 0.00000 -0.00001 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00211 0.00000 -0.00001 0.00000 0.00004 36 3PX -0.01205 0.00000 0.00002 0.00000 -0.00046 37 3PY -0.00556 0.00000 0.00004 0.00000 -0.00056 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00015 0.00000 0.00000 0.00000 0.00000 41 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 42 4XY -0.00017 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.30757 27 3PX 0.00000 0.00043 28 3PY 0.00000 0.00000 0.00013 29 3PZ 0.00000 0.00000 0.00000 0.00003 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 2.07946 31 2S -0.00003 0.00000 0.00000 0.00000 -0.04365 32 2PX -0.00206 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00134 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00210 0.00000 -0.00001 0.00000 -0.04043 36 3PX -0.01217 0.00000 0.00002 0.00000 0.00000 37 3PY -0.00562 0.00000 0.00004 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00003 0.00000 0.00000 0.00000 -0.00038 40 4YY -0.00015 0.00000 0.00000 0.00000 -0.00054 41 4ZZ -0.00002 0.00000 0.00000 0.00000 -0.00044 42 4XY -0.00017 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.53056 32 2PX 0.00000 0.74577 33 2PY 0.00000 0.00000 0.62986 34 2PZ 0.00000 0.00000 0.00000 0.56863 35 3S 0.43597 0.00000 0.00000 0.00000 0.70486 36 3PX 0.00000 0.26234 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.16890 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.20098 0.00000 39 4XX -0.00485 0.00000 0.00000 0.00000 -0.00743 40 4YY 0.00167 0.00000 0.00000 0.00000 -0.00911 41 4ZZ -0.00267 0.00000 0.00000 0.00000 -0.00457 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PX 0.36784 37 3PY 0.00000 0.18092 38 3PZ 0.00000 0.00000 0.28243 39 4XX 0.00000 0.00000 0.00000 0.00028 40 4YY 0.00000 0.00000 0.00000 0.00010 0.00331 41 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00012 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 4ZZ 0.00019 42 4XY 0.00000 0.00158 43 4XZ 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00163 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99079 3 2PX 1.98894 4 2PY 1.98892 5 2PZ 1.98575 6 3S 1.09719 7 3PX 0.69026 8 3PY 0.60118 9 3PZ 0.36145 10 4S 0.18253 11 4PX 0.12110 12 4PY 0.01361 13 4PZ 0.19481 14 5XX 0.00676 15 5YY 0.01871 16 5ZZ -0.05504 17 5XY 0.11875 18 5XZ 0.00000 19 5YZ 0.02726 20 2 H 1S 0.50559 21 2S 0.56347 22 3PX 0.00437 23 3PY 0.00147 24 3PZ 0.00036 25 3 H 1S 0.50563 26 2S 0.56332 27 3PX 0.00440 28 3PY 0.00144 29 3PZ 0.00036 30 4 O 1S 1.99295 31 2S 0.93458 32 2PX 1.04413 33 2PY 0.92074 34 2PZ 0.81334 35 3S 0.98915 36 3PX 0.71398 37 3PY 0.49128 38 3PZ 0.61111 39 4XX -0.01165 40 4YY 0.01477 41 4ZZ -0.00645 42 4XY 0.00440 43 4XZ 0.00000 44 4YZ 0.00556 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.163342 0.309231 0.310108 0.549018 2 H 0.309231 0.822581 -0.036387 -0.020166 3 H 0.310108 -0.036387 0.821843 -0.020421 4 O 0.549018 -0.020166 -0.020421 8.009467 Mulliken charges: 1 1 Si 0.668302 2 H -0.075260 3 H -0.075143 4 O -0.517898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.517898 4 O -0.517898 Electronic spatial extent (au): = 112.8653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0037 Y= -3.8556 Z= 0.0000 Tot= 3.8556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9711 YY= -21.3291 ZZ= -17.1545 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1805 YY= -2.1776 ZZ= 1.9971 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0069 YYY= -0.2651 ZZZ= 0.0000 XYY= -0.0011 XXY= 1.0268 XXZ= 0.0000 XZZ= -0.0026 YZZ= 0.2517 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.7764 YYYY= -100.0669 ZZZZ= -20.0194 XXXY= -0.0067 XXXZ= 0.0000 YYYX= -0.0032 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.9649 XXZZ= -10.5389 YYZZ= -19.2595 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0034 N-N= 5.026253763082D+01 E-N=-9.700102953945D+02 KE= 3.640518614737D+02 Symmetry A' KE= 3.360638453800D+02 Symmetry A" KE= 2.798801609378D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.183289 92.107352 2 O -19.123840 29.035847 3 O -5.332375 13.115954 4 O -3.695461 12.152399 5 O -3.688448 12.149121 6 O -3.687902 12.141299 7 O -0.902191 2.822164 8 O -0.534313 1.369062 9 O -0.406626 0.952043 10 O -0.344462 2.295505 11 O -0.301437 1.841609 12 O -0.272521 2.043574 13 V -0.084870 1.406176 14 V 0.005089 1.325253 15 V 0.033418 0.717662 16 V 0.142911 1.205719 17 V 0.143560 0.826715 18 V 0.212844 1.811165 19 V 0.232083 1.490730 20 V 0.345119 2.208914 21 V 0.532911 1.545075 22 V 0.596082 1.979288 23 V 0.636658 1.537362 24 V 0.639020 1.517445 25 V 0.810653 2.341098 26 V 0.962527 2.611064 27 V 1.013554 3.340295 28 V 1.014232 3.301419 29 V 1.090276 3.653713 30 V 1.141739 2.794827 31 V 1.225712 2.148944 32 V 1.838629 2.800926 33 V 1.846013 2.815059 34 V 1.883972 2.828273 35 V 1.992107 3.068106 36 V 2.066516 2.965999 37 V 2.087718 2.939926 38 V 2.166729 3.081678 39 V 2.187413 3.216719 40 V 2.512143 4.356417 41 V 2.711748 4.347838 42 V 2.748294 3.940703 43 V 2.974302 7.821417 44 V 3.595977 9.773447 Total kinetic energy from orbitals= 3.640518614737D+02 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 14 0.040844124 0.071685024 0.000000000 2 1 -0.003415438 -0.007540648 0.000000000 3 1 -0.004839396 -0.006972853 0.000000000 4 8 -0.032589289 -0.057171523 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071685024 RMS 0.030656969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065807225 RMS 0.025686957 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 0.18253 R2 0.00000 0.18253 R3 0.00000 0.00000 0.49258 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 0.04202 ITU= 0 Eigenvalues --- 0.04202 0.16000 0.16000 0.18253 0.18253 Eigenvalues --- 0.49258 RFO step: Lambda=-1.02721910D-02 EMin= 4.20159741D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04089979 RMS(Int)= 0.00106867 Iteration 2 RMS(Cart)= 0.00116145 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.41D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00484 0.00000 0.02508 0.02508 2.80298 R2 2.77790 0.00484 0.00000 0.02510 0.02510 2.80300 R3 3.04321 -0.06581 0.00000 -0.13087 -0.13087 2.91235 A1 2.09241 -0.01268 0.00000 -0.07446 -0.07446 2.01796 A2 2.09836 0.00599 0.00000 0.03515 0.03515 2.13351 A3 2.09241 0.00669 0.00000 0.03930 0.03930 2.13172 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.065807 0.000450 NO RMS Force 0.025687 0.000300 NO Maximum Displacement 0.073221 0.001800 NO RMS Displacement 0.041376 0.001200 NO Predicted change in Energy=-5.273282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.469118 0.959546 0.730636 2 1 0 0.222602 -0.352561 0.730636 3 1 0 -1.951330 0.903203 0.730636 4 8 0 0.300560 2.294736 0.730636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.483273 0.000000 3 H 1.483283 2.510562 0.000000 4 O 1.541148 2.648444 2.647144 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] 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 14 0 -0.000059 -0.447868 0.000000 2 1 0 -1.254628 -1.239168 0.000000 3 1 0 1.255933 -1.236925 0.000000 4 8 0 -0.000059 1.093280 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 159.1184049 18.2528844 16.3745207 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 51.8547647418 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= 44 RedAO= T EigKep= 1.31D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc2616\WORK\LAbs\Modelling Lab 2\1styearlab\HChauhan_H2SiO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000270 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 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=1385229. 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) = -365.899570722 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0047 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 14 0.007814127 0.013777447 0.000000000 2 1 -0.002893026 -0.002387034 0.000000000 3 1 -0.000618142 -0.003776154 0.000000000 4 8 -0.004302959 -0.007614259 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013777447 RMS 0.005447323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008745673 RMS 0.004626169 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= -6.37D-03 DEPred=-5.27D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.9029D-01 Trust test= 1.21D+00 RLast= 1.63D-01 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18243 R2 -0.00010 0.18243 R3 0.00156 0.00155 0.46855 A1 0.00264 0.00264 -0.03740 0.14977 A2 -0.00129 -0.00129 0.01824 0.00489 0.15767 A3 -0.00135 -0.00135 0.01916 0.00534 -0.00255 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15721 D1 0.00000 0.04202 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.13777 0.16000 0.18253 0.18285 Eigenvalues --- 0.47491 RFO step: Lambda=-2.49723542D-04 EMin= 4.20159741D-02 Quartic linear search produced a step of 0.19104. Iteration 1 RMS(Cart)= 0.02492169 RMS(Int)= 0.00039939 Iteration 2 RMS(Cart)= 0.00038607 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.65D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80298 0.00076 0.00479 -0.00133 0.00346 2.80644 R2 2.80300 0.00076 0.00480 -0.00135 0.00345 2.80645 R3 2.91235 -0.00875 -0.02500 0.00464 -0.02036 2.89199 A1 2.01796 -0.00693 -0.01422 -0.03193 -0.04616 1.97180 A2 2.13351 0.00336 0.00672 0.01570 0.02242 2.15593 A3 2.13172 0.00358 0.00751 0.01623 0.02374 2.15546 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008746 0.000450 NO RMS Force 0.004626 0.000300 NO Maximum Displacement 0.039251 0.001800 NO RMS Displacement 0.025090 0.001200 NO Predicted change in Energy=-3.873356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.460553 0.974897 0.730636 2 1 0 0.201831 -0.354306 0.730636 3 1 0 -1.942871 0.883904 0.730636 4 8 0 0.304307 2.300430 0.730636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.485104 0.000000 3 H 1.485108 2.476471 0.000000 4 O 1.530376 2.656714 2.656380 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] 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 14 0 -0.000016 -0.441796 0.000000 2 1 0 -1.238056 -1.262034 0.000000 3 1 0 1.238415 -1.261451 0.000000 4 8 0 -0.000016 1.088579 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 163.5292413 18.3862512 16.5279475 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.1055238369 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= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc2616\WORK\LAbs\Modelling Lab 2\1styearlab\HChauhan_H2SiO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000091 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 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=1385229. 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) = -365.899970181 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0046 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 14 0.000344834 0.000660017 0.000000000 2 1 -0.000959594 -0.000919826 0.000000000 3 1 -0.000314475 -0.001311146 0.000000000 4 8 0.000929236 0.001570956 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570956 RMS 0.000789030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393460 RMS 0.001322187 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 1 2 3 DE= -3.99D-04 DEPred=-3.87D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 8.2457D-01 1.8087D-01 Trust test= 1.03D+00 RLast= 6.03D-02 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18234 R2 -0.00019 0.18234 R3 -0.00110 -0.00114 0.61284 A1 0.00412 0.00411 -0.02762 0.12746 A2 -0.00202 -0.00202 0.01395 0.01587 0.15226 A3 -0.00210 -0.00209 0.01367 0.01667 -0.00813 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15146 D1 0.00000 0.04202 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10825 0.16000 0.18253 0.18280 Eigenvalues --- 0.61512 RFO step: Lambda=-4.82764509D-05 EMin= 4.20159741D-02 Quartic linear search produced a step of 0.23999. Iteration 1 RMS(Cart)= 0.01256221 RMS(Int)= 0.00008257 Iteration 2 RMS(Cart)= 0.00008209 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.34D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80644 0.00040 0.00083 0.00204 0.00287 2.80931 R2 2.80645 0.00039 0.00083 0.00204 0.00286 2.80931 R3 2.89199 0.00183 -0.00489 0.00649 0.00161 2.89360 A1 1.97180 -0.00239 -0.01108 -0.00985 -0.02093 1.95088 A2 2.15593 0.00117 0.00538 0.00483 0.01021 2.16614 A3 2.15546 0.00123 0.00570 0.00502 0.01072 2.16617 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.018748 0.001800 NO RMS Displacement 0.012594 0.001200 NO Predicted change in Energy=-4.088612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.457307 0.980722 0.730636 2 1 0 0.191918 -0.356646 0.730636 3 1 0 -1.940093 0.873983 0.730636 4 8 0 0.308196 2.306866 0.730636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486623 0.000000 3 H 1.486623 2.461691 0.000000 4 O 1.531226 2.666049 2.666075 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] 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 14 0 0.000001 -0.440933 0.000000 2 1 0 -1.230860 -1.274617 0.000000 3 1 0 1.230831 -1.274663 0.000000 4 8 0 0.000001 1.090293 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.4988575 18.3185846 16.4930204 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0637458188 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= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc2616\WORK\LAbs\Modelling Lab 2\1styearlab\HChauhan_H2SiO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. 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) = -365.900013559 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0046 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 14 -0.000210758 -0.000369695 0.000000000 2 1 -0.000106438 -0.000004837 0.000000000 3 1 0.000049090 -0.000092999 0.000000000 4 8 0.000268105 0.000467531 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467531 RMS 0.000202890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538946 RMS 0.000221558 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.34D-05 DEPred=-4.09D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.2457D-01 7.7996D-02 Trust test= 1.06D+00 RLast= 2.60D-02 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18282 R2 0.00030 0.18283 R3 0.00034 0.00032 0.53951 A1 0.00283 0.00281 -0.01330 0.12364 A2 -0.00140 -0.00139 0.00667 0.01786 0.15123 A3 -0.00143 -0.00142 0.00663 0.01850 -0.00909 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15059 D1 0.00000 0.04202 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10453 0.16000 0.18253 0.18343 Eigenvalues --- 0.54012 RFO step: Lambda=-4.17466368D-07 EMin= 4.20159741D-02 Quartic linear search produced a step of 0.08518. Iteration 1 RMS(Cart)= 0.00115286 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80931 -0.00004 0.00024 -0.00044 -0.00020 2.80911 R2 2.80931 -0.00004 0.00024 -0.00044 -0.00020 2.80911 R3 2.89360 0.00054 0.00014 0.00080 0.00094 2.89454 A1 1.95088 -0.00018 -0.00178 0.00019 -0.00159 1.94929 A2 2.16614 0.00009 0.00087 -0.00007 0.00080 2.16694 A3 2.16617 0.00009 0.00091 -0.00013 0.00078 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.001778 0.001800 YES RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-4.791045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.457137 0.981010 0.730636 2 1 0 0.190977 -0.356782 0.730636 3 1 0 -1.939734 0.873107 0.730636 4 8 0 0.308608 2.307590 0.730636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460195 0.000000 4 O 1.531724 2.666967 2.666980 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] 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 14 0 0.000001 -0.441022 0.000000 2 1 0 -1.230105 -1.275636 0.000000 3 1 0 1.230090 -1.275659 0.000000 4 8 0 0.000001 1.090701 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001966 18.3043809 16.4835003 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0509122884 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= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc2616\WORK\LAbs\Modelling Lab 2\1styearlab\HChauhan_H2SiO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. 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) = -365.900014028 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0046 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 14 0.000012552 0.000019203 0.000000000 2 1 -0.000001765 0.000000709 0.000000000 3 1 0.000001398 -0.000000371 0.000000000 4 8 -0.000012185 -0.000019541 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019541 RMS 0.000009409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023016 RMS 0.000008785 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.69D-07 DEPred=-4.79D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 2.18D-03 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18282 R2 0.00029 0.18282 R3 0.00186 0.00182 0.55356 A1 0.00280 0.00279 -0.01769 0.12154 A2 -0.00134 -0.00133 0.00817 0.01911 0.15050 A3 -0.00146 -0.00145 0.00952 0.01935 -0.00961 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15026 D1 0.00000 0.04202 ITU= 0 1 1 1 0 Eigenvalues --- 0.04202 0.10098 0.15999 0.18253 0.18339 Eigenvalues --- 0.55462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98236 0.01764 Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.19D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.89454 -0.00002 -0.00002 -0.00003 -0.00004 2.89450 A1 1.94929 0.00000 0.00003 -0.00005 -0.00002 1.94926 A2 2.16694 0.00000 -0.00001 0.00003 0.00002 2.16696 A3 2.16696 0.00000 -0.00001 0.00002 0.00000 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-5.357782D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.686 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1565 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1576 -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 14 0 -0.457137 0.981010 0.730636 2 1 0 0.190977 -0.356782 0.730636 3 1 0 -1.939734 0.873107 0.730636 4 8 0 0.308608 2.307590 0.730636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460195 0.000000 4 O 1.531724 2.666967 2.666980 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] 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 14 0 0.000001 -0.441022 0.000000 2 1 0 -1.230105 -1.275636 0.000000 3 1 0 1.230090 -1.275659 0.000000 4 8 0 0.000001 1.090701 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001966 18.3043809 16.4835003 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Si 1S -0.03625 -0.06336 0.00000 -0.08156 0.04874 2 2S -0.18391 0.12972 0.00000 -0.01248 0.23244 3 2PX -0.10795 -0.00675 0.00000 0.09479 0.78362 4 2PY -0.01225 0.06741 0.00000 0.07105 0.06993 5 2PZ 0.00000 0.00000 0.99946 0.00000 0.00000 6 3S 0.57897 -0.19013 0.00000 -0.06855 0.01972 7 3PX 0.04839 -0.02381 0.00000 0.35876 0.04298 8 3PY -0.04031 0.16605 0.00000 0.02780 -0.10943 9 3PZ 0.00000 0.00000 -0.00607 0.00000 0.00000 10 4S 0.09575 -0.07241 0.00000 -0.01598 0.02302 11 4PX 0.00165 -0.00521 0.00000 -0.00089 0.07019 12 4PY -0.03496 0.00826 0.00000 0.00351 -0.00065 13 4PZ 0.00000 0.00000 -0.02740 0.00000 0.00000 14 5XX -0.01841 -0.03075 0.00000 -0.00171 0.01306 15 5YY 0.00740 0.04576 0.00000 0.00242 -0.01407 16 5ZZ -0.04936 -0.00479 0.00000 0.00460 -0.00213 17 5XY -0.01360 0.00247 0.00000 -0.10001 0.05320 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00847 0.00000 0.00000 20 2 H 1S 0.10389 -0.06987 0.00000 -0.26625 0.08764 21 2S 0.05543 -0.04514 0.00000 -0.33159 0.15747 22 3PX 0.00901 -0.00388 0.00000 -0.00807 0.00190 23 3PY 0.00578 -0.00172 0.00000 -0.00571 -0.00021 24 3PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 25 3 H 1S 0.17338 -0.09396 0.00000 0.22022 -0.00533 26 2S 0.14379 -0.06836 0.00000 0.29583 -0.07612 27 3PX -0.01083 0.00468 0.00000 -0.00517 -0.00199 28 3PY 0.00720 -0.00240 0.00000 0.00406 0.00077 29 3PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 30 4 O 1S -0.07042 -0.14257 0.00000 -0.02699 0.00797 31 2S 0.17623 0.46789 0.00000 -0.00434 0.03508 32 2PX -0.00749 -0.01437 0.00000 -0.07488 0.27393 33 2PY -0.20109 0.04892 0.00000 0.00611 0.12559 34 2PZ 0.00000 0.00000 -0.06380 0.00000 0.00000 35 3S 0.09173 0.48836 0.00000 -0.00167 0.08601 36 3PX -0.00832 -0.00872 0.00000 -0.07502 0.19170 37 3PY -0.09183 0.05269 0.00000 0.00332 0.06604 38 3PZ 0.00000 0.00000 -0.04530 0.00000 0.00000 39 4XX -0.00273 -0.00636 0.00000 0.00038 -0.00149 40 4YY 0.02401 0.00194 0.00000 -0.00097 -0.00729 41 4ZZ -0.00093 -0.00351 0.00000 0.00028 -0.00125 42 4XY -0.00036 0.00102 0.00000 -0.00163 -0.01336 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00356 0.00000 0.00000 6 7 8 9 10 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Si 1S -0.14612 0.00000 0.89836 -0.43315 -0.07482 2 2S -0.11752 0.00000 0.04220 0.80371 -0.54729 3 2PX -0.41450 0.00000 -0.28648 -0.33550 -0.07026 4 2PY -0.01347 0.00000 0.04181 0.31064 0.36865 5 2PZ 0.00000 -0.00541 0.00000 0.00000 0.00000 6 3S -0.00321 0.00000 -0.05655 -0.05061 -0.13576 7 3PX 0.17192 0.00000 0.07431 0.02330 -0.00599 8 3PY 0.08531 0.00000 -0.09345 -0.16861 -0.29556 9 3PZ 0.00000 0.30995 0.00000 0.00000 0.00000 10 4S -0.01850 0.00000 0.01985 0.01139 0.06324 11 4PX 0.15680 0.00000 0.02363 0.00687 0.00009 12 4PY -0.00020 0.00000 0.00162 0.00564 0.00320 13 4PZ 0.00000 0.15371 0.00000 0.00000 0.00000 14 5XX -0.01256 0.00000 0.02342 0.01580 0.05871 15 5YY 0.00955 0.00000 -0.00089 -0.03877 -0.02491 16 5ZZ -0.00115 0.00000 0.01207 -0.00250 0.02201 17 5XY 0.07050 0.00000 -0.00574 -0.00530 0.00087 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.06568 0.00000 0.00000 0.00000 20 2 H 1S -0.03755 0.00000 -0.01286 0.01792 0.09137 21 2S 0.07535 0.00000 -0.00644 0.02248 0.09638 22 3PX -0.00335 0.00000 -0.00032 0.00074 0.00328 23 3PY -0.00311 0.00000 -0.00145 -0.00142 -0.00069 24 3PZ 0.00000 0.00304 0.00000 0.00000 0.00000 25 3 H 1S -0.02295 0.00000 0.06776 0.05749 0.08689 26 2S -0.13514 0.00000 0.06550 0.06708 0.09128 27 3PX -0.00063 0.00000 -0.00217 -0.00164 -0.00309 28 3PY 0.00281 0.00000 0.00095 -0.00049 -0.00080 29 3PZ 0.00000 0.00304 0.00000 0.00000 0.00000 30 4 O 1S 0.09703 0.00000 0.05948 -0.14102 0.16698 31 2S -0.01252 0.00000 0.03658 -0.03299 0.05099 32 2PX 0.52642 0.00000 0.06203 0.00955 -0.00068 33 2PY -0.09565 0.00000 0.12625 0.24052 0.38775 34 2PZ 0.00000 0.53431 0.00000 0.00000 0.00000 35 3S -0.05358 0.00000 0.08870 0.06488 0.20945 36 3PX 0.36216 0.00000 0.03926 0.00521 -0.00014 37 3PY -0.04907 0.00000 0.06488 0.12356 0.19746 38 3PZ 0.00000 0.37149 0.00000 0.00000 0.00000 39 4XX 0.00010 0.00000 -0.00169 0.00007 -0.00424 40 4YY 0.00515 0.00000 -0.00856 -0.01481 -0.02683 41 4ZZ -0.00001 0.00000 -0.00149 -0.00024 -0.00403 42 4XY -0.02726 0.00000 -0.00403 -0.00084 0.00011 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 -0.03097 0.00000 0.00000 0.00000 11 12 13 14 15 Eigenvalues -- 1.00000 1.00000 0.00000 0.00000 0.00000 1 1 Si 1S -0.07499 -0.16480 -0.01319 -0.01633 -0.01022 2 2S 0.20652 0.13224 0.06996 0.21113 -0.13013 3 2PX 0.02587 -0.08103 -0.05151 -0.01295 0.08706 4 2PY 0.17241 -0.85969 -0.06411 -0.13865 0.03901 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.05266 -0.08455 -0.97661 -1.05499 -0.19126 7 3PX -0.01460 0.03443 0.26633 -0.07055 -0.38466 8 3PY 0.05593 -0.11952 0.62797 1.48909 -0.75196 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00981 0.00174 2.39018 0.56987 0.92298 11 4PX 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0.15545 22 3PX -0.00003 0.00025 0.00000 0.00000 0.00000 23 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 25 3 H 1S -0.00041 0.01405 0.00000 0.00000 -0.00003 26 2S -0.00127 0.01382 0.00000 0.00000 -0.00407 27 3PX -0.00003 0.00025 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00046 0.00000 0.00000 0.00000 0.00000 32 2PX 0.00000 0.01556 0.00000 0.00000 0.00000 33 2PY -0.00125 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 35 3S -0.00013 0.00000 0.00000 0.00000 0.00005 36 3PX 0.00000 0.02844 0.00000 0.00000 -0.00047 37 3PY -0.00604 0.00000 0.00000 0.00000 -0.00050 38 3PZ 0.00000 0.00000 0.00000 0.01620 0.00000 39 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00036 0.00000 0.00000 0.00000 0.00000 41 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XY 0.00000 0.00146 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00123 0.00000 21 22 23 24 25 21 2S 0.31310 22 3PX 0.00000 0.00038 23 3PY 0.00000 0.00000 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00002 25 3 H 1S -0.00407 0.00000 0.00000 0.00000 0.20968 26 2S -0.03492 -0.00001 0.00000 0.00000 0.15545 27 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00002 0.00000 0.00000 0.00000 0.00000 32 2PX -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 0.00005 36 3PX -0.01107 0.00000 0.00002 0.00000 -0.00047 37 3PY -0.00521 0.00000 0.00004 0.00000 -0.00050 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00016 0.00000 0.00000 0.00000 0.00000 41 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 42 4XY -0.00015 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.31310 27 3PX 0.00000 0.00038 28 3PY 0.00000 0.00000 0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00002 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 2.07862 31 2S -0.00002 0.00000 0.00000 0.00000 -0.04329 32 2PX -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 -0.03889 36 3PX -0.01106 0.00000 0.00002 0.00000 0.00000 37 3PY -0.00521 0.00000 0.00004 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 -0.00041 40 4YY -0.00016 0.00000 0.00000 0.00000 -0.00058 41 4ZZ -0.00001 0.00000 0.00000 0.00000 -0.00046 42 4XY -0.00015 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.52746 32 2PX 0.00000 0.73181 33 2PY 0.00000 0.00000 0.65634 34 2PZ 0.00000 0.00000 0.00000 0.57912 35 3S 0.42026 0.00000 0.00000 0.00000 0.68815 36 3PX 0.00000 0.25496 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.16740 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.20200 0.00000 39 4XX -0.00409 0.00000 0.00000 0.00000 -0.00608 40 4YY 0.00278 0.00000 0.00000 0.00000 -0.01013 41 4ZZ -0.00219 0.00000 0.00000 0.00000 -0.00367 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PX 0.35431 37 3PY 0.00000 0.17154 38 3PZ 0.00000 0.00000 0.28012 39 4XX 0.00000 0.00000 0.00000 0.00023 40 4YY 0.00000 0.00000 0.00000 0.00008 0.00384 41 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00010 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 4ZZ 0.00016 42 4XY 0.00000 0.00191 43 4XZ 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00194 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99088 3 2PX 1.98874 4 2PY 1.98939 5 2PZ 1.98572 6 3S 1.07786 7 3PX 0.67529 8 3PY 0.62580 9 3PZ 0.35750 10 4S 0.18388 11 4PX 0.12212 12 4PY 0.01199 13 4PZ 0.16738 14 5XX -0.00297 15 5YY 0.02929 16 5ZZ -0.05673 17 5XY 0.13824 18 5XZ 0.00000 19 5YZ 0.03544 20 2 H 1S 0.50498 21 2S 0.57894 22 3PX 0.00384 23 3PY 0.00177 24 3PZ 0.00027 25 3 H 1S 0.50498 26 2S 0.57894 27 3PX 0.00384 28 3PY 0.00177 29 3PZ 0.00027 30 4 O 1S 1.99286 31 2S 0.93149 32 2PX 1.02910 33 2PY 0.95785 34 2PZ 0.83105 35 3S 0.95745 36 3PX 0.69935 37 3PY 0.47217 38 3PZ 0.61564 39 4XX -0.00992 40 4YY 0.01778 41 4ZZ -0.00536 42 4XY 0.00567 43 4XZ 0.00000 44 4YZ 0.00673 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097384 0.316990 0.316988 0.587190 2 H 0.316990 0.834242 -0.043132 -0.018304 3 H 0.316988 -0.043132 0.834243 -0.018303 4 O 0.587190 -0.018304 -0.018303 7.951271 Mulliken charges: 1 1 Si 0.681448 2 H -0.089796 3 H -0.089796 4 O -0.501855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 4 O -0.501855 Electronic spatial extent (au): = 108.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4340 Z= 0.0000 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0712 YY= -21.4806 ZZ= -16.8491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0625 YY= -2.3470 ZZ= 2.2845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8468 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5991 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6039 YYYY= -97.3467 ZZZZ= -18.8625 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5132 XXZZ= -10.1591 YYZZ= -18.6251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205091228838D+01 E-N=-9.737340547590D+02 KE= 3.642252400759D+02 Symmetry A' KE= 3.361721986586D+02 Symmetry A" KE= 2.805304141730D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.174504 92.107198 2 O -19.123196 29.033455 3 O -5.326293 13.112941 4 O -3.689234 12.150944 5 O -3.682204 12.148800 6 O -3.681783 12.133841 7 O -0.924655 2.864783 8 O -0.526995 1.362512 9 O -0.396972 0.995982 10 O -0.353459 2.360036 11 O -0.317733 1.875577 12 O -0.284975 1.966552 13 V -0.077280 1.358139 14 V 0.002483 1.238016 15 V 0.060767 0.730857 16 V 0.136567 0.873972 17 V 0.145031 1.229934 18 V 0.215923 1.777193 19 V 0.234216 1.511902 20 V 0.365280 2.199754 21 V 0.539030 1.546781 22 V 0.615793 2.035998 23 V 0.634679 1.550834 24 V 0.649513 1.536768 25 V 0.839159 2.299562 26 V 0.961223 2.496497 27 V 1.006270 3.311983 28 V 1.017039 3.404179 29 V 1.125779 4.009120 30 V 1.154494 2.691717 31 V 1.214256 2.177357 32 V 1.827950 2.803071 33 V 1.836336 2.820564 34 V 1.900759 2.830791 35 V 2.008964 3.054450 36 V 2.078288 2.920787 37 V 2.103570 3.056306 38 V 2.188699 3.246559 39 V 2.192690 3.130483 40 V 2.510382 4.305395 41 V 2.724151 4.463094 42 V 2.771038 3.947746 43 V 2.996503 7.677733 44 V 3.609143 9.845097 Total kinetic energy from orbitals= 3.642252400759D+02 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RB3LYP|6-31G(d,p)|H2O1Si1|HC2616|1 6-Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nob)||Title Card Required||0,1|Si,-0.457136788 7,0.9810101727,0.73063611|H,0.1909773905,-0.3567817289,0.73063611|H,-1 .9397343705,0.8731070049,0.73063611|O,0.3086076887,2.3075895813,0.7306 3611||Version=EM64W-G09RevD.01|State=1-A'|HF=-365.900014|RMSD=2.849e-0 09|RMSF=9.409e-006|Dipole=-0.6754141,-1.1700778,0.|Quadrupole=-0.40124 92,-1.2972164,1.6984656,-0.7755913,0.,0.|PG=CS [SG(H2O1Si1)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 10:20:50 2017. 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=1,22=-1,28=1,31=4/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc2616\WORK\LAbs\Modelling Lab 2\1styearlab\HChauhan_H2SiO_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,-0.4571367887,0.9810101727,0.73063611 H,0,0.1909773905,-0.3567817289,0.73063611 H,0,-1.9397343705,0.8731070049,0.73063611 O,0,0.3086076887,2.3075895813,0.73063611 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4865 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5317 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.686 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.1565 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.1576 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 14 0 -0.457137 0.981010 0.730636 2 1 0 0.190977 -0.356782 0.730636 3 1 0 -1.939734 0.873107 0.730636 4 8 0 0.308608 2.307590 0.730636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460195 0.000000 4 O 1.531724 2.666967 2.666980 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] 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 14 0 0.000001 -0.441022 0.000000 2 1 0 -1.230105 -1.275636 0.000000 3 1 0 1.230090 -1.275659 0.000000 4 8 0 0.000001 1.090701 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001966 18.3043809 16.4835003 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0509122884 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= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hc2616\WORK\LAbs\Modelling Lab 2\1styearlab\HChauhan_H2SiO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') 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=1385229. 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) = -365.900014028 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 44 NBasis= 44 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 44 NOA= 12 NOB= 12 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=1358728. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.56D-15 6.67D-09 XBig12= 3.92D+01 4.81D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.56D-15 6.67D-09 XBig12= 1.08D+01 1.14D+00. 12 vectors produced by pass 2 Test12= 2.56D-15 6.67D-09 XBig12= 1.64D-01 1.96D-01. 12 vectors produced by pass 3 Test12= 2.56D-15 6.67D-09 XBig12= 1.47D-03 1.70D-02. 12 vectors produced by pass 4 Test12= 2.56D-15 6.67D-09 XBig12= 2.30D-06 5.47D-04. 7 vectors produced by pass 5 Test12= 2.56D-15 6.67D-09 XBig12= 2.46D-09 1.55D-05. 3 vectors produced by pass 6 Test12= 2.56D-15 6.67D-09 XBig12= 1.08D-12 3.63D-07. 1 vectors produced by pass 7 Test12= 2.56D-15 6.67D-09 XBig12= 1.16D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 71 with 12 vectors. Isotropic polarizability for W= 0.000000 22.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') 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'. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Si 1S 0.17018 0.04513 -0.62619 0.00000 0.22124 2 2S -0.49423 0.07102 0.57949 0.00000 -0.28240 3 2PX -0.34272 -0.08477 0.23743 0.00000 0.84062 4 2PY -0.17484 -0.09723 -0.01172 0.00000 -0.12811 5 2PZ 0.00000 0.00000 0.00000 -0.27550 0.00000 6 3S -0.18795 0.05327 0.09309 0.00000 -0.12405 7 3PX 0.00456 0.01210 0.00263 0.00000 -0.02455 8 3PY 0.04834 -0.41266 0.05997 0.00000 -0.03276 9 3PZ 0.00000 0.00000 0.00000 0.30004 0.00000 10 4S -0.02966 0.09980 -0.02222 0.00000 -0.00339 11 4PX 0.01558 0.00874 -0.00778 0.00000 -0.04986 12 4PY 0.00747 -0.00118 -0.00355 0.00000 0.00624 13 4PZ 0.00000 0.00000 0.00000 0.15540 0.00000 14 5XX -0.00093 0.06091 -0.03287 0.00000 0.01478 15 5YY 0.03760 -0.04924 0.00962 0.00000 0.00366 16 5ZZ 0.00915 0.00474 -0.02878 0.00000 0.01488 17 5XY 0.00674 0.00245 -0.00391 0.00000 -0.02199 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.06553 0.00000 20 2 H 1S -0.03741 0.14874 -0.00578 0.00000 -0.00846 21 2S -0.01020 0.14643 -0.00616 0.00000 -0.03396 22 3PX -0.00234 0.00689 0.00056 0.00000 -0.00089 23 3PY -0.00164 0.00108 0.00075 0.00000 -0.00018 24 3PZ 0.00000 0.00000 0.00000 0.00312 0.00000 25 3 H 1S -0.03656 0.15637 -0.00314 0.00000 -0.01075 26 2S -0.02845 0.14418 0.00613 0.00000 0.02790 27 3PX 0.00227 -0.00724 -0.00068 0.00000 0.00136 28 3PY -0.00116 0.00153 0.00059 0.00000 -0.00178 29 3PZ 0.00000 0.00000 0.00000 0.00312 0.00000 30 4 O 1S 0.05672 0.05933 0.06781 0.00000 0.28353 31 2S 0.36221 -0.00179 0.29281 0.00000 0.01579 32 2PX 0.04521 0.02685 -0.02144 0.00000 -0.15083 33 2PY 0.11153 0.41147 -0.00392 0.00000 0.08124 34 2PZ 0.00000 0.00000 0.00000 0.53166 0.00000 35 3S 0.40986 0.16932 0.28641 0.00000 0.04743 36 3PX 0.03161 0.01824 -0.01525 0.00000 -0.10500 37 3PY 0.07421 0.20570 0.01723 0.00000 0.03967 38 3PZ 0.00000 0.00000 0.00000 0.36990 0.00000 39 4XX -0.00635 -0.00300 -0.00548 0.00000 -0.00241 40 4YY -0.00600 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0.01165 0.00000 -0.00008 41 4ZZ 0.00021 0.00000 0.00053 0.00000 -0.00005 42 4XY 0.00000 0.00203 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00311 0.00000 11 12 13 14 15 11 4PX 0.06098 12 4PY 0.00000 0.00300 13 4PZ 0.00000 0.00000 0.04876 14 5XX 0.00000 0.00000 0.00000 0.01234 15 5YY 0.00000 0.00000 0.00000 -0.00271 0.00939 16 5ZZ 0.00000 0.00000 0.00000 0.00179 -0.00069 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00067 0.00197 0.00000 0.00411 -0.00222 21 2S -0.02526 0.00222 0.00000 0.00661 -0.00472 22 3PX -0.00001 0.00004 0.00000 0.00007 -0.00009 23 3PY 0.00006 -0.00003 0.00000 -0.00005 0.00000 24 3PZ 0.00000 0.00000 0.00010 0.00000 0.00000 25 3 H 1S -0.00067 0.00197 0.00000 0.00411 -0.00222 26 2S -0.02526 0.00222 0.00000 0.00661 -0.00472 27 3PX -0.00001 0.00004 0.00000 0.00007 -0.00009 28 3PY 0.00006 -0.00003 0.00000 -0.00005 0.00000 29 3PZ 0.00000 0.00000 0.00010 0.00000 0.00000 30 4 O 1S 0.00000 -0.00006 0.00000 0.00000 -0.00097 31 2S 0.00000 -0.00080 0.00000 -0.00063 0.01328 32 2PX 0.01750 0.00000 0.00000 0.00000 0.00000 33 2PY 0.00000 -0.00046 0.00000 -0.00235 0.01298 34 2PZ 0.00000 0.00000 0.01404 0.00000 0.00000 35 3S 0.00000 0.00465 0.00000 0.00118 0.01089 36 3PX 0.05513 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 -0.00006 0.00000 -0.01147 0.00966 38 3PZ 0.00000 0.00000 0.04462 0.00000 0.00000 39 4XX 0.00000 0.00001 0.00000 0.00000 -0.00007 40 4YY 0.00000 -0.00080 0.00000 -0.00055 0.00174 41 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 42 4XY 0.00066 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00060 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00634 17 5XY 0.00000 0.03645 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00877 20 2 H 1S -0.00041 0.01405 0.00000 0.00000 0.20968 21 2S -0.00127 0.01382 0.00000 0.00000 0.15545 22 3PX -0.00003 0.00025 0.00000 0.00000 0.00000 23 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 25 3 H 1S -0.00041 0.01405 0.00000 0.00000 -0.00003 26 2S -0.00127 0.01382 0.00000 0.00000 -0.00407 27 3PX -0.00003 0.00025 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00046 0.00000 0.00000 0.00000 0.00000 32 2PX 0.00000 0.01556 0.00000 0.00000 0.00000 33 2PY -0.00125 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 35 3S -0.00013 0.00000 0.00000 0.00000 0.00005 36 3PX 0.00000 0.02844 0.00000 0.00000 -0.00047 37 3PY -0.00604 0.00000 0.00000 0.00000 -0.00050 38 3PZ 0.00000 0.00000 0.00000 0.01620 0.00000 39 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00036 0.00000 0.00000 0.00000 0.00000 41 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XY 0.00000 0.00146 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00123 0.00000 21 22 23 24 25 21 2S 0.31310 22 3PX 0.00000 0.00038 23 3PY 0.00000 0.00000 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00002 25 3 H 1S -0.00407 0.00000 0.00000 0.00000 0.20968 26 2S -0.03492 -0.00001 0.00000 0.00000 0.15545 27 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00002 0.00000 0.00000 0.00000 0.00000 32 2PX -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 0.00005 36 3PX -0.01107 0.00000 0.00002 0.00000 -0.00047 37 3PY -0.00521 0.00000 0.00004 0.00000 -0.00050 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00016 0.00000 0.00000 0.00000 0.00000 41 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 42 4XY -0.00015 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.31310 27 3PX 0.00000 0.00038 28 3PY 0.00000 0.00000 0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00002 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 2.07862 31 2S -0.00002 0.00000 0.00000 0.00000 -0.04329 32 2PX -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 -0.03889 36 3PX -0.01106 0.00000 0.00002 0.00000 0.00000 37 3PY -0.00521 0.00000 0.00004 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 -0.00041 40 4YY -0.00016 0.00000 0.00000 0.00000 -0.00058 41 4ZZ -0.00001 0.00000 0.00000 0.00000 -0.00046 42 4XY -0.00015 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.52746 32 2PX 0.00000 0.73181 33 2PY 0.00000 0.00000 0.65634 34 2PZ 0.00000 0.00000 0.00000 0.57912 35 3S 0.42026 0.00000 0.00000 0.00000 0.68815 36 3PX 0.00000 0.25496 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.16740 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.20200 0.00000 39 4XX -0.00409 0.00000 0.00000 0.00000 -0.00608 40 4YY 0.00278 0.00000 0.00000 0.00000 -0.01013 41 4ZZ -0.00219 0.00000 0.00000 0.00000 -0.00367 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PX 0.35431 37 3PY 0.00000 0.17154 38 3PZ 0.00000 0.00000 0.28012 39 4XX 0.00000 0.00000 0.00000 0.00023 40 4YY 0.00000 0.00000 0.00000 0.00008 0.00384 41 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00010 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 4ZZ 0.00016 42 4XY 0.00000 0.00191 43 4XZ 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00194 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99088 3 2PX 1.98874 4 2PY 1.98939 5 2PZ 1.98572 6 3S 1.07786 7 3PX 0.67529 8 3PY 0.62580 9 3PZ 0.35750 10 4S 0.18388 11 4PX 0.12212 12 4PY 0.01199 13 4PZ 0.16738 14 5XX -0.00297 15 5YY 0.02929 16 5ZZ -0.05673 17 5XY 0.13824 18 5XZ 0.00000 19 5YZ 0.03544 20 2 H 1S 0.50498 21 2S 0.57894 22 3PX 0.00384 23 3PY 0.00177 24 3PZ 0.00027 25 3 H 1S 0.50498 26 2S 0.57894 27 3PX 0.00384 28 3PY 0.00177 29 3PZ 0.00027 30 4 O 1S 1.99286 31 2S 0.93149 32 2PX 1.02910 33 2PY 0.95785 34 2PZ 0.83105 35 3S 0.95745 36 3PX 0.69935 37 3PY 0.47217 38 3PZ 0.61564 39 4XX -0.00992 40 4YY 0.01778 41 4ZZ -0.00536 42 4XY 0.00567 43 4XZ 0.00000 44 4YZ 0.00673 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097384 0.316990 0.316988 0.587190 2 H 0.316990 0.834242 -0.043132 -0.018304 3 H 0.316988 -0.043132 0.834243 -0.018303 4 O 0.587190 -0.018304 -0.018303 7.951271 Mulliken charges: 1 1 Si 0.681448 2 H -0.089796 3 H -0.089796 4 O -0.501855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 4 O -0.501855 APT charges: 1 1 Si 1.061118 2 H -0.220137 3 H -0.220138 4 O -0.620843 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.620843 4 O -0.620843 Electronic spatial extent (au): = 108.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4340 Z= 0.0000 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0712 YY= -21.4806 ZZ= -16.8491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0625 YY= -2.3470 ZZ= 2.2845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8468 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5991 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6039 YYYY= -97.3467 ZZZZ= -18.8625 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5132 XXZZ= -10.1591 YYZZ= -18.6251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205091228838D+01 E-N=-9.737340550555D+02 KE= 3.642252401975D+02 Symmetry A' KE= 3.361721987216D+02 Symmetry A" KE= 2.805304147583D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.174504 92.107198 2 O -19.123196 29.033455 3 O -5.326293 13.112941 4 O -3.689234 12.150944 5 O -3.682204 12.148800 6 O -3.681783 12.133841 7 O -0.924655 2.864783 8 O -0.526995 1.362512 9 O -0.396972 0.995982 10 O -0.353459 2.360036 11 O -0.317733 1.875577 12 O -0.284975 1.966552 13 V -0.077280 1.358139 14 V 0.002483 1.238016 15 V 0.060767 0.730857 16 V 0.136567 0.873972 17 V 0.145031 1.229934 18 V 0.215923 1.777193 19 V 0.234216 1.511902 20 V 0.365280 2.199754 21 V 0.539030 1.546781 22 V 0.615793 2.035998 23 V 0.634679 1.550834 24 V 0.649513 1.536768 25 V 0.839159 2.299562 26 V 0.961223 2.496497 27 V 1.006270 3.311983 28 V 1.017039 3.404179 29 V 1.125779 4.009120 30 V 1.154494 2.691717 31 V 1.214256 2.177357 32 V 1.827950 2.803071 33 V 1.836336 2.820564 34 V 1.900759 2.830791 35 V 2.008964 3.054450 36 V 2.078288 2.920787 37 V 2.103570 3.056306 38 V 2.188699 3.246559 39 V 2.192690 3.130483 40 V 2.510382 4.305395 41 V 2.724151 4.463094 42 V 2.771038 3.947746 43 V 2.996503 7.677733 44 V 3.609143 9.845097 Total kinetic energy from orbitals= 3.642252401975D+02 Exact polarizability: 23.281 0.000 28.112 0.000 0.000 16.820 Approx polarizability: 29.775 0.000 52.146 0.000 0.000 22.526 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 --- -10.0974 -4.3827 -0.0042 -0.0036 -0.0027 5.9137 Low frequencies --- 698.6269 712.0964 1037.9816 Diagonal vibrational polarizability: 4.2373000 2.8286505 3.2316338 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 -- 698.6269 712.0964 1037.9816 Red. masses -- 1.2085 1.2622 1.0733 Frc consts -- 0.3475 0.3771 0.6813 IR Inten -- 58.6111 61.2043 55.3456 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.08 0.07 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.70 -0.34 0.62 0.00 -0.39 0.59 0.00 3 1 0.00 0.00 -0.70 -0.34 -0.62 0.00 0.39 0.59 0.00 4 8 0.00 0.00 -0.05 -0.09 0.00 0.00 0.00 -0.07 0.00 4 5 6 A' A' A' Frequencies -- 1219.2337 2230.7242 2247.7332 Red. masses -- 10.3848 1.0333 1.0568 Frc consts -- 9.0954 3.0295 3.1457 IR Inten -- 64.9588 49.9752 185.7008 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.37 0.00 0.00 -0.03 0.00 -0.04 0.00 0.00 2 1 0.44 -0.21 0.00 0.59 0.39 0.00 0.59 0.39 0.00 3 1 -0.44 -0.21 0.00 -0.59 0.39 0.00 0.59 -0.39 0.00 4 8 0.00 -0.62 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 14 and mass 27.97693 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: 45.98749 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.89161 98.59613 109.48774 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) 7.95235 0.87847 0.79108 Rotational constants (GHZ): 165.70020 18.30438 16.48350 Zero-point vibrational energy 48726.3 (Joules/Mol) 11.64586 (Kcal/Mol) Vibrational temperatures: 1005.17 1024.55 1493.42 1754.20 3209.51 (Kelvin) 3233.98 Zero-point correction= 0.018559 (Hartree/Particle) Thermal correction to Energy= 0.021660 Thermal correction to Enthalpy= 0.022604 Thermal correction to Gibbs Free Energy= -0.004727 Sum of electronic and zero-point Energies= -365.881455 Sum of electronic and thermal Energies= -365.878354 Sum of electronic and thermal Enthalpies= -365.877410 Sum of electronic and thermal Free Energies= -365.904741 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.592 8.139 57.525 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.403 Rotational 0.889 2.981 19.403 Vibrational 11.815 2.178 0.719 Q Log10(Q) Ln(Q) Total Bot 0.149444D+03 2.174479 5.006923 Total V=0 0.513975D+11 10.710942 24.662855 Vib (Bot) 0.314094D-08 -8.502941 -19.578745 Vib (V=0) 0.108024D+01 0.033522 0.077188 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122579D+08 7.088415 16.321678 Rotational 0.388155D+04 3.589005 8.263990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000012548 0.000019197 0.000000000 2 1 -0.000001765 0.000000712 0.000000000 3 1 0.000001400 -0.000000370 0.000000000 4 8 -0.000012184 -0.000019539 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019539 RMS 0.000009407 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023013 RMS 0.000008784 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 0.18456 R2 0.00100 0.18456 R3 0.00401 0.00401 0.57161 A1 0.00347 0.00347 -0.01058 0.07093 A2 -0.00133 -0.00213 0.00529 -0.03547 0.07740 A3 -0.00213 -0.00133 0.00529 -0.03547 -0.04194 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.07740 D1 0.00000 0.04160 ITU= 0 Eigenvalues --- 0.04160 0.10556 0.11933 0.18357 0.18595 Eigenvalues --- 0.57205 Angle between quadratic step and forces= 27.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.89454 -0.00002 0.00000 -0.00004 -0.00004 2.89450 A1 1.94929 0.00000 0.00000 -0.00002 -0.00002 1.94927 A2 2.16694 0.00000 0.00000 0.00002 0.00002 2.16696 A3 2.16696 0.00000 0.00000 0.00000 0.00000 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-5.109746D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.686 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1565 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1576 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RB3LYP|6-31G(d,p)|H2O1Si1|HC2616|1 6-Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|Si,-0.4571367887,0.9810101727 ,0.73063611|H,0.1909773905,-0.3567817289,0.73063611|H,-1.9397343705,0. 8731070049,0.73063611|O,0.3086076887,2.3075895813,0.73063611||Version= EM64W-G09RevD.01|State=1-A'|HF=-365.900014|RMSD=5.737e-010|RMSF=9.407e -006|ZeroPoint=0.0185589|Thermal=0.0216602|Dipole=-0.6754141,-1.170078 ,0.|DipoleDeriv=1.2271367,-0.1033599,0.,-0.1033604,1.1077459,0.,0.,0., 0.8484711,-0.2534126,0.0149523,0.,0.065791,-0.2834529,0.,0.,0.,-0.1235 469,-0.3109081,0.0325831,0.,-0.0182575,-0.225959,0.,0.,0.,-0.1235457,- 0.6628159,0.0558245,0.,0.0558269,-0.598334,0.,0.,0.,-0.6013786|Polar=2 4.4884527,2.0916554,26.9044914,0.,0.,16.8203762|PG=CS [SG(H2O1Si1)]|NI mag=0||0.41802394,0.16819428,0.61231535,0.,0.,0.07349890,-0.06547547,0 .05992810,0.,0.05892257,0.06009583,-0.14855327,0.,-0.06257094,0.153417 01,0.,0.,-0.02378068,0.,0.,0.00769389,-0.17975372,-0.00591209,0.,-0.00 311587,-0.00024473,0.,0.18397786,-0.00608015,-0.03427554,0.,0.01207697 ,0.00371852,0.,0.00966194,0.02836167,0.,0.,-0.02378046,0.,0.,0.0076977 8,0.,0.,0.00769389,-0.17279475,-0.22221029,0.,0.00966877,0.00271985,0. ,-0.00110827,-0.01565875,0.,0.16423425,-0.22220996,-0.42948653,0.,-0.0 0943413,-0.00858225,0.,-0.00350511,0.00219535,0.,0.23514919,0.43587343 ,0.,0.,-0.02593775,0.,0.,0.00838901,0.,0.,0.00838879,0.,0.,0.00915995| |-0.00001255,-0.00001920,0.,0.00000176,-0.00000071,0.,-0.00000140,0.00 000037,0.,0.00001218,0.00001954,0.|||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 10:20:59 2017.