Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 34964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sly116\3rdyearlab\NH3_FREQ.chk Default route: MaxDisk=10GB --------------------------------------------------- # freq b3lyp/6-31+g(d,p) geom=connectivity pop=full --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- ammonia opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.10837 H 0. 0.94941 -0.25287 H -0.82221 -0.47471 -0.25287 H 0.82221 -0.47471 -0.25287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.108373 2 1 0 0.000000 0.949409 -0.252870 3 1 0 -0.822213 -0.474705 -0.252870 4 1 0 0.822213 -0.474705 -0.252870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015812 0.000000 3 H 1.015813 1.644425 0.000000 4 H 1.015813 1.644425 1.644426 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.108373 2 1 0 0.000000 0.949409 -0.252870 3 1 0 -0.822212 -0.474705 -0.252870 4 1 0 0.822212 -0.474705 -0.252870 --------------------------------------------------------------------- Rotational constants (GHZ): 299.5482983 299.5482983 185.4402559 Standard basis: 6-31+G(d,p) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9051439023 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= 34 RedAO= T EigKep= 1.49D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 ExpMin= 6.39D-02 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. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=1060082. 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) = -56.5669845776 A.U. after 10 cycles NFock= 10 Conv=0.88D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 34 NOA= 5 NOB= 5 NVA= 29 NVB= 29 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 canonical form, NReq=1037236. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.61D-15 1.11D-08 XBig12= 7.81D+00 2.40D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.61D-15 1.11D-08 XBig12= 5.68D-01 3.77D-01. 9 vectors produced by pass 2 Test12= 1.61D-15 1.11D-08 XBig12= 5.83D-03 2.65D-02. 9 vectors produced by pass 3 Test12= 1.61D-15 1.11D-08 XBig12= 1.49D-05 1.78D-03. 9 vectors produced by pass 4 Test12= 1.61D-15 1.11D-08 XBig12= 7.74D-09 2.71D-05. 4 vectors produced by pass 5 Test12= 1.61D-15 1.11D-08 XBig12= 3.37D-12 5.89D-07. 2 vectors produced by pass 6 Test12= 1.61D-15 1.11D-08 XBig12= 2.23D-15 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 51 with 9 vectors. Isotropic polarizability for W= 0.000000 10.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32498 -0.85777 -0.46918 -0.46918 -0.26823 Alpha virt. eigenvalues -- 0.01612 0.08949 0.08949 0.11852 0.19551 Alpha virt. eigenvalues -- 0.19551 0.25209 0.82837 0.82837 0.87924 Alpha virt. eigenvalues -- 0.91398 0.91398 1.06008 1.12449 1.41150 Alpha virt. eigenvalues -- 1.41150 1.85271 2.06795 2.24052 2.24052 Alpha virt. eigenvalues -- 2.39003 2.39003 2.75888 2.95666 2.95666 Alpha virt. eigenvalues -- 3.26524 3.40563 3.40563 3.96330 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.32498 -0.85777 -0.46918 -0.46918 -0.26823 1 1 N 1S 0.99270 -0.20218 0.00000 0.00000 -0.06519 2 2S 0.03461 0.41940 0.00000 0.00000 0.15430 3 2PX 0.00000 0.00000 0.48376 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.48376 0.00000 5 2PZ -0.00130 -0.09824 0.00000 0.00000 0.55893 6 3S 0.00424 0.43026 0.00000 0.00000 0.23260 7 3PX 0.00000 0.00000 0.23140 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23140 0.00000 9 3PZ 0.00052 -0.04755 0.00000 0.00000 0.40329 10 4S -0.00020 0.02553 0.00000 0.00000 -0.02722 11 4PX 0.00000 0.00000 0.02273 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.02273 0.00000 13 4PZ -0.00036 -0.00848 0.00000 0.00000 0.14910 14 5XX -0.00809 -0.00732 0.00000 -0.01217 0.00824 15 5YY -0.00809 -0.00732 0.00000 0.01217 0.00824 16 5ZZ -0.00824 -0.01253 0.00000 0.00000 -0.02641 17 5XY 0.00000 0.00000 -0.01405 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.02713 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.02713 0.00000 20 2 H 1S 0.00017 0.14702 0.00000 0.28510 -0.06365 21 2S -0.00043 0.00294 0.00000 0.17719 -0.01828 22 3PX 0.00000 0.00000 0.01283 0.00000 0.00000 23 3PY 0.00017 -0.01795 0.00000 -0.00774 0.00484 24 3PZ -0.00005 0.00481 0.00000 0.00653 0.01680 25 3 H 1S 0.00017 0.14702 -0.24690 -0.14255 -0.06365 26 2S -0.00043 0.00294 -0.15345 -0.08860 -0.01828 27 3PX -0.00015 0.01554 -0.00260 -0.00891 -0.00419 28 3PY -0.00009 0.00897 -0.00891 0.00769 -0.00242 29 3PZ -0.00005 0.00481 -0.00566 -0.00327 0.01680 30 4 H 1S 0.00017 0.14702 0.24690 -0.14255 -0.06365 31 2S -0.00043 0.00294 0.15345 -0.08860 -0.01828 32 3PX 0.00015 -0.01554 -0.00260 0.00891 0.00419 33 3PY -0.00009 0.00897 0.00891 0.00769 -0.00242 34 3PZ -0.00005 0.00481 0.00566 -0.00327 0.01680 6 7 8 9 10 V V V V V Eigenvalues -- 0.01612 0.08949 0.08949 0.11852 0.19551 1 1 N 1S 0.08802 0.00000 0.00000 0.05371 0.00000 2 2S -0.16423 0.00000 0.00000 -0.06940 0.00000 3 2PX 0.00000 -0.24087 0.00000 0.00000 0.32409 4 2PY 0.00000 0.00000 -0.24087 -0.00003 0.00000 5 2PZ 0.15672 0.00000 0.00002 -0.22565 0.00000 6 3S -0.77974 0.00000 0.00005 -0.65028 0.00000 7 3PX 0.00000 -0.36859 0.00000 0.00000 1.02123 8 3PY 0.00001 0.00000 -0.36859 -0.00005 0.00000 9 3PZ 0.11007 0.00000 0.00004 -0.36389 0.00000 10 4S 1.56777 0.00000 -0.00002 0.17542 0.00000 11 4PX 0.00000 1.23388 0.00000 0.00000 0.82447 12 4PY -0.00001 0.00000 1.23387 0.00009 0.00000 13 4PZ -0.39958 0.00000 -0.00011 1.19848 0.00000 14 5XX 0.02882 0.00000 0.00806 0.01993 0.00000 15 5YY 0.02882 0.00000 -0.00806 0.01993 0.00000 16 5ZZ 0.01884 0.00000 0.00000 0.03054 0.00000 17 5XY 0.00000 0.00931 0.00000 0.00000 0.02357 18 5XZ 0.00000 0.01441 0.00000 0.00000 -0.00084 19 5YZ 0.00000 0.00000 0.01441 0.00000 0.00000 20 2 H 1S 0.03607 0.00000 -0.01321 0.02362 0.00000 21 2S -0.12601 0.00000 -0.12642 0.24277 0.00000 22 3PX 0.00000 0.00365 0.00000 0.00000 0.01578 23 3PY 0.02022 0.00000 0.00972 0.00316 0.00000 24 3PZ -0.00412 0.00000 -0.00271 0.00191 0.00000 25 3 H 1S 0.03607 0.01144 0.00660 0.02361 0.16295 26 2S -0.12601 0.10948 0.06319 0.24273 1.75407 27 3PX -0.01751 0.00821 0.00263 -0.00273 0.00640 28 3PY -0.01011 0.00263 0.00517 -0.00158 -0.00541 29 3PZ -0.00412 0.00235 0.00136 0.00191 -0.00571 30 4 H 1S 0.03607 -0.01144 0.00660 0.02361 -0.16295 31 2S -0.12601 -0.10948 0.06319 0.24273 -1.75407 32 3PX 0.01751 0.00821 -0.00263 0.00273 0.00640 33 3PY -0.01011 -0.00263 0.00517 -0.00158 0.00541 34 3PZ -0.00412 -0.00235 0.00136 0.00191 0.00571 11 12 13 14 15 V V V V V Eigenvalues -- 0.19551 0.25209 0.82837 0.82837 0.87924 1 1 N 1S 0.00000 -0.10569 0.00000 0.00000 0.02086 2 2S 0.00000 0.11922 0.00000 0.00000 0.09241 3 2PX 0.00000 0.00000 0.00000 -0.88668 0.00000 4 2PY -0.32409 0.00000 -0.88668 0.00000 -0.00001 5 2PZ 0.00000 -0.18134 0.00000 0.00000 -0.99892 6 3S 0.00002 2.03953 0.00000 0.00000 -0.80047 7 3PX 0.00000 0.00000 0.00000 1.82176 0.00000 8 3PY -1.02123 0.00000 1.82177 0.00000 0.00001 9 3PZ 0.00000 -0.67993 0.00000 0.00000 1.64464 10 4S 0.00001 2.70630 0.00000 0.00000 -0.59867 11 4PX 0.00000 0.00000 0.00000 -0.53116 0.00000 12 4PY -0.82448 0.00001 -0.53116 0.00000 0.00000 13 4PZ -0.00002 -0.50209 0.00000 0.00000 -0.52148 14 5XX -0.02041 -0.04235 0.00775 0.00000 -0.00475 15 5YY 0.02041 -0.04235 -0.00775 0.00000 -0.00475 16 5ZZ 0.00000 -0.00183 0.00000 0.00000 -0.03237 17 5XY 0.00000 0.00000 0.00000 0.00895 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.01228 0.00000 19 5YZ 0.00084 0.00000 -0.01228 0.00000 0.00000 20 2 H 1S 0.18815 -0.12754 -0.25540 0.00000 0.05619 21 2S 2.02541 -1.91438 -0.48402 0.00000 0.53851 22 3PX 0.00000 0.00000 0.00000 0.02684 0.00000 23 3PY -0.00328 -0.00540 0.11354 0.00000 -0.04000 24 3PZ -0.00659 -0.00457 -0.03755 0.00000 0.02658 25 3 H 1S -0.09408 -0.12754 0.12770 0.22119 0.05617 26 2S -1.01273 -1.91437 0.24201 0.41917 0.53854 27 3PX 0.00541 0.00468 0.03754 0.09187 0.03464 28 3PY -0.01266 0.00270 0.04852 0.03754 0.02000 29 3PZ 0.00330 -0.00457 0.01878 0.03252 0.02658 30 4 H 1S -0.09408 -0.12754 0.12770 -0.22119 0.05617 31 2S -1.01273 -1.91437 0.24201 -0.41917 0.53854 32 3PX -0.00541 -0.00468 -0.03754 0.09187 -0.03464 33 3PY -0.01266 0.00270 0.04852 -0.03754 0.02000 34 3PZ 0.00330 -0.00457 0.01878 -0.03252 0.02658 16 17 18 19 20 V V V V V Eigenvalues -- 0.91398 0.91398 1.06008 1.12449 1.41150 1 1 N 1S 0.00000 0.00000 0.05750 -0.06444 0.00000 2 2S 0.00000 0.00000 -0.40747 -1.65230 0.00000 3 2PX -0.36679 0.00000 0.00000 0.00000 0.01133 4 2PY 0.00000 0.36678 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00001 0.09726 -0.02647 0.00000 6 3S 0.00000 -0.00001 1.23234 4.19883 0.00000 7 3PX 0.44723 0.00000 0.00000 0.00000 0.16723 8 3PY 0.00000 -0.44722 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00002 -0.15567 -0.33673 0.00000 10 4S 0.00000 0.00000 1.66833 0.05422 0.00000 11 4PX 0.72953 0.00000 0.00000 0.00000 -0.06171 12 4PY 0.00000 -0.72953 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00001 -0.46585 -0.27752 0.00000 14 5XX 0.00000 0.23482 0.14678 -0.35181 0.00000 15 5YY 0.00000 -0.23482 0.14678 -0.35181 0.00000 16 5ZZ 0.00000 0.00000 -0.21928 -0.11258 0.00000 17 5XY -0.27114 0.00000 0.00000 0.00000 -0.38063 18 5XZ -0.16344 0.00000 0.00000 0.00000 0.55020 19 5YZ 0.00000 0.16344 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 -0.89031 0.73722 -0.14279 0.00000 21 2S 0.00000 1.96335 -1.51280 -0.94320 0.00000 22 3PX -0.08055 0.00000 0.00000 0.00000 -0.25249 23 3PY 0.00000 -0.09911 0.10603 0.00654 0.00000 24 3PZ 0.00000 0.06032 0.02007 -0.06568 0.00000 25 3 H 1S -0.77103 0.44516 0.73722 -0.14279 0.08644 26 2S 1.70031 -0.98167 -1.51279 -0.94320 -0.03706 27 3PX 0.05420 -0.07780 -0.09182 -0.00566 0.00944 28 3PY 0.07780 0.03564 -0.05301 -0.00327 0.15122 29 3PZ 0.05224 -0.03016 0.02007 -0.06568 -0.24678 30 4 H 1S 0.77103 0.44516 0.73722 -0.14279 -0.08644 31 2S -1.70031 -0.98167 -1.51279 -0.94320 0.03706 32 3PX 0.05420 0.07780 0.09182 0.00566 0.00944 33 3PY -0.07780 0.03564 -0.05301 -0.00327 -0.15122 34 3PZ -0.05224 -0.03016 0.02007 -0.06568 0.24678 21 22 23 24 25 V V V V V Eigenvalues -- 1.41150 1.85271 2.06795 2.24052 2.24052 1 1 N 1S 0.00000 -0.06280 0.00000 0.00000 0.00000 2 2S 0.00000 -0.58526 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.14966 0.00000 4 2PY 0.01133 0.00000 0.00000 0.00000 -0.14966 5 2PZ 0.00000 0.03900 0.00000 0.00000 0.00000 6 3S 0.00000 1.75955 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.78545 0.00000 8 3PY 0.16723 0.00000 0.00000 0.00000 0.78545 9 3PZ 0.00000 -0.66750 0.00000 0.00000 0.00000 10 4S 0.00000 0.02001 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.23376 0.00000 12 4PY -0.06171 0.00000 0.00000 0.00000 -0.23376 13 4PZ 0.00000 0.06067 0.00000 0.00000 0.00000 14 5XX -0.32964 0.27067 0.00000 0.00000 -0.33001 15 5YY 0.32964 0.27067 0.00000 0.00000 0.33001 16 5ZZ 0.00000 -0.89634 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.38106 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.10820 0.00000 19 5YZ 0.55020 0.00000 0.00000 0.00000 -0.10820 20 2 H 1S -0.09981 -0.45909 0.00000 0.00000 -0.56766 21 2S 0.04279 -0.24639 0.00000 0.00000 0.17709 22 3PX 0.00000 0.00000 0.58656 -0.40916 0.00000 23 3PY 0.09675 -0.00797 0.00000 0.00000 -0.43274 24 3PZ 0.28496 0.23327 0.00000 0.00000 -0.43310 25 3 H 1S 0.04991 -0.45909 0.00000 0.49161 0.28383 26 2S -0.02139 -0.24639 0.00000 -0.15337 -0.08855 27 3PX 0.15122 0.00690 -0.29328 -0.42684 -0.01021 28 3PY -0.16518 0.00398 0.50798 -0.01021 -0.41505 29 3PZ -0.14248 0.23327 0.00000 0.37507 0.21655 30 4 H 1S 0.04991 -0.45909 0.00000 -0.49161 0.28383 31 2S -0.02139 -0.24639 0.00000 0.15337 -0.08855 32 3PX -0.15122 -0.00690 -0.29328 -0.42684 0.01021 33 3PY -0.16518 0.00398 -0.50798 0.01021 -0.41505 34 3PZ -0.14248 0.23327 0.00000 -0.37507 0.21655 26 27 28 29 30 V V V V V Eigenvalues -- 2.39003 2.39003 2.75888 2.95666 2.95666 1 1 N 1S 0.00000 0.00000 0.00416 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11841 0.00000 0.00000 3 2PX 0.22033 0.00000 0.00000 -0.00544 0.00000 4 2PY 0.00000 0.22033 0.00000 0.00000 0.00544 5 2PZ 0.00000 0.00000 -0.03753 0.00000 0.00000 6 3S 0.00000 0.00000 0.38451 0.00000 0.00000 7 3PX -0.08680 0.00000 0.00000 -0.42205 0.00000 8 3PY 0.00000 -0.08681 0.00000 0.00000 0.42205 9 3PZ 0.00000 0.00000 -0.62385 0.00000 0.00000 10 4S 0.00000 0.00000 0.31184 0.00000 0.00000 11 4PX 0.20672 0.00000 0.00000 0.00634 0.00000 12 4PY 0.00000 0.20672 0.00000 0.00000 -0.00634 13 4PZ 0.00000 0.00000 0.05387 0.00000 0.00000 14 5XX 0.00000 0.39461 -0.29868 0.00000 0.62700 15 5YY 0.00000 -0.39461 -0.29868 0.00000 -0.62700 16 5ZZ 0.00000 0.00000 0.72623 0.00000 0.00000 17 5XY 0.45565 0.00000 0.00000 -0.72400 0.00000 18 5XZ 0.61951 0.00000 0.00000 0.59136 0.00000 19 5YZ 0.00000 0.61951 0.00000 0.00000 -0.59136 20 2 H 1S 0.00000 0.48173 0.00778 0.00000 -0.02808 21 2S 0.00000 -0.49394 -0.28293 0.00000 -0.20465 22 3PX -0.24522 0.00000 0.00000 0.79700 0.00000 23 3PY 0.00000 0.13469 0.26458 0.00000 0.15255 24 3PZ 0.00000 -0.54610 0.58656 0.00000 0.37968 25 3 H 1S -0.41719 -0.24086 0.00778 -0.02432 0.01404 26 2S 0.42776 0.24697 -0.28293 -0.17723 0.10233 27 3PX 0.03971 0.16451 -0.22914 0.08484 0.41117 28 3PY 0.16451 -0.15025 -0.13229 -0.41117 -0.55961 29 3PZ 0.47294 0.27305 0.58656 0.32881 -0.18984 30 4 H 1S 0.41719 -0.24086 0.00778 0.02432 0.01404 31 2S -0.42776 0.24697 -0.28293 0.17723 0.10233 32 3PX 0.03971 -0.16451 0.22914 0.08484 -0.41117 33 3PY -0.16451 -0.15025 -0.13229 0.41117 -0.55961 34 3PZ -0.47294 0.27305 0.58656 -0.32881 -0.18984 31 32 33 34 V V V V Eigenvalues -- 3.26524 3.40563 3.40563 3.96330 1 1 N 1S -0.21944 0.00000 0.00000 -0.43113 2 2S 0.71360 0.00000 0.00000 0.85202 3 2PX 0.00000 -0.85502 0.00000 0.00000 4 2PY 0.00000 0.00000 0.85502 0.00000 5 2PZ -0.36341 0.00000 0.00000 0.32534 6 3S 2.47130 0.00000 0.00000 2.54822 7 3PX 0.00000 -0.97294 0.00000 0.00000 8 3PY 0.00000 0.00000 0.97294 0.00000 9 3PZ -0.48797 0.00000 0.00000 0.03545 10 4S 0.53783 0.00000 0.00000 -0.17834 11 4PX 0.00000 0.03201 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.03201 0.00000 13 4PZ -0.13742 0.00000 0.00000 -0.14629 14 5XX -0.13782 0.00000 -0.88325 -1.80642 15 5YY -0.13782 0.00000 0.88325 -1.80642 16 5ZZ -0.78853 0.00000 0.00000 -1.32793 17 5XY 0.00000 1.01989 0.00000 0.00000 18 5XZ 0.00000 0.80459 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.80459 0.00000 20 2 H 1S -0.35877 0.00000 -1.05432 0.46123 21 2S -0.84544 0.00000 -0.60636 -0.30126 22 3PX 0.00000 0.02638 0.00000 0.00000 23 3PY 0.69553 0.00000 1.12414 -0.49032 24 3PZ -0.24369 0.00000 -0.42238 0.22683 25 3 H 1S -0.35877 -0.91307 0.52716 0.46123 26 2S -0.84544 -0.52512 0.30318 -0.30126 27 3PX -0.60235 -0.83651 0.49819 0.42463 28 3PY -0.34777 -0.49819 0.26125 0.24516 29 3PZ -0.24369 -0.36579 0.21119 0.22683 30 4 H 1S -0.35877 0.91307 0.52716 0.46123 31 2S -0.84544 0.52512 0.30318 -0.30126 32 3PX 0.60235 -0.83651 -0.49819 -0.42463 33 3PY -0.34777 0.49819 0.26125 0.24516 34 3PZ -0.24369 0.36579 0.21119 0.22683 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06115 2 2S -0.12100 0.40180 3 2PX 0.00000 0.00000 0.46804 4 2PY 0.00000 0.00000 0.00000 0.46804 5 2PZ -0.03573 0.08999 0.00000 0.00000 0.64410 6 3S -0.19589 0.43297 0.00000 0.00000 0.17547 7 3PX 0.00000 0.00000 0.22388 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22388 0.00000 9 3PZ -0.03232 0.08460 0.00000 0.00000 0.46016 10 4S -0.00717 0.01300 0.00000 0.00000 -0.03544 11 4PX 0.00000 0.00000 0.02199 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.02199 0.00000 13 4PZ -0.01672 0.03887 0.00000 0.00000 0.16834 14 5XX -0.01418 -0.00416 0.00000 -0.01177 0.01067 15 5YY -0.01418 -0.00416 0.00000 0.01177 0.01067 16 5ZZ -0.00784 -0.01923 0.00000 0.00000 -0.02704 17 5XY 0.00000 0.00000 -0.01359 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.02624 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.02624 0.00000 20 2 H 1S -0.05081 0.10369 0.00000 0.27584 -0.10004 21 2S 0.00033 -0.00320 0.00000 0.17144 -0.02101 22 3PX 0.00000 0.00000 0.01241 0.00000 0.00000 23 3PY 0.00697 -0.01355 0.00000 -0.00749 0.00894 24 3PZ -0.00424 0.00922 0.00000 0.00632 0.01783 25 3 H 1S -0.05081 0.10369 -0.23888 -0.13792 -0.10004 26 2S 0.00033 -0.00320 -0.14847 -0.08572 -0.02101 27 3PX -0.00603 0.01174 -0.00252 -0.00862 -0.00774 28 3PY -0.00348 0.00678 -0.00862 0.00744 -0.00447 29 3PZ -0.00424 0.00922 -0.00547 -0.00316 0.01783 30 4 H 1S -0.05081 0.10369 0.23888 -0.13792 -0.10004 31 2S 0.00033 -0.00320 0.14847 -0.08572 -0.02101 32 3PX 0.00603 -0.01174 -0.00252 0.00862 0.00774 33 3PY -0.00348 0.00678 0.00862 0.00744 -0.00447 34 3PZ -0.00424 0.00922 0.00547 -0.00316 0.01783 6 7 8 9 10 6 3S 0.47848 7 3PX 0.00000 0.10709 8 3PY 0.00000 0.00000 0.10709 9 3PZ 0.14670 0.00000 0.00000 0.32981 10 4S 0.00930 0.00000 0.00000 -0.02438 0.00279 11 4PX 0.00000 0.01052 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.01052 0.00000 0.00000 13 4PZ 0.06206 0.00000 0.00000 0.12107 -0.00855 14 5XX -0.00254 0.00000 -0.00563 0.00733 -0.00082 15 5YY -0.00254 0.00000 0.00563 0.00733 -0.00082 16 5ZZ -0.02314 0.00000 0.00000 -0.02012 0.00080 17 5XY 0.00000 -0.00650 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01255 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01255 0.00000 0.00000 20 2 H 1S 0.09690 0.00000 0.13194 -0.06532 0.01097 21 2S -0.00597 0.00000 0.08200 -0.01502 0.00115 22 3PX 0.00000 0.00594 0.00000 0.00000 0.00000 23 3PY -0.01319 0.00000 -0.00358 0.00561 -0.00118 24 3PZ 0.01195 0.00000 0.00302 0.01309 -0.00067 25 3 H 1S 0.09690 -0.11427 -0.06597 -0.06532 0.01097 26 2S -0.00597 -0.07102 -0.04100 -0.01502 0.00115 27 3PX 0.01143 -0.00120 -0.00412 -0.00486 0.00102 28 3PY 0.00660 -0.00412 0.00356 -0.00281 0.00059 29 3PZ 0.01195 -0.00262 -0.00151 0.01309 -0.00067 30 4 H 1S 0.09690 0.11427 -0.06597 -0.06532 0.01097 31 2S -0.00597 0.07102 -0.04100 -0.01502 0.00115 32 3PX -0.01143 -0.00120 0.00412 0.00486 -0.00102 33 3PY 0.00660 0.00412 0.00356 -0.00281 0.00059 34 3PZ 0.01195 0.00262 -0.00151 0.01309 -0.00067 11 12 13 14 15 11 4PX 0.00103 12 4PY 0.00000 0.00103 13 4PZ 0.00000 0.00000 0.04461 14 5XX 0.00000 -0.00055 0.00259 0.00067 15 5YY 0.00000 0.00055 0.00259 0.00008 0.00067 16 5ZZ 0.00000 0.00000 -0.00766 -0.00012 -0.00012 17 5XY -0.00064 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00123 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00123 0.00000 0.00066 -0.00066 20 2 H 1S 0.00000 0.01296 -0.02147 -0.01014 0.00373 21 2S 0.00000 0.00806 -0.00550 -0.00465 0.00398 22 3PX 0.00058 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00035 0.00175 0.00053 0.00015 24 3PZ 0.00000 0.00030 0.00493 0.00005 0.00037 25 3 H 1S -0.01122 -0.00648 -0.02147 0.00027 -0.00667 26 2S -0.00698 -0.00403 -0.00550 0.00182 -0.00249 27 3PX -0.00012 -0.00041 -0.00151 -0.00008 -0.00051 28 3PY -0.00041 0.00035 -0.00087 -0.00036 0.00002 29 3PZ -0.00026 -0.00015 0.00493 0.00029 0.00013 30 4 H 1S 0.01122 -0.00648 -0.02147 0.00027 -0.00667 31 2S 0.00698 -0.00403 -0.00550 0.00182 -0.00249 32 3PX -0.00012 0.00041 0.00151 0.00008 0.00051 33 3PY 0.00041 0.00035 -0.00087 -0.00036 0.00002 34 3PZ 0.00026 -0.00015 0.00493 0.00029 0.00013 16 17 18 19 20 16 5ZZ 0.00185 17 5XY 0.00000 0.00039 18 5XZ 0.00000 0.00076 0.00147 19 5YZ 0.00000 0.00000 0.00000 0.00147 20 2 H 1S -0.00032 0.00000 0.00000 -0.01547 0.21389 21 2S 0.00090 0.00000 0.00000 -0.00961 0.10423 22 3PX 0.00000 -0.00036 -0.00070 0.00000 0.00000 23 3PY 0.00019 0.00000 0.00000 0.00042 -0.01031 24 3PZ -0.00101 0.00000 0.00000 -0.00035 0.00300 25 3 H 1S -0.00032 0.00694 0.01339 0.00773 -0.02995 26 2S 0.00090 0.00431 0.00832 0.00481 -0.04733 27 3PX -0.00017 0.00007 0.00014 0.00048 0.00002 28 3PY -0.00010 0.00025 0.00048 -0.00042 0.00733 29 3PZ -0.00101 0.00016 0.00031 0.00018 -0.00259 30 4 H 1S -0.00032 -0.00694 -0.01339 0.00773 -0.02995 31 2S 0.00090 -0.00431 -0.00832 0.00481 -0.04733 32 3PX 0.00017 0.00007 0.00014 -0.00048 -0.00002 33 3PY -0.00010 -0.00025 -0.00048 -0.00042 0.00733 34 3PZ -0.00101 -0.00016 -0.00031 0.00018 -0.00259 21 22 23 24 25 21 2S 0.06348 22 3PX 0.00000 0.00033 23 3PY -0.00303 0.00000 0.00081 24 3PZ 0.00173 0.00000 -0.00011 0.00070 25 3 H 1S -0.04733 -0.00634 -0.00369 -0.00259 0.21389 26 2S -0.03071 -0.00394 0.00109 -0.00174 0.10423 27 3PX -0.00291 -0.00007 -0.00046 -0.00011 0.00893 28 3PY 0.00287 -0.00023 -0.00046 0.00011 0.00515 29 3PZ -0.00174 -0.00015 0.00004 0.00057 0.00300 30 4 H 1S -0.04733 0.00634 -0.00369 -0.00259 -0.02995 31 2S -0.03071 0.00394 0.00109 -0.00174 -0.04733 32 3PX 0.00291 -0.00007 0.00046 0.00011 -0.00636 33 3PY 0.00287 0.00023 -0.00046 0.00011 -0.00364 34 3PZ -0.00174 0.00015 0.00004 0.00057 -0.00259 26 27 28 29 30 26 2S 0.06348 27 3PX 0.00262 0.00069 28 3PY 0.00151 0.00021 0.00045 29 3PZ 0.00173 0.00010 0.00006 0.00070 30 4 H 1S -0.04733 0.00636 -0.00364 -0.00259 0.21389 31 2S -0.03071 0.00103 -0.00396 -0.00174 0.10423 32 3PX -0.00103 -0.00066 -0.00012 -0.00004 -0.00893 33 3PY -0.00396 0.00012 0.00013 -0.00015 0.00515 34 3PZ -0.00174 0.00004 -0.00015 0.00057 0.00300 31 32 33 34 31 2S 0.06348 32 3PX -0.00262 0.00069 33 3PY 0.00151 -0.00021 0.00045 34 3PZ 0.00173 -0.00010 0.00006 0.00070 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06115 2 2S -0.02689 0.40180 3 2PX 0.00000 0.00000 0.46804 4 2PY 0.00000 0.00000 0.00000 0.46804 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64410 6 3S -0.03367 0.33577 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11626 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11626 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23896 10 4S -0.00052 0.00532 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00372 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00372 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.02844 14 5XX -0.00071 -0.00265 0.00000 0.00000 0.00000 15 5YY -0.00071 -0.00265 0.00000 0.00000 0.00000 16 5ZZ -0.00040 -0.01223 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00174 0.02692 0.00000 0.08396 0.01159 21 2S 0.00003 -0.00136 0.00000 0.03122 0.00146 22 3PX 0.00000 0.00000 0.00184 0.00000 0.00000 23 3PY -0.00034 0.00407 0.00000 0.00237 0.00158 24 3PZ -0.00008 0.00105 0.00000 0.00112 0.00145 25 3 H 1S -0.00174 0.02692 0.06297 0.02099 0.01159 26 2S 0.00003 -0.00136 0.02342 0.00781 0.00146 27 3PX -0.00026 0.00305 0.00050 0.00174 0.00119 28 3PY -0.00009 0.00102 0.00174 0.00024 0.00040 29 3PZ -0.00008 0.00105 0.00084 0.00028 0.00145 30 4 H 1S -0.00174 0.02692 0.06297 0.02099 0.01159 31 2S 0.00003 -0.00136 0.02342 0.00781 0.00146 32 3PX -0.00026 0.00305 0.00050 0.00174 0.00119 33 3PY -0.00009 0.00102 0.00174 0.00024 0.00040 34 3PZ -0.00008 0.00105 0.00084 0.00028 0.00145 6 7 8 9 10 6 3S 0.47848 7 3PX 0.00000 0.10709 8 3PY 0.00000 0.00000 0.10709 9 3PZ 0.00000 0.00000 0.00000 0.32981 10 4S 0.00721 0.00000 0.00000 0.00000 0.00279 11 4PX 0.00000 0.00688 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00688 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.07915 0.00000 14 5XX -0.00170 0.00000 0.00000 0.00000 -0.00033 15 5YY -0.00170 0.00000 0.00000 0.00000 -0.00033 16 5ZZ -0.01551 0.00000 0.00000 0.00000 0.00032 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03940 0.00000 0.06827 0.01286 0.00348 21 2S -0.00420 0.00000 0.04119 0.00287 0.00083 22 3PX 0.00000 0.00143 0.00000 0.00000 0.00000 23 3PY 0.00263 0.00000 0.00013 0.00059 0.00006 24 3PZ 0.00091 0.00000 0.00032 0.00264 -0.00001 25 3 H 1S 0.03940 0.05120 0.01707 0.01286 0.00348 26 2S -0.00420 0.03089 0.01030 0.00287 0.00083 27 3PX 0.00197 -0.00004 0.00049 0.00044 0.00005 28 3PY 0.00066 0.00049 0.00061 0.00015 0.00002 29 3PZ 0.00091 0.00024 0.00008 0.00264 -0.00001 30 4 H 1S 0.03940 0.05120 0.01707 0.01286 0.00348 31 2S -0.00420 0.03089 0.01030 0.00287 0.00083 32 3PX 0.00197 -0.00004 0.00049 0.00044 0.00005 33 3PY 0.00066 0.00049 0.00061 0.00015 0.00002 34 3PZ 0.00091 0.00024 0.00008 0.00264 -0.00001 11 12 13 14 15 11 4PX 0.00103 12 4PY 0.00000 0.00103 13 4PZ 0.00000 0.00000 0.04461 14 5XX 0.00000 0.00000 0.00000 0.00067 15 5YY 0.00000 0.00000 0.00000 0.00003 0.00067 16 5ZZ 0.00000 0.00000 0.00000 -0.00004 -0.00004 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00341 0.00215 -0.00146 0.00174 21 2S 0.00000 0.00379 0.00098 -0.00176 0.00177 22 3PX 0.00007 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00002 0.00003 -0.00007 -0.00005 24 3PZ 0.00000 0.00000 0.00052 0.00000 0.00010 25 3 H 1S 0.00256 0.00085 0.00215 0.00010 -0.00150 26 2S 0.00284 0.00095 0.00098 0.00078 -0.00099 27 3PX -0.00001 0.00001 0.00002 -0.00001 -0.00012 28 3PY 0.00001 0.00004 0.00001 -0.00010 0.00000 29 3PZ 0.00000 0.00000 0.00052 0.00006 0.00001 30 4 H 1S 0.00256 0.00085 0.00215 0.00010 -0.00150 31 2S 0.00284 0.00095 0.00098 0.00078 -0.00099 32 3PX -0.00001 0.00001 0.00002 -0.00001 -0.00012 33 3PY 0.00001 0.00004 0.00001 -0.00010 0.00000 34 3PZ 0.00000 0.00000 0.00052 0.00006 0.00001 16 17 18 19 20 16 5ZZ 0.00185 17 5XY 0.00000 0.00039 18 5XZ 0.00000 0.00000 0.00147 19 5YZ 0.00000 0.00000 0.00000 0.00147 20 2 H 1S -0.00006 0.00000 0.00000 0.00329 0.21389 21 2S 0.00035 0.00000 0.00000 0.00042 0.06861 22 3PX 0.00000 -0.00012 0.00009 0.00000 0.00000 23 3PY -0.00004 0.00000 0.00000 0.00010 0.00000 24 3PZ 0.00006 0.00000 0.00000 -0.00007 0.00000 25 3 H 1S -0.00006 0.00168 0.00247 0.00082 -0.00095 26 2S 0.00035 0.00021 0.00031 0.00010 -0.00877 27 3PX -0.00003 0.00001 0.00002 0.00008 0.00000 28 3PY -0.00001 -0.00002 0.00008 0.00001 0.00024 29 3PZ 0.00006 0.00003 -0.00005 -0.00002 0.00000 30 4 H 1S -0.00006 0.00168 0.00247 0.00082 -0.00095 31 2S 0.00035 0.00021 0.00031 0.00010 -0.00877 32 3PX -0.00003 0.00001 0.00002 0.00008 0.00000 33 3PY -0.00001 -0.00002 0.00008 0.00001 0.00024 34 3PZ 0.00006 0.00003 -0.00005 -0.00002 0.00000 21 22 23 24 25 21 2S 0.06348 22 3PX 0.00000 0.00033 23 3PY 0.00000 0.00000 0.00081 24 3PZ 0.00000 0.00000 0.00000 0.00070 25 3 H 1S -0.00877 0.00012 0.00012 0.00000 0.21389 26 2S -0.01410 0.00023 -0.00011 0.00000 0.06861 27 3PX -0.00017 0.00000 0.00001 0.00000 0.00000 28 3PY 0.00029 0.00001 0.00002 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00877 0.00012 0.00012 0.00000 -0.00095 31 2S -0.01410 0.00023 -0.00011 0.00000 -0.00877 32 3PX -0.00017 0.00000 0.00001 0.00000 0.00024 33 3PY 0.00029 0.00001 0.00002 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.06348 27 3PX 0.00000 0.00069 28 3PY 0.00000 0.00000 0.00045 29 3PZ 0.00000 0.00000 0.00000 0.00070 30 4 H 1S -0.00877 0.00024 0.00000 0.00000 0.21389 31 2S -0.01410 0.00012 0.00000 0.00000 0.06861 32 3PX 0.00012 0.00003 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.06348 32 3PX 0.00000 0.00069 33 3PY 0.00000 0.00000 0.00045 34 3PZ 0.00000 0.00000 0.00000 0.00070 Gross orbital populations: 1 1 1 N 1S 1.99183 2 2S 0.79057 3 2PX 0.76880 4 2PY 0.76880 5 2PZ 0.95971 6 3S 0.88509 7 3PX 0.39723 8 3PY 0.39723 9 3PZ 0.70480 10 4S 0.02751 11 4PX 0.02249 12 4PY 0.02249 13 4PZ 0.16326 14 5XX -0.00637 15 5YY -0.00637 16 5ZZ -0.02513 17 5XY 0.00411 18 5XZ 0.00722 19 5YZ 0.00722 20 2 H 1S 0.51734 21 2S 0.16417 22 3PX 0.00435 23 3PY 0.01192 24 3PZ 0.00871 25 3 H 1S 0.51734 26 2S 0.16417 27 3PX 0.01003 28 3PY 0.00624 29 3PZ 0.00871 30 4 H 1S 0.51734 31 2S 0.16417 32 3PX 0.01003 33 3PY 0.00624 34 3PZ 0.00871 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.819288 0.353741 0.353741 0.353741 2 H 0.353741 0.416434 -0.031839 -0.031839 3 H 0.353741 -0.031839 0.416434 -0.031839 4 H 0.353741 -0.031839 -0.031839 0.416434 Mulliken charges: 1 1 N -0.880511 2 H 0.293504 3 H 0.293504 4 H 0.293504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.520637 2 H 0.173534 3 H 0.173543 4 H 0.173543 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000018 Electronic spatial extent (au): = 27.3329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7662 Tot= 1.7662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3092 YY= -6.3092 ZZ= -9.8404 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1771 YY= 1.1771 ZZ= -2.3541 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9219 ZZZ= -1.7779 XYY= 0.0000 XXY= -0.9219 XXZ= -0.8998 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8998 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7121 YYYY= -10.7121 ZZZZ= -15.1581 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3280 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5707 XXZZ= -4.3984 YYZZ= -4.3984 XXYZ= 0.3280 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190514390228D+01 E-N=-1.554883401146D+02 KE= 5.598274623541D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.324984 21.959326 2 O -0.857768 1.832797 3 O -0.469175 1.322928 4 O -0.469175 1.322929 5 O -0.268227 1.553393 6 V 0.016123 0.554423 7 V 0.089493 0.407945 8 V 0.089495 0.407947 9 V 0.118524 0.491417 10 V 0.195510 0.933997 11 V 0.195511 0.933995 12 V 0.252092 1.048815 13 V 0.828374 2.476152 14 V 0.828374 2.476149 15 V 0.879243 2.833339 16 V 0.913981 2.268684 17 V 0.913982 2.268681 18 V 1.060081 2.524321 19 V 1.124494 2.103051 20 V 1.411502 2.421524 21 V 1.411502 2.421524 22 V 1.852706 2.910333 23 V 2.067952 2.908093 24 V 2.240519 3.211114 25 V 2.240519 3.211112 26 V 2.390034 3.520634 27 V 2.390035 3.520635 28 V 2.758882 3.673108 29 V 2.956658 3.944649 30 V 2.956659 3.944649 31 V 3.265242 5.869331 32 V 3.405634 5.369109 33 V 3.405634 5.369109 34 V 3.963304 8.781964 Total kinetic energy from orbitals= 5.598274623541D+01 Exact polarizability: 10.233 0.000 10.233 0.000 0.000 12.357 Approx polarizability: 12.441 0.000 12.441 0.000 0.000 13.069 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 --- -0.2194 -0.1785 -0.0058 20.6664 20.6917 30.8835 Low frequencies --- 1000.9070 1673.7928 1673.7929 Diagonal vibrational polarizability: 0.2828599 0.2828530 6.4613057 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A E E Frequencies -- 1000.9070 1673.7928 1673.7929 Red. masses -- 1.1840 1.0684 1.0684 Frc consts -- 0.6989 1.7635 1.7635 IR Inten -- 240.3136 28.6250 28.6242 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 -0.20 -0.54 0.77 0.00 0.00 0.00 0.13 0.24 3 1 0.17 0.10 -0.54 0.09 -0.39 0.21 0.39 -0.54 -0.12 4 1 -0.17 0.10 -0.54 0.09 0.39 -0.21 -0.39 -0.54 -0.12 4 5 6 A E E Frequencies -- 3484.4375 3627.2885 3627.2888 Red. masses -- 1.0242 1.0912 1.0912 Frc consts -- 7.3267 8.4593 8.4593 IR Inten -- 2.6584 3.8608 3.8605 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.55 0.16 0.00 -0.76 0.28 0.02 0.00 0.00 3 1 0.48 0.28 0.16 -0.34 -0.18 -0.14 -0.57 -0.34 -0.24 4 1 -0.48 0.28 0.16 0.34 -0.18 -0.14 -0.57 0.34 0.24 ------------------- - 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 -- 6.02488 6.02488 9.73220 X -0.37139 0.92848 0.00000 Y 0.92848 0.37139 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.37603 14.37603 8.89972 Rotational constants (GHZ): 299.54830 299.54830 185.44026 Zero-point vibrational energy 90243.3 (Joules/Mol) 21.56867 (Kcal/Mol) Vibrational temperatures: 1440.08 2408.21 2408.21 5013.32 5218.85 (Kelvin) 5218.85 Zero-point correction= 0.034372 (Hartree/Particle) Thermal correction to Energy= 0.037246 Thermal correction to Enthalpy= 0.038190 Thermal correction to Gibbs Free Energy= 0.016337 Sum of electronic and zero-point Energies= -56.532613 Sum of electronic and thermal Energies= -56.529739 Sum of electronic and thermal Enthalpies= -56.528795 Sum of electronic and thermal Free Energies= -56.550648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.372 6.418 45.995 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.449 Vibrational 21.595 0.457 0.104 Q Log10(Q) Ln(Q) Total Bot 0.306018D-07 -7.514254 -17.302208 Total V=0 0.197549D+09 8.295676 19.101500 Vib (Bot) 0.156251D-15 -15.806177 -36.395069 Vib (V=0) 0.100868D+01 0.003752 0.008639 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.709216D+02 1.850779 4.261575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000090 -0.000110165 2 1 0.000000052 -0.000028601 0.000036746 3 1 0.000024675 0.000014300 0.000036710 4 1 -0.000024726 0.000014211 0.000036710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110165 RMS 0.000039398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.66500 Y1 0.00000 0.66500 Z1 0.00000 0.00000 0.19607 X2 -0.06250 -0.00001 0.00000 0.05945 Y2 -0.00001 -0.38083 0.11409 0.00001 0.41226 Z2 0.00000 0.16865 -0.06536 0.00000 -0.13462 X3 -0.30126 -0.13783 -0.09880 0.00153 0.00356 Y3 -0.13784 -0.14208 -0.05705 -0.03342 -0.01572 Z3 -0.14605 -0.08433 -0.06536 0.01372 0.01026 X4 -0.30124 0.13784 0.09881 0.00153 -0.00356 Y4 0.13784 -0.14209 -0.05704 0.03342 -0.01571 Z4 0.14606 -0.08432 -0.06536 -0.01372 0.01026 Z2 X3 Y3 Z3 X4 Z2 0.06457 X3 -0.00203 0.32406 Y3 -0.01702 0.15277 0.14765 Z3 0.00039 0.11658 0.06731 0.06457 X4 0.00203 -0.02433 0.01849 0.01575 0.32405 Y4 -0.01702 -0.01849 0.01015 0.00675 -0.15277 Z4 0.00039 -0.01575 0.00675 0.00039 -0.11658 Y4 Z4 Y4 0.14766 Z4 0.06730 0.06457 ITU= 0 Eigenvalues --- 0.08510 0.13574 0.13574 0.54503 0.89692 Eigenvalues --- 0.89692 Angle between quadratic step and forces= 47.81 degrees. ClnCor: largest displacement from symmetrization is 1.22D-07 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 4. TrRot= 0.000000 0.000000 -0.000184 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.20480 -0.00011 0.00000 -0.00045 -0.00063 0.20416 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.79412 -0.00003 0.00000 0.00016 0.00016 1.79428 Z2 -0.47786 0.00004 0.00000 0.00039 0.00021 -0.47764 X3 -1.55376 0.00002 0.00000 -0.00014 -0.00014 -1.55389 Y3 -0.89706 0.00001 0.00000 -0.00008 -0.00008 -0.89714 Z3 -0.47786 0.00004 0.00000 0.00039 0.00021 -0.47764 X4 1.55376 -0.00002 0.00000 0.00014 0.00014 1.55389 Y4 -0.89706 0.00001 0.00000 -0.00008 -0.00008 -0.89714 Z4 -0.47786 0.00004 0.00000 0.00039 0.00021 -0.47764 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-3.946669D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31+G(d,p)|H3N1|SLY116|01- May-2018|0||# freq b3lyp/6-31+g(d,p) geom=connectivity pop=full||ammon ia opt||0,1|N,0.,-0.0000001,0.108373|H,0.,0.949409,-0.25287|H,-0.82221 23992,-0.47470465,-0.25287|H,0.8222123992,-0.47470465,-0.25287||Versio n=EM64W-G09RevD.01|State=1-A|HF=-56.5669846|RMSD=8.790e-010|RMSF=3.940 e-005|ZeroPoint=0.0343719|Thermal=0.0372459|Dipole=0.,0.,-0.6948957|Di poleDeriv=-0.4217942,0.0000004,0.,-0.0000004,-0.4218057,0.0000198,0.,- 0.0000124,-0.7183119,0.1920706,-0.0000019,-0.0000096,-0.0000017,0.0891 299,0.1184329,-0.0000014,0.1512197,0.2394015,0.1148618,-0.044571,-0.10 2567,-0.0445736,0.1663381,-0.0592295,-0.1309519,-0.075608,0.2394284,0. 1148649,0.0445725,0.1025766,0.0445757,0.166335,-0.0592129,0.1309533,-0 .0756056,0.2394284|Polar=10.2329345,0.,10.2330808,0.,-0.0004991,12.356 6378|PG=C03 [C3(N1),X(H3)]|NImag=0||0.66500091,0.,0.66499929,0.,-0.000 00278,0.19607208,-0.06250346,-0.00000869,-0.00000474,0.05945107,-0.000 00869,-0.38082936,0.11409120,0.00000763,0.41225757,-0.00000343,0.16864 962,-0.06535696,0.00000436,-0.13461732,0.06456983,-0.30125587,-0.13783 469,-0.09880274,0.00152732,0.00356068,-0.00202775,0.32406250,-0.137835 06,-0.14207746,-0.05704902,-0.03342126,-0.01571514,-0.01701593,0.15276 589,0.14764602,-0.14605230,-0.08432708,-0.06535715,0.01372274,0.010263 20,0.00039351,0.11657985,0.06731244,0.06456976,-0.30124082,0.13784338, 0.09880748,0.00152548,-0.00355963,0.00202682,-0.02433453,0.01848992,0. 01575010,0.32404928,0.13784375,-0.14209251,-0.05704081,0.03342232,-0.0 1571331,-0.01701584,-0.01849203,0.01014671,0.00675188,-0.15277353,0.14 765924,0.14605573,-0.08432114,-0.06535715,-0.01372235,0.01026405,0.000 39351,-0.01574956,0.00675264,0.00039351,-0.11658421,0.06730489,0.06456 976||0.,-0.00000009,0.00011017,-0.00000005,0.00002860,-0.00003675,-0.0 0002467,-0.00001430,-0.00003671,0.00002473,-0.00001421,-0.00003671|||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 01 17:00:44 2018.