Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4916. 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 22-Feb-2016 ****************************************** %chk=H:\1styearlab\jht_NH3_optimisation.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; ---------------- NH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.13 H 0. -1.22565 0.30333 H -1.06145 0.61283 0.30333 H 1.06145 0.61283 0.30333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 7 0 0.000000 0.000000 -0.130000 2 1 0 0.000000 -1.225652 0.303333 3 1 0 -1.061446 0.612826 0.303333 4 1 0 1.061446 0.612826 0.303333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.122891 0.000000 4 H 1.300000 2.122891 2.122891 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.130000 2 1 0 0.000000 1.225652 -0.303333 3 1 0 -1.061446 -0.612826 -0.303333 4 1 0 1.061446 -0.612826 -0.303333 --------------------------------------------------------------------- Rotational constants (GHZ): 184.5870003 184.5870003 111.2696327 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2960636629 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.89D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.4439718831 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S 0.11821 0.98709 0.00000 -0.11691 -0.17921 2 2S 0.12481 -0.00353 0.00000 -0.00370 0.45735 3 2PX 0.00000 0.00000 0.44473 0.00000 0.00000 4 2PY 0.40154 -0.05019 0.00000 0.14901 -0.10876 5 2PZ -0.13594 0.07806 0.00000 0.50539 0.15452 6 3S 0.09498 -0.01403 0.00000 0.16091 0.57759 7 3PX 0.00000 0.00000 0.25080 0.00000 0.00000 8 3PY 0.22645 -0.02830 0.00000 0.08403 -0.06134 9 3PZ -0.10129 0.06091 0.00000 0.39172 0.13461 10 4XX -0.01191 -0.00627 0.00000 -0.00318 -0.00019 11 4YY 0.00807 -0.00877 0.00000 0.00423 -0.00560 12 4ZZ 0.00041 -0.00983 0.00000 -0.02201 -0.02411 13 4XY 0.00000 0.00000 -0.01277 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02306 0.00000 0.00000 15 4YZ -0.02082 0.00260 0.00000 -0.00773 0.00564 16 2 H 1S 0.28761 -0.05327 0.00000 -0.02159 -0.01175 17 2S 0.27849 -0.05172 0.00000 -0.04148 -0.09225 18 3PX 0.00000 0.00000 0.00780 0.00000 0.00000 19 3PY -0.01717 0.00350 0.00000 0.00311 -0.00627 20 3PZ 0.00452 0.00027 0.00000 0.01074 0.00670 21 3 H 1S -0.06632 -0.00904 -0.22632 -0.15293 0.08412 22 2S -0.08168 -0.00670 -0.23031 -0.17514 0.00531 23 3PX -0.00380 -0.00069 -0.00804 -0.00963 0.01049 24 3PY 0.00484 -0.00128 -0.00915 -0.00295 0.00415 25 3PZ -0.00362 0.00129 -0.00520 0.00772 0.00890 26 4 H 1S -0.06632 -0.00904 0.22632 -0.15293 0.08412 27 2S -0.08168 -0.00670 0.23031 -0.17514 0.00531 28 3PX 0.00380 0.00069 -0.00804 0.00963 -0.01049 29 3PY 0.00484 -0.00128 0.00915 -0.00295 0.00415 30 3PZ -0.00362 0.00129 0.00520 0.00772 0.00890 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.03686 -0.00132 0.02744 -0.04854 0.02270 2 2S -0.09928 -0.09346 0.01727 0.10652 0.07154 3 2PX -0.21166 -0.07738 -0.15859 -0.07129 -0.32180 4 2PY 0.12124 -0.26522 -0.06068 -0.04463 -0.01126 5 2PZ -0.32091 0.01266 0.08506 0.22132 0.13117 6 3S 0.29584 0.18782 -0.21683 0.35072 -0.23262 7 3PX 1.07178 0.18459 0.93388 0.43686 1.25203 8 3PY 0.02848 -0.13280 -0.06457 0.11825 -0.03494 9 3PZ 0.25016 0.00341 -0.01998 -0.33751 -0.08671 10 4XX -0.12085 -0.22566 0.05213 -0.03855 0.11394 11 4YY 0.02011 0.25465 -0.01023 -0.02755 -0.04473 12 4ZZ -0.20128 -0.32825 0.13369 -0.19382 0.16760 13 4XY -0.05421 0.28496 -0.10437 -0.34788 -0.36182 14 4XZ -0.17159 0.05289 -0.18703 0.17808 -0.37250 15 4YZ 0.00522 -0.24399 -0.03181 0.08696 0.02301 16 2 H 1S -0.08401 0.24809 0.13136 -0.23637 0.02484 17 2S -0.19018 0.05790 0.08470 0.01128 0.11900 18 3PX -0.46244 0.15184 0.02438 0.19905 0.00767 19 3PY -0.02528 0.00377 0.00308 -0.01336 0.02846 20 3PZ -0.21108 0.57434 0.13417 -0.13329 0.02337 21 3 H 1S -0.37012 -0.03864 -0.34129 -0.15288 1.00373 22 2S 1.01009 0.04821 1.15064 0.36802 -0.13888 23 3PX 0.03707 0.04797 0.19569 0.22686 0.27531 24 3PY 0.25150 -0.13454 0.29144 -0.31240 0.22767 25 3PZ 0.36774 0.15936 -0.22237 0.44808 0.02364 26 4 H 1S -0.52113 -0.10263 0.65657 0.27151 -0.53397 27 2S -0.24479 -0.01766 -1.35019 -0.78153 -0.24941 28 3PX 0.00031 0.04015 0.23235 0.25001 0.29494 29 3PY -0.29283 -0.04971 -0.27214 0.25498 -0.17246 30 3PZ -0.24309 -0.11767 0.18919 -0.47993 -0.11469 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.04019 0.00715 0.05940 -0.29163 -0.04246 2 2S 0.20503 -0.08398 0.12280 0.51394 0.18792 3 2PX 0.03245 0.13703 -0.05992 -0.04079 -0.05080 4 2PY 0.06882 0.16634 -0.38125 -0.27153 -0.11493 5 2PZ -0.35943 -0.24677 0.06271 0.26560 0.10092 6 3S 0.06061 0.00158 -0.90205 2.17165 0.13555 7 3PX -0.05166 -0.12887 0.04191 0.06227 0.11515 8 3PY 0.12121 0.36518 0.27763 0.36005 -0.23281 9 3PZ 0.06149 0.02666 0.07380 -0.73362 0.03208 10 4XX 0.01158 0.01094 0.27879 -0.53358 -0.22770 11 4YY -0.00608 0.07201 0.21175 -1.21341 -0.29748 12 4ZZ 0.22225 0.18172 -0.01882 -0.60534 -0.13432 13 4XY 0.45953 -0.26139 0.04831 0.08096 0.22241 14 4XZ 0.30310 -0.25117 -0.02535 -0.04528 0.52021 15 4YZ -0.06020 0.33846 0.30547 -0.09034 0.61049 16 2 H 1S -0.08381 -0.34612 -0.10155 0.15064 0.19075 17 2S -0.34299 -0.28028 0.13648 -0.93302 0.29144 18 3PX 0.21345 0.05006 -0.04021 0.00786 -0.13561 19 3PY 0.31385 -0.03255 -0.56879 0.03723 -0.32684 20 3PZ -0.08579 0.46258 0.20481 0.28442 -0.01807 21 3 H 1S -0.24008 0.02172 -0.19048 -0.25258 0.09274 22 2S -0.10037 0.10609 0.29332 -0.19568 -0.06704 23 3PX 0.24220 0.16075 0.10245 -0.38928 -0.42486 24 3PY 0.19145 -0.16845 0.38324 -0.13166 0.04153 25 3PZ -0.01418 0.15385 -0.26210 -0.04182 0.08714 26 4 H 1S -0.03855 -0.04702 -0.19478 -0.30295 0.11562 27 2S -0.06242 0.19027 0.30452 -0.25752 -0.05162 28 3PX 0.14602 0.33622 -0.20101 0.00567 0.32698 29 3PY 0.07622 -0.26824 0.33576 -0.08866 -0.02559 30 3PZ 0.04030 0.13707 -0.16303 -0.01329 0.12557 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.07149 -0.05471 0.10825 -0.03380 -0.13744 2 2S 0.39562 0.02770 0.67629 -0.33871 0.58550 3 2PX -0.09115 0.08683 -0.06297 0.02592 0.00678 4 2PY 0.58648 -0.09393 -0.00632 0.41981 0.03469 5 2PZ 0.28084 -0.12528 0.32325 0.05262 0.26139 6 3S -0.06246 0.83761 -2.34726 1.06001 0.46534 7 3PX 0.03918 -0.02059 0.05155 -0.04388 0.00736 8 3PY -0.92711 0.20467 0.50757 -1.18158 0.48163 9 3PZ -0.20131 0.13954 -0.24022 -0.41093 -0.08990 10 4XX -0.31762 -0.15554 0.35395 -0.12718 -1.27452 11 4YY -0.24913 -0.25281 0.82173 0.11363 -0.50222 12 4ZZ -0.03602 -0.26590 0.40614 -0.06316 -0.25404 13 4XY 0.13429 -0.10317 0.12203 -0.05967 -0.01587 14 4XZ 0.13239 0.04720 -0.02262 -0.27054 -0.00994 15 4YZ 0.13901 0.37407 0.07171 0.38431 -0.08719 16 2 H 1S -0.22310 0.89264 0.22877 0.34226 -0.14431 17 2S 0.71927 -1.06493 -0.33873 0.03249 -0.15119 18 3PX -0.09909 0.03653 -0.07782 0.11648 0.03280 19 3PY -0.05568 -0.09563 0.38860 0.02192 0.00310 20 3PZ 0.22067 -0.16733 -0.09658 0.09532 0.00236 21 3 H 1S -0.13767 0.08205 -0.12733 -0.17388 0.18057 22 2S -0.14585 -0.11130 0.75223 -0.61149 0.22583 23 3PX 0.10997 0.32829 -0.08648 -0.37159 0.53025 24 3PY -0.04670 -0.19622 -0.06265 0.25657 0.30143 25 3PZ -0.35751 -0.11748 0.14269 0.16010 0.42412 26 4 H 1S -0.04258 0.01299 -0.11508 -0.20004 0.14734 27 2S -0.10806 -0.13175 0.72595 -0.65479 0.23806 28 3PX -0.18801 -0.25440 -0.15773 0.24704 -0.48137 29 3PY -0.13285 -0.21723 -0.02927 0.31423 0.26116 30 3PZ -0.33596 -0.12752 0.18572 0.10744 0.45822 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.03797 -0.03528 -0.16227 0.10376 -0.14454 2 2S -0.12215 0.08449 -0.13966 -0.82807 1.40961 3 2PX 0.01160 0.08215 -0.06943 -0.02273 -0.03771 4 2PY 0.24702 0.00151 0.04137 -0.49228 -0.09628 5 2PZ 0.17474 -0.08322 0.01372 0.06220 -0.41884 6 3S -0.25759 0.06321 2.01231 0.15712 -0.95668 7 3PX -0.01769 -0.12010 0.07978 0.00772 -0.04387 8 3PY -0.48473 0.37305 0.45104 0.20595 -0.42717 9 3PZ -0.07208 0.39249 -0.38653 -0.19920 0.61409 10 4XX 0.80549 -0.33342 -0.34606 0.25734 -0.21438 11 4YY -0.53515 -0.08474 0.18091 0.22226 -0.58257 12 4ZZ -0.28886 -0.25638 -1.11356 0.59628 -0.45800 13 4XY -0.02190 -0.08517 0.13185 0.09587 0.11788 14 4XZ 0.09233 -0.23480 0.06724 -0.09170 -0.28949 15 4YZ 0.14182 0.09149 0.01022 0.33289 0.21909 16 2 H 1S 0.23476 0.20113 -0.57937 -0.28748 -0.04235 17 2S 0.32776 -0.31742 -0.39550 0.44088 0.97258 18 3PX -0.03551 0.17946 -0.11529 0.02231 0.14635 19 3PY 0.00701 0.46600 0.54078 0.31387 -0.28997 20 3PZ 0.27970 -0.09494 -0.12703 -0.00143 -0.02393 21 3 H 1S -0.23787 -0.10947 0.20079 -0.23758 0.09619 22 2S 0.14161 0.55956 -0.54810 -0.08783 -0.04094 23 3PX 0.21938 0.10445 -0.14351 -0.06665 -0.05018 24 3PY 0.02899 0.23192 0.02374 -0.21019 -0.08855 25 3PZ 0.17914 -0.21181 -0.14196 0.03754 0.04222 26 4 H 1S -0.20412 -0.07624 0.19243 -0.22061 0.17568 27 2S 0.17773 0.57316 -0.56503 -0.12166 -0.08543 28 3PX -0.04942 0.20636 -0.15165 -0.14736 -0.14696 29 3PY -0.00502 0.28387 -0.10122 -0.19490 -0.02267 30 3PZ 0.14180 -0.30988 0.06049 0.02822 -0.00271 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.06950 0.01089 0.11774 0.00337 -0.02090 2 2S 0.40411 -0.32642 -0.13870 -0.06340 0.09904 3 2PX 0.58033 0.38180 0.26320 -0.60047 0.36900 4 2PY -0.11140 0.14895 0.19029 0.04806 -0.14732 5 2PZ -0.14028 0.21262 -0.17011 -0.11564 0.24490 6 3S -0.13594 0.29505 -0.85957 -0.04757 0.11985 7 3PX -0.11639 -0.11713 0.07503 0.20201 -0.37529 8 3PY -0.21324 0.01703 0.11171 0.02957 0.01554 9 3PZ 0.05177 -0.19115 0.35228 0.09353 -0.26833 10 4XX -0.18628 0.12816 0.24341 0.01760 -0.00847 11 4YY 0.02288 0.05658 0.13167 0.09329 -0.02406 12 4ZZ -0.22302 -0.20134 0.52642 -0.04077 -0.09775 13 4XY -0.56340 0.27989 0.09774 -0.34043 -0.16220 14 4XZ 0.27079 -0.15159 0.23275 0.29819 -0.15219 15 4YZ -0.07088 0.08573 -0.04156 -0.00004 -0.01620 16 2 H 1S -0.08190 -0.21060 0.03451 -0.05138 0.00639 17 2S 0.31494 -0.01013 0.00185 -0.04872 0.05682 18 3PX 0.06162 0.48427 0.15655 0.58829 0.12885 19 3PY 0.11775 -0.26550 0.10510 0.01285 -0.04248 20 3PZ 0.07705 -0.30045 0.24049 -0.04754 -0.05297 21 3 H 1S -0.00937 -0.09098 0.37550 -0.24480 0.06953 22 2S 0.13851 0.28235 0.30200 0.08165 -0.33988 23 3PX 0.12661 -0.02993 -0.28524 -0.22108 0.07702 24 3PY 0.06361 -0.15110 0.15907 0.07604 0.51180 25 3PZ -0.09911 -0.09592 0.17172 -0.00151 0.28948 26 4 H 1S -0.53123 -0.30698 0.28031 -0.13308 0.11635 27 2S 0.00457 0.08584 -0.13437 0.32289 -0.02169 28 3PX 0.15980 0.02884 -0.50984 -0.21684 0.18275 29 3PY -0.00271 -0.14967 0.08179 -0.15037 -0.55257 30 3PZ 0.06896 0.15104 -0.24518 0.06200 -0.31783 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06821 2 2S -0.14051 0.44954 3 2PX 0.00000 0.00000 0.39558 4 2PY 0.00000 0.00000 0.00000 0.39558 5 2PZ -0.05159 0.10311 0.00000 0.00000 0.60772 6 3S -0.24989 0.55094 0.00000 0.00000 0.31312 7 3PX 0.00000 0.00000 0.22308 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22308 0.00000 9 3PZ -0.04354 0.09451 0.00000 0.00000 0.47459 10 4XX -0.01438 -0.00308 0.00000 -0.00984 -0.00102 11 4YY -0.01438 -0.00308 0.00000 0.00984 -0.00102 12 4ZZ -0.00553 -0.02172 0.00000 0.00000 -0.03134 13 4XY 0.00000 0.00000 -0.01136 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02051 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02051 0.00000 16 2 H 1S -0.02791 0.06158 0.00000 0.23245 -0.11196 17 2S 0.00650 -0.01419 0.00000 0.23654 -0.15423 18 3PX 0.00000 0.00000 0.00693 0.00000 0.00000 19 3PY 0.00436 -0.01007 0.00000 -0.01185 0.00643 20 3PZ -0.00330 0.00717 0.00000 0.00534 0.01174 21 3 H 1S -0.02791 0.06158 -0.20130 -0.11622 -0.11196 22 2S 0.00650 -0.01419 -0.20485 -0.11827 -0.15423 23 3PX -0.00378 0.00872 -0.00715 -0.00813 -0.00556 24 3PY -0.00218 0.00503 -0.00813 0.00224 -0.00321 25 3PZ -0.00330 0.00717 -0.00463 -0.00267 0.01174 26 4 H 1S -0.02791 0.06158 0.20130 -0.11622 -0.11196 27 2S 0.00650 -0.01419 0.20485 -0.11827 -0.15423 28 3PX 0.00378 -0.00872 -0.00715 0.00813 0.00556 29 3PY -0.00218 0.00503 0.00813 0.00224 -0.00321 30 3PZ -0.00330 0.00717 0.00463 -0.00267 0.01174 6 7 8 9 10 6 3S 0.73744 7 3PX 0.00000 0.12580 8 3PY 0.00000 0.00000 0.12580 9 3PZ 0.26061 0.00000 0.00000 0.37107 10 4XX -0.00333 0.00000 -0.00555 -0.00090 0.00038 11 4YY -0.00333 0.00000 0.00555 -0.00090 -0.00011 12 4ZZ -0.03459 0.00000 0.00000 -0.02501 0.00026 13 4XY 0.00000 -0.00641 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01157 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01157 0.00000 0.00051 16 2 H 1S 0.03561 0.00000 0.13109 -0.08483 -0.00604 17 2S -0.06556 0.00000 0.13340 -0.12005 -0.00568 18 3PX 0.00000 0.00391 0.00000 0.00000 0.00000 19 3PY -0.00960 0.00000 -0.00668 0.00466 0.00035 20 3PZ 0.01204 0.00000 0.00301 0.00933 -0.00018 21 3 H 1S 0.03561 -0.11352 -0.06554 -0.08483 0.00263 22 2S -0.06556 -0.11552 -0.06670 -0.12005 0.00314 23 3PX 0.00831 -0.00403 -0.00459 -0.00403 0.00016 24 3PY 0.00480 -0.00459 0.00126 -0.00233 -0.00008 25 3PZ 0.01204 -0.00261 -0.00151 0.00933 0.00002 26 4 H 1S 0.03561 0.11352 -0.06554 -0.08483 0.00263 27 2S -0.06556 0.11552 -0.06670 -0.12005 0.00314 28 3PX -0.00831 -0.00403 0.00459 0.00403 -0.00016 29 3PY 0.00480 0.00459 0.00126 -0.00233 -0.00008 30 3PZ 0.01204 0.00261 -0.00151 0.00933 0.00002 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00026 0.00233 13 4XY 0.00000 0.00000 0.00033 14 4XZ 0.00000 0.00000 0.00059 0.00106 15 4YZ -0.00051 0.00000 0.00000 0.00000 0.00106 16 2 H 1S 0.00552 0.00280 0.00000 0.00000 -0.01205 17 2S 0.00608 0.00752 0.00000 0.00000 -0.01227 18 3PX 0.00000 0.00000 -0.00020 -0.00036 0.00000 19 3PY -0.00024 0.00008 0.00000 0.00000 0.00061 20 3PZ 0.00008 -0.00080 0.00000 0.00000 -0.00028 21 3 H 1S -0.00315 0.00280 0.00578 0.01044 0.00603 22 2S -0.00274 0.00752 0.00588 0.01062 0.00613 23 3PX -0.00025 -0.00007 0.00021 0.00037 0.00042 24 3PY 0.00003 -0.00004 0.00023 0.00042 -0.00012 25 3PZ -0.00012 -0.00080 0.00013 0.00024 0.00014 26 4 H 1S -0.00315 0.00280 -0.00578 -0.01044 0.00603 27 2S -0.00274 0.00752 -0.00588 -0.01062 0.00613 28 3PX 0.00025 0.00007 0.00021 0.00037 -0.00042 29 3PY 0.00003 -0.00004 -0.00023 -0.00042 -0.00012 30 3PZ -0.00012 -0.00080 -0.00013 -0.00024 0.00014 16 17 18 19 20 16 2 H 1S 0.17232 17 2S 0.16966 0.18092 18 3PX 0.00000 0.00000 0.00012 19 3PY -0.01024 -0.00903 0.00000 0.00071 20 3PZ 0.00195 0.00036 0.00000 -0.00017 0.00036 21 3 H 1S -0.03256 -0.03883 -0.00353 0.00021 -0.00276 22 2S -0.03883 -0.03125 -0.00359 0.00160 -0.00443 23 3PX -0.00194 -0.00318 -0.00013 -0.00007 -0.00010 24 3PY 0.00295 0.00231 -0.00014 -0.00025 0.00004 25 3PZ -0.00276 -0.00443 -0.00008 0.00007 0.00025 26 4 H 1S -0.03256 -0.03883 0.00353 0.00021 -0.00276 27 2S -0.03883 -0.03125 0.00359 0.00160 -0.00443 28 3PX 0.00194 0.00318 -0.00013 0.00007 0.00010 29 3PY 0.00295 0.00231 0.00014 -0.00025 0.00004 30 3PZ -0.00276 -0.00443 0.00008 0.00007 0.00025 21 22 23 24 25 21 3 H 1S 0.17232 22 2S 0.16966 0.18092 23 3PX 0.00887 0.00782 0.00056 24 3PY 0.00512 0.00451 0.00026 0.00027 25 3PZ 0.00195 0.00036 0.00015 0.00009 0.00036 26 4 H 1S -0.03256 -0.03883 0.00158 -0.00316 -0.00276 27 2S -0.03883 -0.03125 0.00041 -0.00391 -0.00443 28 3PX -0.00158 -0.00041 -0.00031 0.00004 0.00002 29 3PY -0.00316 -0.00391 -0.00004 -0.00007 -0.00011 30 3PZ -0.00276 -0.00443 -0.00002 -0.00011 0.00025 26 27 28 29 30 26 4 H 1S 0.17232 27 2S 0.16966 0.18092 28 3PX -0.00887 -0.00782 0.00056 29 3PY 0.00512 0.00451 -0.00026 0.00027 30 3PZ 0.00195 0.00036 -0.00015 0.00009 0.00036 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06821 2 2S -0.03122 0.44954 3 2PX 0.00000 0.00000 0.39558 4 2PY 0.00000 0.00000 0.00000 0.39558 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60772 6 3S -0.04295 0.42726 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11584 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11584 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24645 10 4XX -0.00073 -0.00196 0.00000 0.00000 0.00000 11 4YY -0.00073 -0.00196 0.00000 0.00000 0.00000 12 4ZZ -0.00028 -0.01382 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00024 0.00692 0.00000 0.03643 0.00620 17 2S 0.00036 -0.00441 0.00000 0.04045 0.00932 18 3PX 0.00000 0.00000 0.00034 0.00000 0.00000 19 3PY -0.00003 0.00141 0.00000 0.00231 0.00055 20 3PZ -0.00001 0.00036 0.00000 0.00046 0.00021 21 3 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620 22 2S 0.00036 -0.00441 0.03034 0.01011 0.00932 23 3PX -0.00002 0.00106 0.00096 0.00086 0.00042 24 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014 25 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021 26 4 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620 27 2S 0.00036 -0.00441 0.03034 0.01011 0.00932 28 3PX -0.00002 0.00106 0.00096 0.00086 0.00042 29 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014 30 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021 6 7 8 9 10 6 3S 0.73744 7 3PX 0.00000 0.12580 8 3PY 0.00000 0.00000 0.12580 9 3PZ 0.00000 0.00000 0.00000 0.37107 10 4XX -0.00223 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00223 0.00000 0.00000 0.00000 -0.00004 12 4ZZ -0.02318 0.00000 0.00000 0.00000 0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00987 0.00000 0.05956 0.01363 -0.00037 17 2S -0.03719 0.00000 0.06974 0.02219 -0.00157 18 3PX 0.00000 0.00062 0.00000 0.00000 0.00000 19 3PY 0.00163 0.00000 0.00096 0.00050 -0.00002 20 3PZ 0.00072 0.00000 0.00032 0.00113 0.00000 21 3 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058 22 2S -0.03719 0.05230 0.01743 0.02219 0.00106 23 3PX 0.00122 0.00028 0.00060 0.00037 0.00003 24 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001 25 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000 26 4 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058 27 2S -0.03719 0.05230 0.01743 0.02219 0.00106 28 3PX 0.00122 0.00028 0.00060 0.00037 0.00003 29 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001 30 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00009 0.00233 13 4XY 0.00000 0.00000 0.00033 14 4XZ 0.00000 0.00000 0.00000 0.00106 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 16 2 H 1S 0.00150 0.00025 0.00000 0.00000 0.00155 17 2S 0.00217 0.00215 0.00000 0.00000 0.00060 18 3PX 0.00000 0.00000 -0.00003 0.00002 0.00000 19 3PY 0.00007 -0.00001 0.00000 0.00000 0.00012 20 3PZ 0.00001 0.00002 0.00000 0.00000 -0.00001 21 3 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039 22 2S -0.00081 0.00215 0.00035 0.00045 0.00015 23 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005 24 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 25 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 26 4 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039 27 2S -0.00081 0.00215 0.00035 0.00045 0.00015 28 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005 29 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 30 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.17232 17 2S 0.11169 0.18092 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00071 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 21 3 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 22 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000 23 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 27 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000 28 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.17232 22 2S 0.11169 0.18092 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00027 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 27 2S -0.00310 -0.00853 0.00002 0.00000 0.00000 28 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.17232 27 2S 0.11169 0.18092 28 3PX 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00000 0.00000 0.00027 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 N 1S 1.99252 2 2S 0.84067 3 2PX 0.63141 4 2PY 0.63141 5 2PZ 0.90305 6 3S 1.01917 7 3PX 0.43846 8 3PY 0.43846 9 3PZ 0.72987 10 4XX -0.00315 11 4YY -0.00315 12 4ZZ -0.02757 13 4XY 0.00295 14 4XZ 0.00448 15 4YZ 0.00448 16 2 H 1S 0.41286 17 2S 0.37320 18 3PX 0.00130 19 3PY 0.00805 20 3PZ 0.00356 21 3 H 1S 0.41286 22 2S 0.37320 23 3PX 0.00636 24 3PY 0.00299 25 3PZ 0.00356 26 4 H 1S 0.41286 27 2S 0.37320 28 3PX 0.00636 29 3PY 0.00299 30 3PZ 0.00356 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.850794 0.250760 0.250760 0.250760 2 H 0.250760 0.577813 -0.014799 -0.014799 3 H 0.250760 -0.014799 0.577813 -0.014799 4 H 0.250760 -0.014799 -0.014799 0.577813 Mulliken charges: 1 1 N -0.603074 2 H 0.201025 3 H 0.201025 4 H 0.201025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.5974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5008 Tot= 1.5008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0801 YY= -6.0801 ZZ= -9.4890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1363 YY= 1.1363 ZZ= -2.2726 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7433 ZZZ= -0.6886 XYY= 0.0000 XXY= -1.7433 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.3995 YYYY= -14.3995 ZZZZ= -11.3160 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6554 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7998 XXZZ= -4.6054 YYZZ= -4.6054 XXYZ= 0.6554 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063662912D+00 E-N=-1.498729313603D+02 KE= 5.521577220675D+01 Symmetry A' KE= 5.300907535030D+01 Symmetry A" KE= 2.206696856451D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.373400 21.973918 2 (A1)--O -0.754874 1.844370 3 (E)--O -0.389831 1.103348 4 (E)--O -0.389831 1.103348 5 (A1)--O -0.244425 1.582901 6 (A1)--V -0.012856 1.227495 7 (E)--V 0.072815 1.307561 8 (E)--V 0.072815 1.307561 9 (A1)--V 0.669741 2.332543 10 (A1)--V 0.734000 2.340885 11 (E)--V 0.735530 1.853598 12 (E)--V 0.735530 1.853598 13 (E)--V 0.787454 2.631462 14 (E)--V 0.787454 2.631462 15 (A1)--V 1.038153 2.035396 16 (E)--V 1.501497 2.439321 17 (E)--V 1.501497 2.439321 18 (A1)--V 1.709999 2.770309 19 (E)--V 1.800993 2.936298 20 (E)--V 1.800993 2.936298 21 (A2)--V 1.998554 2.762356 22 (E)--V 2.170663 2.964441 23 (E)--V 2.170663 2.964441 24 (A1)--V 2.359233 3.183245 25 (E)--V 2.462935 3.372199 26 (E)--V 2.462935 3.372199 27 (A1)--V 2.725781 4.284831 28 (E)--V 3.130125 4.244114 29 (E)--V 3.130125 4.244114 30 (A1)--V 3.690040 8.808469 Total kinetic energy from orbitals= 5.521577220675D+01 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 7 0.000000000 0.000000000 0.055465703 2 1 0.000000000 0.101463252 -0.018488568 3 1 0.087869754 -0.050731626 -0.018488568 4 1 -0.087869754 -0.050731626 -0.018488568 ------------------------------------------------------------------- Cartesian Forces: Max 0.101463252 RMS 0.053995602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101823328 RMS 0.068634211 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 0.18600 R2 0.00000 0.18600 R3 0.00000 0.00000 0.18600 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-1.13802208D-01 EMin= 5.08230639D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.12662007 RMS(Int)= 0.00366032 Iteration 2 RMS(Cart)= 0.00245099 RMS(Int)= 0.00187686 Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.00187678 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00187678 ClnCor: largest displacement from symmetrization is 1.33D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 R2 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 R3 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 A1 1.91063 -0.00310 0.00000 -0.02536 -0.04202 1.86861 A2 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861 A3 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861 D1 -2.09440 0.03035 0.00000 0.09107 0.09534 -1.99906 Item Value Threshold Converged? Maximum Force 0.101823 0.000450 NO RMS Force 0.068634 0.000300 NO Maximum Displacement 0.187375 0.001800 NO RMS Displacement 0.123109 0.001200 NO Predicted change in Energy=-4.704240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.143007 2 1 0 0.000000 -1.126497 0.307177 3 1 0 -0.975575 0.563249 0.307177 4 1 0 0.975575 0.563249 0.307177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.213120 0.000000 3 H 1.213120 1.951150 0.000000 4 H 1.213120 1.951150 1.951150 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.135055 2 1 0 0.000000 1.126497 -0.315129 3 1 0 -0.975575 -0.563249 -0.315129 4 1 0 0.975575 -0.563249 -0.315129 --------------------------------------------------------------------- Rotational constants (GHZ): 208.6331517 208.6331517 131.7196784 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.9740826434 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\1styearlab\jht_NH3_optimisation.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 (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.4957052463 A.U. after 10 cycles NFock= 10 Conv=0.49D-09 -V/T= 2.0199 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 7 0.000000000 0.000000000 0.067026669 2 1 0.000000000 0.087652485 -0.022342223 3 1 0.075909279 -0.043826243 -0.022342223 4 1 -0.075909279 -0.043826242 -0.022342223 ------------------------------------------------------------------- Cartesian Forces: Max 0.087652485 RMS 0.049192626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089684729 RMS 0.059769151 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.17D-02 DEPred=-4.70D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2588D-01 Trust test= 1.10D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14691 R2 -0.03909 0.14691 R3 -0.03909 -0.03909 0.14691 A1 -0.01310 -0.01310 -0.01310 0.15716 A2 -0.00367 -0.00367 -0.00367 -0.00293 0.16153 A3 -0.00367 -0.00367 -0.00367 -0.00293 0.00153 D1 -0.01796 -0.01796 -0.01796 0.00027 -0.00860 A3 D1 A3 0.16153 D1 -0.00860 0.01960 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.587 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16958178 RMS(Int)= 0.09033107 Iteration 2 RMS(Cart)= 0.07887253 RMS(Int)= 0.00880174 Iteration 3 RMS(Cart)= 0.00071856 RMS(Int)= 0.00876812 Iteration 4 RMS(Cart)= 0.00001485 RMS(Int)= 0.00876811 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00876811 ClnCor: largest displacement from symmetrization is 6.96D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 R2 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 R3 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 A1 1.86861 -0.00322 -0.08404 0.00000 -0.09325 1.77536 A2 1.86861 -0.01594 -0.08404 0.00000 -0.09325 1.77536 A3 1.86861 -0.01594 -0.08404 0.00000 -0.09325 1.77536 D1 -1.99906 0.01892 0.19067 0.00000 0.17049 -1.82857 Item Value Threshold Converged? Maximum Force 0.089685 0.000450 NO RMS Force 0.059769 0.000300 NO Maximum Displacement 0.371286 0.001800 NO RMS Displacement 0.243173 0.001200 NO Predicted change in Energy=-8.032934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.151600 2 1 0 0.000000 -0.930021 0.310366 3 1 0 -0.805422 0.465010 0.310366 4 1 0 0.805422 0.465010 0.310366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.038437 0.000000 3 H 1.038437 1.610844 0.000000 4 H 1.038437 1.610844 1.610844 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.138590 2 1 0 0.000000 0.930021 -0.323376 3 1 0 -0.805422 -0.465010 -0.323376 4 1 0 0.805422 -0.465010 -0.323376 --------------------------------------------------------------------- Rotational constants (GHZ): 274.9270464 274.9270464 193.2525958 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.6869185007 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.85D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\1styearlab\jht_NH3_optimisation.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 (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5564054157 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.026353648 2 1 0.000000000 0.008693379 -0.008784549 3 1 0.007528687 -0.004346690 -0.008784549 4 1 -0.007528687 -0.004346690 -0.008784549 ------------------------------------------------------------------- Cartesian Forces: Max 0.026353648 RMS 0.009801123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011693717 RMS 0.008347431 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19897 R2 0.01297 0.19897 R3 0.01297 0.01297 0.19897 A1 -0.00954 -0.00954 -0.00954 0.15740 A2 0.00543 0.00543 0.00543 -0.00220 0.16131 A3 0.00543 0.00543 0.00543 -0.00220 0.00131 D1 -0.02126 -0.02126 -0.02126 -0.00023 -0.00472 A3 D1 A3 0.16131 D1 -0.00472 0.00882 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07368 0.15904 0.16000 0.18600 0.18600 Eigenvalues --- 0.23260 RFO step: Lambda=-2.09828983D-03 EMin= 7.36808170D-02 Quartic linear search produced a step of 0.06723. Iteration 1 RMS(Cart)= 0.03212763 RMS(Int)= 0.00280174 Iteration 2 RMS(Cart)= 0.00191014 RMS(Int)= 0.00196543 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00196542 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196542 ClnCor: largest displacement from symmetrization is 2.81D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 R2 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 R3 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 A1 1.77536 0.00164 -0.00627 0.06634 0.05339 1.82875 A2 1.77536 0.00521 -0.00627 0.05882 0.05339 1.82875 A3 1.77536 0.00521 -0.00627 0.05882 0.05339 1.82875 D1 -1.82857 -0.00454 0.01146 -0.10175 -0.09178 -1.92034 Item Value Threshold Converged? Maximum Force 0.011694 0.000450 NO RMS Force 0.008347 0.000300 NO Maximum Displacement 0.073349 0.001800 NO RMS Displacement 0.032168 0.001200 NO Predicted change in Energy=-1.463139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.112786 2 1 0 0.000000 -0.928347 0.297285 3 1 0 -0.803972 0.464173 0.297285 4 1 0 0.803972 0.464173 0.297285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014882 0.000000 3 H 1.014882 1.607943 0.000000 4 H 1.014882 1.607943 1.607943 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.123021 2 1 0 0.000000 0.928347 -0.287049 3 1 0 -0.803972 -0.464173 -0.287049 4 1 0 0.803972 -0.464173 -0.287049 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6550390 293.6550390 193.9503363 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9370738725 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.79D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\1styearlab\jht_NH3_optimisation.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 (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5576748954 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0087 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 7 0.000000000 0.000000000 -0.000472378 2 1 0.000000000 -0.003971422 0.000157459 3 1 -0.003439352 0.001985711 0.000157459 4 1 0.003439352 0.001985711 0.000157459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971422 RMS 0.001991944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696416 RMS 0.002690399 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.27D-03 DEPred=-1.46D-03 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5418D-01 Trust test= 8.68D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25795 R2 0.07195 0.25795 R3 0.07195 0.07195 0.25795 A1 0.01638 0.01638 0.01638 0.11925 A2 0.01456 0.01456 0.01456 -0.03449 0.13612 A3 0.01456 0.01456 0.01456 -0.03449 -0.02388 D1 -0.00074 -0.00074 -0.00074 -0.00760 -0.01355 A3 D1 A3 0.13612 D1 -0.01355 0.01054 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04971 0.15175 0.16000 0.18600 0.18600 Eigenvalues --- 0.40535 RFO step: Lambda=-2.01840865D-04 EMin= 4.97140086D-02 Quartic linear search produced a step of -0.04078. Iteration 1 RMS(Cart)= 0.01411749 RMS(Int)= 0.00020482 Iteration 2 RMS(Cart)= 0.00013493 RMS(Int)= 0.00012881 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012881 ClnCor: largest displacement from symmetrization is 2.71D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 R2 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 R3 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 A1 1.82875 0.00044 -0.00218 0.01902 0.01691 1.84567 A2 1.82875 0.00176 -0.00218 0.01938 0.01691 1.84567 A3 1.82875 0.00176 -0.00218 0.01938 0.01691 1.84567 D1 -1.92034 -0.00182 0.00374 -0.03555 -0.03219 -1.95253 Item Value Threshold Converged? Maximum Force 0.003696 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.017914 0.001800 NO RMS Displacement 0.014021 0.001200 NO Predicted change in Energy=-1.030999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.103458 2 1 0 0.000000 -0.937826 0.294188 3 1 0 -0.812181 0.468913 0.294188 4 1 0 0.812181 0.468913 0.294188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018646 0.000000 3 H 1.018646 1.624362 0.000000 4 H 1.018646 1.624362 1.624362 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119294 2 1 0 0.000000 0.937826 -0.278352 3 1 0 -0.812181 -0.468913 -0.278352 4 1 0 0.812181 -0.468913 -0.278352 --------------------------------------------------------------------- Rotational constants (GHZ): 293.3502218 293.3502218 190.0492710 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8866318879 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\1styearlab\jht_NH3_optimisation.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 (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5577676227 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000523085 2 1 0.000000000 0.000547118 -0.000174362 3 1 0.000473818 -0.000273559 -0.000174362 4 1 -0.000473818 -0.000273559 -0.000174362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547118 RMS 0.000324402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571775 RMS 0.000376737 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 Update second derivatives using D2CorX and points 3 4 5 DE= -9.27D-05 DEPred=-1.03D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 8.4853D-01 1.3570D-01 Trust test= 8.99D-01 RLast= 4.52D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27302 R2 0.08702 0.27302 R3 0.08702 0.08702 0.27302 A1 0.00470 0.00470 0.00470 0.10878 A2 0.01467 0.01467 0.01467 -0.04737 0.12889 A3 0.01467 0.01467 0.01467 -0.04737 -0.03111 D1 -0.01592 -0.01592 -0.01592 -0.00377 -0.02037 A3 D1 A3 0.12889 D1 -0.02037 0.02459 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04679 0.15390 0.16000 0.18600 0.18600 Eigenvalues --- 0.45288 RFO step: Lambda=-8.71300965D-07 EMin= 4.67883871D-02 Quartic linear search produced a step of -0.07787. Iteration 1 RMS(Cart)= 0.00082516 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001551 ClnCor: largest displacement from symmetrization is 6.42D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 R2 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 R3 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 A1 1.84567 -0.00001 -0.00132 0.00116 -0.00013 1.84553 A2 1.84567 -0.00006 -0.00132 0.00117 -0.00013 1.84553 A3 1.84567 -0.00006 -0.00132 0.00117 -0.00013 1.84553 D1 -1.95253 0.00007 0.00251 -0.00228 0.00026 -1.95227 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-1.096912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.103346 2 1 0 0.000000 -0.937164 0.294150 3 1 0 -0.811608 0.468582 0.294150 4 1 0 0.811608 0.468582 0.294150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202191 293.7202191 190.3177498 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944738742 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\1styearlab\jht_NH3_optimisation.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 (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5577687299 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000014101 2 1 0.000000000 0.000002423 -0.000004700 3 1 0.000002099 -0.000001212 -0.000004700 4 1 -0.000002099 -0.000001212 -0.000004700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014101 RMS 0.000004854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004359 RMS 0.000003803 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.11D-06 DEPred=-1.10D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-03 DXNew= 8.4853D-01 6.6358D-03 Trust test= 1.01D+00 RLast= 2.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27181 R2 0.08581 0.27181 R3 0.08581 0.08581 0.27181 A1 0.00319 0.00319 0.00319 0.10926 A2 0.01440 0.01440 0.01440 -0.04635 0.12939 A3 0.01440 0.01440 0.01440 -0.04635 -0.03061 D1 -0.01615 -0.01615 -0.01615 -0.00443 -0.01963 A3 D1 A3 0.12939 D1 -0.01963 0.02267 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04655 0.15351 0.16000 0.18600 0.18600 Eigenvalues --- 0.44919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00597 -0.00597 Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.01D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 R2 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 R3 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00006 0.00005 1.84559 A2 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559 A3 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559 D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-5.785206D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.103346 2 1 0 0.000000 -0.937164 0.294150 3 1 0 -0.811608 0.468582 0.294150 4 1 0 0.811608 0.468582 0.294150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202191 293.7202191 190.3177498 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S -0.06087 0.00000 0.90751 -0.45122 -0.02485 2 2S 0.19706 0.00000 -0.09342 -0.09960 0.37738 3 2PX 0.00000 0.47878 0.00000 0.00000 0.00000 4 2PY 0.41276 0.00000 0.10445 0.16248 -0.14679 5 2PZ -0.09464 0.00000 0.18369 0.41354 0.32233 6 3S 0.18055 0.00000 -0.06952 0.04233 0.50507 7 3PX 0.00000 0.23043 0.00000 0.00000 0.00000 8 3PY 0.19866 0.00000 0.05027 0.07820 -0.07065 9 3PZ -0.05730 0.00000 0.13565 0.31939 0.28893 10 4XX -0.01455 0.00000 -0.00554 0.00532 -0.00055 11 4YY 0.00576 0.00000 -0.00040 0.01332 -0.00778 12 4ZZ -0.00287 0.00000 -0.01234 -0.01585 -0.03439 13 4XY 0.00000 -0.01360 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02982 0.00000 0.00000 0.00000 15 4YZ -0.02571 0.00000 -0.00651 -0.01012 0.00914 16 2 H 1S 0.32185 0.00000 -0.01347 -0.01436 -0.04160 17 2S 0.19608 0.00000 0.01943 0.01622 -0.10110 18 3PX 0.00000 0.01311 0.00000 0.00000 0.00000 19 3PY -0.01558 0.00000 0.00701 0.00859 -0.00621 20 3PZ 0.00739 0.00000 0.00339 0.01027 0.01214 21 3 H 1S -0.04336 -0.24458 -0.10589 -0.15812 0.08828 22 2S -0.07521 -0.18168 -0.04922 -0.09057 -0.00463 23 3PX 0.00067 -0.00203 -0.00932 -0.01249 0.00994 24 3PY 0.01169 -0.00874 -0.00252 -0.00276 0.00172 25 3PZ -0.00150 -0.00595 0.00114 0.00677 0.01530 26 4 H 1S -0.04336 0.24458 -0.10589 -0.15812 0.08828 27 2S -0.07521 0.18168 -0.04922 -0.09057 -0.00463 28 3PX -0.00067 -0.00203 0.00932 0.01249 -0.00994 29 3PY 0.01169 0.00874 -0.00252 -0.00276 0.00172 30 3PZ -0.00150 0.00595 0.00114 0.00677 0.01530 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.00333 -0.00418 0.00198 0.04446 -0.05456 2 2S 0.02598 0.07376 -0.20321 -0.18741 0.34549 3 2PX 0.15184 0.01492 0.03387 0.11309 -0.32081 4 2PY -0.03379 0.01384 0.09272 0.17502 0.03136 5 2PZ -0.03420 -0.15482 0.37929 -0.18489 -0.14278 6 3S 0.00815 -0.00377 -0.03670 -0.27896 -0.02064 7 3PX 2.22631 0.02281 0.19909 0.02954 0.12606 8 3PY 0.06605 0.20729 -0.43093 -0.10613 0.08284 9 3PZ 0.01287 0.05148 -0.07967 0.00422 0.06144 10 4XX -0.00690 0.15915 -0.04203 0.15036 0.14641 11 4YY 0.00314 -0.07179 -0.16212 0.29114 -0.33937 12 4ZZ 0.03276 0.18858 -0.44277 -0.07838 -0.24426 13 4XY -0.67093 0.39254 0.38516 0.21107 -0.21303 14 4XZ -0.51011 0.33075 -0.20291 -0.04170 -0.03487 15 4YZ -0.00315 0.09382 0.01177 0.17106 0.29375 16 2 H 1S -0.06580 -0.33747 0.66836 -0.06016 -0.01965 17 2S 0.00761 0.02911 -0.10440 -0.05671 0.01387 18 3PX -0.18214 0.61476 0.08215 -0.17719 0.25442 19 3PY 0.00594 0.04561 -0.23037 -0.11374 0.13464 20 3PZ 0.00249 -0.01085 -0.17832 0.72538 0.03053 21 3 H 1S 0.44542 -0.06180 -0.14388 0.05308 -0.03791 22 2S 1.87339 0.04454 0.49223 0.07856 -0.07456 23 3PX 0.41686 -0.01900 0.12030 -0.01516 -0.05001 24 3PY 0.33881 -0.09776 0.43271 0.00982 0.48608 25 3PZ 0.32060 0.03371 0.33412 0.24043 -0.05572 26 4 H 1S -0.44199 0.01650 -0.01289 0.04676 0.09976 27 2S -1.90312 -0.13854 0.04704 0.00726 0.04998 28 3PX 0.42852 0.03386 -0.04842 0.01822 0.07078 29 3PY -0.35263 0.09486 -0.03456 -0.08798 -0.24473 30 3PZ -0.35899 -0.24641 0.14326 0.09022 0.32183 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.13402 -0.10550 -0.03568 -0.10007 0.02081 2 2S 0.55688 0.57490 -0.15168 0.41501 -0.38605 3 2PX 0.04269 0.34487 0.39089 0.21829 0.15539 4 2PY -0.03052 0.24429 0.35221 -0.43286 0.32298 5 2PZ 0.79630 -0.43965 0.31449 0.06583 0.03334 6 3S 0.85250 0.47832 -0.07197 0.15503 0.47375 7 3PX -0.02371 -0.29291 -0.31121 -0.08865 -0.05606 8 3PY 0.11069 -0.10304 -0.85624 0.85486 -0.18371 9 3PZ -1.23563 -0.09627 0.11501 0.25064 -0.27799 10 4XX -0.21653 -0.05945 -0.24053 -0.53223 -0.78060 11 4YY -0.33391 0.38190 -0.66430 -0.56129 0.47306 12 4ZZ -0.12386 -0.18845 -0.04564 -0.35053 0.33821 13 4XY 0.00396 0.14398 -0.15882 0.25304 0.22817 14 4XZ 0.07134 -0.17282 0.23182 0.01932 0.01876 15 4YZ -0.05101 -0.47538 0.12377 0.18574 -0.21396 16 2 H 1S -0.03366 -0.45589 0.31398 0.57353 -0.85901 17 2S -0.52143 -0.32330 0.68453 -0.61245 0.84791 18 3PX 0.01135 -0.06086 0.13680 -0.24024 -0.17801 19 3PY 0.15298 0.50402 -0.30260 0.13145 0.59390 20 3PZ 0.28556 -0.18922 0.33182 -0.01373 -0.02363 21 3 H 1S -0.03031 -0.45810 -0.08207 0.33180 0.21037 22 2S -0.34827 -0.14040 0.12661 0.19267 -0.35658 23 3PX -0.10664 0.19946 0.59181 0.52432 -0.08065 24 3PY -0.03252 0.24317 0.25868 -0.05111 0.37876 25 3PZ 0.09269 -0.07781 -0.19192 0.15297 0.35471 26 4 H 1S -0.00824 -0.29511 -0.02785 0.37283 0.28719 27 2S -0.36744 -0.24688 -0.00250 0.11226 -0.35688 28 3PX 0.01734 0.04178 -0.31743 -0.33294 0.09880 29 3PY -0.07831 -0.18521 -0.03059 -0.03979 0.05192 30 3PZ 0.01305 -0.01717 -0.00075 0.17030 0.29010 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.14446 -0.14293 0.16740 0.10135 0.01679 2 2S 0.14921 0.01133 -0.59106 0.11012 0.59742 3 2PX -0.11926 -0.31446 0.05611 -0.24996 -0.00299 4 2PY 0.60814 0.01262 0.45154 0.45796 -0.02299 5 2PZ -0.03798 0.17851 0.05548 -0.15976 0.12176 6 3S 1.60718 1.09607 -0.50620 -1.29939 -2.13388 7 3PX 0.11104 0.34352 0.06615 0.17552 -0.01684 8 3PY -0.23124 0.56509 1.18719 0.30873 1.18702 9 3PZ -0.08627 0.09379 0.03393 0.14115 0.24451 10 4XX -0.50021 -1.19175 0.50083 -0.03278 -0.36210 11 4YY -0.76014 -0.53118 0.94683 0.48538 0.22243 12 4ZZ -0.31715 -0.23853 0.08837 0.69202 0.17489 13 4XY -0.01226 0.07732 0.02863 -0.09720 -0.01066 14 4XZ -0.05566 -0.06587 0.35186 -0.12648 -0.04763 15 4YZ -0.32837 -0.56125 -0.71341 0.10250 -0.23848 16 2 H 1S -0.10371 0.09843 -0.63032 0.12789 -0.65780 17 2S -0.09207 -0.84253 -1.02736 -0.77061 0.09892 18 3PX 0.10446 0.00256 -0.11270 0.11873 0.05910 19 3PY 0.10689 -0.10970 0.73485 0.75763 -0.30324 20 3PZ -0.06831 0.29957 -0.35458 -0.11799 -0.17973 21 3 H 1S 0.53871 0.64630 0.33109 -0.18933 0.15001 22 2S -0.71032 -0.02280 0.53620 0.86596 1.08437 23 3PX 0.07228 0.17205 0.31007 -0.10072 0.30736 24 3PY -0.35485 0.48357 -0.00329 -0.07123 -0.09651 25 3PZ 0.24919 0.01493 -0.15885 0.17383 0.26033 26 4 H 1S 0.49496 0.38154 0.27634 -0.27195 0.12260 27 2S -0.70399 0.09280 0.57468 0.89024 1.08602 28 3PX -0.40460 -0.60527 -0.23526 -0.25725 -0.32685 29 3PY -0.44927 0.53283 -0.09317 0.10602 -0.15767 30 3PZ 0.11687 0.25165 -0.10594 0.04176 0.44703 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.16472 -0.15816 -0.25781 0.09510 0.04246 2 2S -0.82678 -0.53402 1.18545 -0.40924 0.04579 3 2PX -0.21291 0.28281 0.09861 0.35097 0.09586 4 2PY -0.03643 -0.16349 0.31065 0.09036 -0.36221 5 2PZ 0.14230 -0.11235 -0.05192 0.18687 -0.11218 6 3S 3.45991 3.16015 0.65018 -0.29100 -0.72453 7 3PX 0.11735 -0.27999 -0.12105 -0.67181 -0.21832 8 3PY 0.40985 0.62219 0.14242 0.51498 0.39150 9 3PZ -0.80962 -0.64147 0.27027 0.09053 0.16750 10 4XX -0.23285 -0.56146 -1.01831 -0.19573 0.51521 11 4YY -0.17908 -0.61265 -0.45869 0.55432 -0.59033 12 4ZZ -0.90651 -0.12247 -1.14889 0.23902 0.28818 13 4XY -0.03132 -0.09055 0.00122 -0.36787 0.05158 14 4XZ -0.23917 0.18517 -0.03129 -0.32449 -0.26698 15 4YZ 0.01481 0.13145 -0.00580 -0.05709 -0.47844 16 2 H 1S -0.69605 0.09129 -0.20636 -0.10473 0.01971 17 2S -0.65727 -1.70678 -0.16225 -0.38074 0.15114 18 3PX 0.05945 0.01841 -0.07315 0.42811 -0.02925 19 3PY 0.15153 -0.05242 0.15745 -0.00989 0.14929 20 3PZ -0.03039 0.03009 -0.18774 -0.14960 0.52323 21 3 H 1S -0.42665 -0.40517 0.16442 0.23345 -0.28059 22 2S -0.48406 -0.16595 0.24158 0.10981 0.48872 23 3PX 0.08841 -0.03578 0.04290 0.44166 0.08665 24 3PY -0.15162 -0.08497 0.08893 0.22389 -0.15597 25 3PZ -0.05562 0.26939 -0.16355 0.13437 -0.02214 26 4 H 1S -0.47371 -0.24475 0.28167 0.75088 0.01447 27 2S -0.47914 -0.23177 0.20224 -0.10373 0.44370 28 3PX -0.34082 0.50714 0.20254 0.11024 0.09942 29 3PY 0.02626 -0.16572 0.19560 0.10543 -0.35147 30 3PZ -0.02131 0.29350 -0.31032 -0.15797 -0.25442 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.03745 -0.01899 -0.01741 -0.03130 0.02768 2 2S -0.10338 0.18661 0.03032 0.07924 -0.06911 3 2PX 0.09864 0.30658 0.73204 -0.16767 0.49540 4 2PY -0.40307 -0.14760 -0.09868 -0.14551 0.25232 5 2PZ -0.07319 -0.11910 -0.00700 -0.05096 0.01310 6 3S 0.12479 -0.04411 0.06024 0.03630 -0.21904 7 3PX 0.09012 -0.27286 -0.03128 -0.30717 -0.19414 8 3PY 0.34071 -0.02687 0.09953 0.12354 0.02665 9 3PZ 0.07475 0.00999 0.03436 0.10590 0.03778 10 4XX 0.03843 -0.05383 -0.04015 -0.06282 0.36340 11 4YY 0.33555 0.06944 -0.05793 -0.11244 -0.24572 12 4ZZ 0.06712 -0.30620 -0.08984 -0.15129 0.15456 13 4XY 0.34390 -0.39754 -0.74159 0.10665 0.23123 14 4XZ -0.15557 0.16255 -0.31979 0.77509 -0.35876 15 4YZ 0.14026 -0.20372 0.03488 0.06258 0.20050 16 2 H 1S 0.12596 0.08827 0.02855 0.04192 -0.10317 17 2S -0.32604 0.12035 -0.05505 -0.04777 -0.04895 18 3PX -0.01370 0.53975 0.07462 -0.01217 -0.34100 19 3PY -0.10521 0.27090 -0.07233 -0.14766 -0.03844 20 3PZ -0.03449 0.14264 -0.02778 -0.04757 -0.16664 21 3 H 1S -0.01398 0.11600 0.95906 -0.65518 0.22287 22 2S 0.09325 0.13461 -0.70966 0.27663 0.12706 23 3PX -0.52008 -0.22494 0.26714 -0.49005 -0.20754 24 3PY 0.17308 -0.21786 0.30694 0.03015 0.18770 25 3PZ -0.52403 0.00861 0.48019 0.38144 -0.06873 26 4 H 1S -0.12656 -0.14452 -1.02911 0.53794 -0.08649 27 2S 0.01167 -0.06479 0.81621 -0.09393 -0.00705 28 3PX -0.07837 0.04948 0.22340 -0.55881 -0.13211 29 3PY -0.64323 0.16608 -0.23261 0.16551 0.11576 30 3PZ -0.13850 0.25962 -0.46514 -0.31943 0.19064 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63523 6 3S -0.21146 0.45692 0.00000 0.00000 0.30090 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51110 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10082 0.00000 0.27043 -0.10457 17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08174 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10082 -0.23420 -0.13522 -0.10457 22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08174 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10082 0.23420 -0.13522 -0.10457 27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08174 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27935 0.00000 0.00000 0.41434 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07485 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03266 0.00000 0.09668 -0.06526 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07485 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03266 -0.08373 -0.04834 -0.06526 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07485 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03266 0.08373 -0.04834 -0.06526 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01533 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00484 0.00494 0.01084 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00021 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -0.00494 -0.01084 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13364 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13364 0.09862 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13364 0.09862 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02721 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63523 6 3S -0.03634 0.35434 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26541 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02603 0.00000 0.08074 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41434 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.00000 0.06631 0.01594 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 22 2S -0.02294 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09862 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09862 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75594 4 2PY 0.75594 5 2PZ 0.96718 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703119 0.337966 0.337966 0.337966 2 H 0.337966 0.487769 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487769 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487769 Mulliken charges: 1 1 N -0.717016 2 H 0.239005 3 H 0.239005 4 H 0.239005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189447387422D+01 E-N=-1.556684623452D+02 KE= 5.604584445771D+01 Symmetry A' KE= 5.342561859913D+01 Symmetry A" KE= 2.620225858583D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305686 21.960790 2 (A1)--O -0.844665 1.812553 3 (E)--O -0.450293 1.310113 4 (E)--O -0.450293 1.310113 5 (A1)--O -0.253186 1.629354 6 (A1)--V 0.079849 1.024127 7 (E)--V 0.169224 1.055090 8 (E)--V 0.169224 1.055090 9 (E)--V 0.678505 1.653207 10 (E)--V 0.678505 1.653207 11 (A1)--V 0.714367 2.707911 12 (E)--V 0.875549 2.900595 13 (E)--V 0.875549 2.900595 14 (A1)--V 0.885551 2.592168 15 (A1)--V 1.133749 2.048008 16 (E)--V 1.418773 2.413196 17 (E)--V 1.418773 2.413196 18 (A1)--V 1.830452 2.869768 19 (A2)--V 2.093793 2.922651 20 (E)--V 2.242249 3.248057 21 (E)--V 2.242249 3.248057 22 (E)--V 2.346341 3.392861 23 (E)--V 2.346341 3.392861 24 (A1)--V 2.792638 3.726854 25 (E)--V 2.950648 3.924493 26 (E)--V 2.950648 3.924493 27 (A1)--V 3.198494 5.751668 28 (E)--V 3.428971 5.351881 29 (E)--V 3.428971 5.351881 30 (A1)--V 3.904586 8.821340 Total kinetic energy from orbitals= 5.604584445771D+01 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d,p)|H3N1|JHT114|22-F eb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nob)||NH3 Optimisation||0,1|N,0.,0.,-0.1033463757 |H,-0.0000000006,-0.9371643335,0.2941503231|H,-0.81160812,0.4685821673 ,0.2941503231|H,0.8116081206,0.4685821662,0.2941503231||Version=EM64W- G09RevD.01|State=1-A1|HF=-56.5577687|RMSD=9.140e-009|RMSF=4.854e-006|D ipole=0.,0.,0.7265184|Quadrupole=0.6351994,0.6351994,-1.2703987,0.,0., 0.|PG=C03V [C3(N1),3SGV(H1)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 22 14:55:23 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,22=-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: "H:\1styearlab\jht_NH3_optimisation.chk" ---------------- NH3 Optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.1033463757 H,0,-0.0000000006,-0.9371643335,0.2941503231 H,0,-0.81160812,0.4685821673,0.2941503231 H,0,0.8116081206,0.4685821662,0.2941503231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7412 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7412 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7412 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8571 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 7 0 0.000000 0.000000 -0.103346 2 1 0 0.000000 -0.937164 0.294150 3 1 0 -0.811608 0.468582 0.294150 4 1 0 0.811608 0.468582 0.294150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202191 293.7202191 190.3177498 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944738742 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\1styearlab\jht_NH3_optimisation.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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5577687299 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 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=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.21D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S -0.08408 0.00000 -0.19345 0.92145 0.37139 2 2S 0.23915 0.00000 0.12813 -0.14794 0.32311 3 2PX 0.00000 0.47878 0.00000 0.00000 0.00000 4 2PY 0.36916 0.00000 0.10142 0.15307 -0.24338 5 2PZ -0.13801 0.00000 0.54107 0.05621 0.05150 6 3S 0.21199 0.00000 0.31663 -0.16890 0.34727 7 3PX 0.00000 0.23043 0.00000 0.00000 0.00000 8 3PY 0.17767 0.00000 0.04881 0.07367 -0.11714 9 3PZ -0.08786 0.00000 0.44024 0.02981 0.06894 10 4XX -0.01457 0.00000 0.00166 -0.00700 -0.00264 11 4YY 0.00359 0.00000 0.00665 0.00053 -0.01462 12 4ZZ -0.00211 0.00000 -0.03468 -0.00289 -0.01948 13 4XY 0.00000 -0.01360 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02982 0.00000 0.00000 0.00000 15 4YZ -0.02300 0.00000 -0.00632 -0.00954 0.01516 16 2 H 1S 0.31777 0.00000 -0.01224 0.02534 -0.06273 17 2S 0.18326 0.00000 -0.02427 0.05662 -0.10922 18 3PX 0.00000 0.01311 0.00000 0.00000 0.00000 19 3PY -0.01742 0.00000 0.00360 0.00597 -0.00723 20 3PZ 0.00655 0.00000 0.01628 0.00018 0.00331 21 3 H 1S -0.00886 -0.24458 -0.10198 -0.11010 0.15261 22 2S -0.05936 -0.18168 -0.09093 -0.04399 0.05074 23 3PX 0.00362 -0.00203 -0.00627 -0.00993 0.01382 24 3PY 0.01219 -0.00874 -0.00084 -0.00154 0.00132 25 3PZ -0.00140 -0.00595 0.01409 -0.00312 0.00855 26 4 H 1S -0.00886 0.24458 -0.10198 -0.11010 0.15261 27 2S -0.05936 0.18168 -0.09093 -0.04399 0.05074 28 3PX -0.00362 -0.00203 0.00627 0.00993 -0.01382 29 3PY 0.01219 0.00874 -0.00084 -0.00154 0.00132 30 3PZ -0.00140 0.00595 0.01409 -0.00312 0.00855 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.03513 0.00412 0.06328 0.03618 0.04082 2 2S 0.07136 0.04639 -0.10402 -0.27698 -0.15671 3 2PX 0.46148 0.92736 0.12689 0.25564 -0.07494 4 2PY -0.01646 -0.03800 -0.04249 0.07860 -0.26331 5 2PZ 0.01697 -0.00354 -0.09346 0.05990 0.02287 6 3S 0.27329 -0.22387 -0.53561 -0.02022 0.21911 7 3PX 0.10497 -0.75957 0.43473 -0.49076 0.30085 8 3PY -0.06734 0.09542 0.18101 0.14001 0.17216 9 3PZ 0.00614 0.03849 0.03286 0.10122 -0.09259 10 4XX -0.28480 -0.11507 0.42546 0.32152 0.12878 11 4YY -0.02095 0.18280 0.20795 -0.43008 0.19294 12 4ZZ -0.15461 -0.14585 0.11286 0.12402 0.48374 13 4XY -0.62001 -0.37375 -0.20453 -0.15709 -0.11833 14 4XZ -0.52860 -0.03871 -0.32012 -0.20448 0.02319 15 4YZ -0.15946 -0.04061 0.21997 -0.08943 0.03098 16 2 H 1S 0.08467 -0.11532 -0.16900 -0.19293 -0.07095 17 2S -0.01949 0.11001 0.04223 0.22526 -0.07772 18 3PX 0.38319 0.04812 0.19603 0.09513 0.45511 19 3PY 0.09498 -0.06517 -0.12885 0.00116 0.07225 20 3PZ -0.15854 0.10446 0.36625 -0.19203 -0.46831 21 3 H 1S 0.80249 0.01685 0.73597 0.09399 -0.17016 22 2S -0.36161 0.30859 -0.22939 -0.29620 0.32928 23 3PX 0.45640 0.08573 -0.23560 -0.07181 -0.24185 24 3PY -0.10404 0.08411 0.19369 0.27424 -0.03010 25 3PZ 0.05442 -0.06738 0.06000 0.13433 -0.19611 26 4 H 1S -0.94965 0.04746 -0.52334 -0.11443 0.12103 27 2S 0.52807 -0.03632 0.14047 0.74059 -0.95539 28 3PX 0.53620 0.17875 -0.24479 0.00293 -0.06889 29 3PY 0.01270 -0.17129 -0.12746 -0.41987 0.11739 30 3PZ -0.05965 0.09668 -0.04352 -0.30248 -0.13520 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.16312 -0.06648 0.07717 -0.04328 -0.25095 2 2S 0.87580 0.18386 -0.33419 0.73930 -0.14075 3 2PX 0.13358 -0.17856 0.21894 -0.00352 -0.06052 4 2PY -0.17237 0.11260 0.14655 0.25342 -0.37427 5 2PZ 0.01621 0.05244 0.51576 0.04510 0.16795 6 3S 0.35281 -0.14402 -0.37568 -0.32048 3.26136 7 3PX -0.09638 0.47311 -0.21746 -0.01963 0.31975 8 3PY 0.11441 0.04177 0.12988 0.64037 -0.40325 9 3PZ 0.20243 0.53737 -0.28659 -0.05968 -0.80595 10 4XX -0.77802 -0.77156 0.00046 -0.33457 -0.23981 11 4YY -0.62550 -0.71405 0.25403 0.22909 -1.37529 12 4ZZ -0.48058 -0.17429 0.37722 0.02928 -0.64628 13 4XY 0.03401 0.01185 -0.28412 0.05196 0.04952 14 4XZ -0.34035 0.51040 0.22619 0.07069 0.02630 15 4YZ 0.06894 0.08994 -0.29672 -0.60114 -0.33219 16 2 H 1S 0.32920 0.27751 0.09682 -0.37420 0.24480 17 2S 0.23449 0.31977 -0.28019 -0.71942 -0.33630 18 3PX -0.08812 0.10215 -0.03160 -0.04216 0.03020 19 3PY -0.04030 -0.09868 -0.24230 0.59388 -0.37810 20 3PZ -0.09187 0.06611 -0.14182 0.07374 0.58560 21 3 H 1S 0.73467 0.55261 0.62639 0.44225 -0.24558 22 2S -0.62439 0.42680 -0.61907 0.11397 -0.63564 23 3PX 0.18511 0.09826 0.48395 -0.19898 -0.17604 24 3PY 0.04115 0.13825 0.34168 0.03901 -0.14302 25 3PZ 0.27234 -0.11086 0.16472 -0.30747 0.03291 26 4 H 1S 0.68739 0.37667 0.14750 0.43947 -0.25754 27 2S -0.51957 0.03569 0.26572 0.20772 -1.21011 28 3PX -0.01502 -0.39077 -0.18820 0.17852 0.03364 29 3PY -0.27458 0.03865 0.01242 0.12370 -0.22604 30 3PZ 0.13433 0.25611 0.13518 -0.33218 0.13409 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.17289 0.10712 -0.15384 -0.04224 -0.01434 2 2S -0.26133 0.36958 0.15327 0.62005 -0.01115 3 2PX -0.04266 -0.02537 -0.00190 -0.15342 -0.11918 4 2PY 0.44240 0.39343 0.34773 0.19876 0.79288 5 2PZ 0.34850 -0.58587 0.19113 0.04339 -0.01190 6 3S 2.75710 -1.47923 1.43741 -1.54675 -0.08623 7 3PX -0.00197 0.24363 0.07784 0.10556 -0.02901 8 3PY 0.64924 0.22315 -0.54614 0.51934 -1.21301 9 3PZ -1.15339 0.27587 -0.13117 0.60881 0.01153 10 4XX -0.94426 0.81770 -0.14237 -0.57735 -0.58238 11 4YY -0.04658 0.63991 -0.05813 -0.31861 0.07961 12 4ZZ -0.33557 0.31179 -1.29085 -0.16082 0.34889 13 4XY 0.00585 -0.05246 -0.02991 -0.03786 -0.03550 14 4XZ 0.03451 0.23419 0.05148 -0.19442 -0.18181 15 4YZ 0.08118 -0.47482 -0.11720 -0.38084 -0.29658 16 2 H 1S -0.67181 -0.69320 -0.29184 0.38837 -0.61116 17 2S -1.23657 0.27595 0.38363 -0.52991 1.40650 18 3PX 0.07842 0.09485 0.07010 0.13108 0.01382 19 3PY 0.57349 0.63938 0.18038 -0.14003 0.08935 20 3PZ -0.19560 -0.36315 -0.31606 -0.07380 0.17896 21 3 H 1S -0.07202 -0.07507 0.02613 0.17014 0.18738 22 2S -0.24333 0.43166 -0.42628 1.24144 -0.58187 23 3PX -0.09949 -0.08835 0.22630 0.28333 0.05921 24 3PY 0.09135 -0.32146 0.33371 0.36168 0.07385 25 3PZ 0.50669 0.10863 -0.26085 0.32286 0.06251 26 4 H 1S -0.00475 -0.12746 0.05042 0.40740 0.26182 27 2S -0.30165 0.05748 -0.64421 0.75839 -0.53598 28 3PX 0.01406 0.10480 -0.22072 -0.52086 -0.26564 29 3PY 0.12123 -0.39650 0.31916 0.46085 0.13307 30 3PZ 0.54366 0.16813 -0.27019 0.34173 0.11709 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.08141 -0.03293 0.07072 0.12813 -0.20521 2 2S -0.51490 0.78005 -0.74942 -0.27939 0.74823 3 2PX 0.00227 -0.19350 0.04511 0.13618 0.19224 4 2PY 0.15559 0.08888 0.44872 -0.12901 -0.11008 5 2PZ -0.12714 0.48756 -0.19766 0.21329 -0.41596 6 3S 1.83860 -1.13809 1.17826 -1.24933 1.03086 7 3PX 0.00474 0.06226 -0.13491 -0.10448 -0.31775 8 3PY 1.50336 -0.14725 -0.66977 0.33575 -0.08654 9 3PZ 0.01919 -0.32015 0.04462 -0.07536 -0.02165 10 4XX -0.49632 0.30352 0.41522 0.29874 -0.51870 11 4YY 0.00516 -0.30755 -0.10380 0.06845 -0.41935 12 4ZZ -0.35804 -0.09433 0.16216 0.55763 -0.20325 13 4XY 0.04656 -0.00921 -0.13280 -0.03602 -0.20158 14 4XZ -0.11041 -0.04751 -0.09004 -0.03308 0.07044 15 4YZ -0.56962 0.11790 0.13704 -0.34891 0.14897 16 2 H 1S -0.68997 0.42265 0.79622 -0.11832 0.04339 17 2S -1.40571 -0.01132 -0.80319 0.40248 -0.46515 18 3PX -0.06285 0.07186 0.12880 0.03847 0.05147 19 3PY 0.24229 0.01713 0.38774 0.58373 0.28548 20 3PZ -0.14998 0.03679 0.05870 0.45384 0.08743 21 3 H 1S 0.22181 -0.26657 -0.01742 0.07184 -0.37227 22 2S 0.18132 0.41332 -0.39351 0.40033 -0.46729 23 3PX 0.61201 0.01059 0.01812 0.50808 0.08133 24 3PY -0.28914 -0.35100 -0.00846 0.04336 0.34918 25 3PZ -0.07808 -0.24900 -0.09484 0.17117 -0.02521 26 4 H 1S 0.24478 -0.18836 0.08824 0.15686 -0.60445 27 2S 0.12042 0.40709 -0.47042 0.21577 0.29638 28 3PX -0.58606 -0.40007 0.05697 -0.18579 0.05880 29 3PY -0.22058 -0.40290 -0.06064 0.18093 -0.07330 30 3PZ -0.09080 -0.04538 -0.01697 0.08037 -0.10410 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.09407 -0.02064 0.03267 0.01654 0.00041 2 2S -0.48271 0.09920 -0.03051 -0.02175 0.01073 3 2PX -0.41827 -0.46917 0.08856 0.12324 0.17354 4 2PY -0.26754 -0.12044 0.07659 0.05113 0.03480 5 2PZ -0.06752 -0.03247 0.02313 0.05416 0.03568 6 3S 0.05427 -0.00553 -0.36189 -0.25614 -0.05715 7 3PX 0.22570 -0.37404 0.78025 -0.53100 1.84675 8 3PY 0.30433 0.17926 0.03154 -0.07925 -0.03837 9 3PZ -0.05106 0.01675 0.00054 0.00249 -0.02279 10 4XX -0.13657 0.12104 0.17185 -0.14706 -0.07544 11 4YY 0.92593 -0.18725 0.08407 0.23963 0.05669 12 4ZZ 0.02892 -0.12837 0.15986 -0.03917 -0.01564 13 4XY -0.04559 -0.55201 0.25936 0.42245 -0.86420 14 4XZ -0.09582 0.12555 -0.70786 0.37986 -0.34156 15 4YZ -0.37134 0.14752 0.05469 -0.05100 0.04417 16 2 H 1S -0.12644 -0.16240 -0.13214 0.03674 0.02559 17 2S -0.17654 0.13234 0.03547 0.02723 -0.01539 18 3PX -0.00474 0.53728 -0.19139 0.66389 -0.12253 19 3PY 0.37576 -0.24406 -0.03938 -0.08641 -0.02313 20 3PZ -0.06314 0.22138 -0.01477 0.15861 0.06858 21 3 H 1S -0.09676 -0.23122 0.07210 -0.33126 0.39880 22 2S 0.01150 -0.21716 0.82149 0.04566 1.54401 23 3PX -0.37882 0.12004 0.39022 0.08784 0.45278 24 3PY 0.25485 -0.23785 0.54802 0.11633 0.31498 25 3PZ -0.14845 -0.18292 -0.41462 0.20955 0.58247 26 4 H 1S -0.01933 0.42048 -0.14977 0.41590 -0.41638 27 2S 0.19515 0.08917 -0.59977 0.10453 -1.43688 28 3PX -0.14629 0.23296 0.40470 -0.00828 0.45541 29 3PY -0.19530 0.10307 -0.43664 -0.14023 -0.34736 30 3PZ 0.15201 0.13252 0.32896 -0.16037 -0.59542 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63523 6 3S -0.21146 0.45692 0.00000 0.00000 0.30090 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51110 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10082 0.00000 0.27043 -0.10457 17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08174 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10082 -0.23420 -0.13522 -0.10457 22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08174 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10082 0.23420 -0.13522 -0.10457 27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08174 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27935 0.00000 0.00000 0.41434 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07485 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03266 0.00000 0.09668 -0.06526 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07485 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03266 -0.08373 -0.04834 -0.06526 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07485 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03266 0.08373 -0.04834 -0.06526 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01533 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00484 0.00494 0.01084 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00021 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -0.00494 -0.01084 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13364 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13364 0.09862 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13364 0.09862 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02721 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63523 6 3S -0.03634 0.35434 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26541 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02603 0.00000 0.08074 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41434 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.00000 0.06631 0.01594 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 22 2S -0.02294 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09862 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09862 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75594 4 2PY 0.75594 5 2PZ 0.96718 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703119 0.337966 0.337966 0.337966 2 H 0.337966 0.487768 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487768 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487768 Mulliken charges: 1 1 N -0.717016 2 H 0.239005 3 H 0.239005 4 H 0.239005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391024 2 H 0.130341 3 H 0.130341 4 H 0.130341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189447387422D+01 E-N=-1.556684623719D+02 KE= 5.604584446779D+01 Symmetry A' KE= 5.342561861131D+01 Symmetry A" KE= 2.620225856476D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305686 21.960790 2 (A1)--O -0.844665 1.812553 3 (E)--O -0.450293 1.310113 4 (E)--O -0.450293 1.310113 5 (A1)--O -0.253186 1.629354 6 (A1)--V 0.079849 1.024127 7 (E)--V 0.169224 1.055090 8 (E)--V 0.169224 1.055090 9 (E)--V 0.678505 1.653207 10 (E)--V 0.678505 1.653207 11 (A1)--V 0.714367 2.707911 12 (E)--V 0.875549 2.900595 13 (E)--V 0.875549 2.900595 14 (A1)--V 0.885551 2.592168 15 (A1)--V 1.133749 2.048008 16 (E)--V 1.418773 2.413196 17 (E)--V 1.418773 2.413196 18 (A1)--V 1.830452 2.869768 19 (A2)--V 2.093793 2.922651 20 (E)--V 2.242249 3.248057 21 (E)--V 2.242249 3.248057 22 (E)--V 2.346341 3.392861 23 (E)--V 2.346341 3.392861 24 (A1)--V 2.792638 3.726854 25 (E)--V 2.950648 3.924493 26 (E)--V 2.950648 3.924493 27 (A1)--V 3.198494 5.751668 28 (E)--V 3.428971 5.351881 29 (E)--V 3.428971 5.351881 30 (A1)--V 3.904586 8.821340 Total kinetic energy from orbitals= 5.604584446779D+01 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068 Approx polarizability: 11.923 0.000 11.923 0.000 0.000 7.117 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0473 -0.0019 0.0014 1.9224 7.7017 7.7020 Low frequencies --- 1089.5366 1693.9474 1693.9474 Diagonal vibrational polarizability: 0.1276755 0.1276760 3.2981628 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 A1 E E Frequencies -- 1089.5366 1693.9474 1693.9474 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.7996 1.7996 IR Inten -- 145.3814 13.5533 13.5533 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.2932 3589.8170 3589.8170 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2510 8.2634 8.2634 IR Inten -- 1.0608 0.2711 0.2711 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14442 6.14442 9.48278 X -0.49869 0.86678 0.00000 Y 0.86678 0.49869 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09633 14.09633 9.13380 Rotational constants (GHZ): 293.72022 293.72022 190.31775 Zero-point vibrational energy 90427.9 (Joules/Mol) 21.61278 (Kcal/Mol) Vibrational temperatures: 1567.60 2437.21 2437.21 4980.02 5164.94 (Kelvin) 5164.94 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285150D-07 -7.544926 -17.372835 Total V=0 0.198304D+09 8.297331 19.105311 Vib (Bot) 0.144629D-15 -15.839746 -36.472362 Vib (V=0) 0.100580D+01 0.002512 0.005784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713960D+02 1.853674 4.268242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000014102 2 1 0.000000000 0.000002423 -0.000004701 3 1 0.000002098 -0.000001212 -0.000004701 4 1 -0.000002098 -0.000001212 -0.000004701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014102 RMS 0.000004854 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004360 RMS 0.000003804 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 0.44950 R2 -0.00256 0.44950 R3 -0.00256 -0.00256 0.44950 A1 0.00871 0.00871 -0.00722 0.05336 A2 0.02141 -0.00142 0.02398 -0.04150 0.14023 A3 -0.00142 0.02141 0.02398 -0.04150 -0.02109 D1 -0.01807 -0.01807 -0.01191 -0.02514 -0.00319 A3 D1 A3 0.14023 D1 -0.00319 0.03080 ITU= 0 Eigenvalues --- 0.04541 0.15060 0.15954 0.44969 0.45385 Eigenvalues --- 0.45404 Angle between quadratic step and forces= 37.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.30D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 R2 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 R3 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 A2 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 A3 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.986287D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d,p)|H3N1|JHT114|22-F eb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||NH3 Optimisation||0,1|N,0.,0.,-0.1033463757|H,-0.00000000 06,-0.9371643335,0.2941503231|H,-0.81160812,0.4685821673,0.2941503231| H,0.8116081206,0.4685821662,0.2941503231||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-56.5577687|RMSD=4.924e-010|RMSF=4.854e-006|ZeroPoint=0.034 4422|Thermal=0.037305|Dipole=0.,0.,0.7265184|DipoleDeriv=-0.3088562,0. ,0.,0.,-0.3088575,0.0000009,0.,0.0000014,-0.5553577,0.1613294,0.,0.,0. ,0.0445758,0.093783,0.,0.1861546,0.1851192,0.0737638,0.0505561,0.08121 89,0.050556,0.1321409,-0.0468918,0.161215,-0.0930776,0.1851192,0.07376 38,-0.0505561,-0.0812189,-0.050556,0.1321409,-0.0468918,-0.161215,-0.0 930776,0.1851192|Polar=9.8264558,0.,9.8264509,0.,0.0000052,6.0681364|P G=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63154874,0.,0.63154885,0.,-0.00000 006,0.22817151,-0.06038361,0.,0.,0.05982673,0.,-0.36064906,0.11894853, 0.,0.39658030,0.,0.17857223,-0.07605719,0.,-0.14162491,0.07584615,-0.2 8558263,0.13001868,0.10301246,0.00027845,-0.00278048,0.00242642,0.3123 9190,0.13001873,-0.13544993,-0.05947425,0.03438013,-0.01796562,-0.0184 7366,-0.14581857,0.14401512,0.15464806,-0.08928610,-0.07605718,-0.0147 8545,0.01133817,0.00010552,-0.12265077,0.07081245,0.07584615,-0.285582 63,-0.13001868,-0.10301246,0.00027845,0.00278048,-0.00242642,-0.027087 66,-0.01858031,-0.01721187,0.31239190,-0.13001873,-0.13544993,-0.05947 425,-0.03438013,-0.01796562,-0.01847366,0.01858031,0.00940048,0.007135 49,0.14581857,0.14401512,-0.15464806,-0.08928610,-0.07605718,0.0147854 5,0.01133817,0.00010552,0.01721187,0.00713549,0.00010552,0.12265077,0. 07081245,0.07584615||0.,0.,-0.00001410,0.,-0.00000242,0.00000470,-0.00 000210,0.00000121,0.00000470,0.00000210,0.00000121,0.00000470|||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND 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 Mon Feb 22 14:55:31 2016.