Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1812. 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 15-Mar-2019 ****************************************** %chk=H:\computational_lab\molecullar_modelling_2_2019\zn4318_n2_optin_pop_cam.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq cam-b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultraf ine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------- n2 optim -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.546 N 0. 0. -0.546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 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 0.546000 2 7 0 0.000000 0.000000 -0.546000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546000 2 7 0 0.000000 0.000000 -0.546000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5310951 60.5310951 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7451311547 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 5.98D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1103406. 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(RCAM-B3LYP) = -109.478918538 A.U. after 9 cycles NFock= 9 Conv=0.84D-09 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.51794 -14.51606 -1.21152 -0.62084 -0.53365 Alpha occ. eigenvalues -- -0.53365 -0.49793 Alpha virt. eigenvalues -- 0.04410 0.04410 0.47643 0.64695 0.66438 Alpha virt. eigenvalues -- 0.66438 0.70298 0.81655 0.81655 0.87260 Alpha virt. eigenvalues -- 1.31691 1.51668 1.51668 1.63522 1.63522 Alpha virt. eigenvalues -- 2.02333 2.02333 2.48863 2.68286 2.68286 Alpha virt. eigenvalues -- 2.91870 3.36388 3.66946 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.51794 -14.51606 -1.21152 -0.62084 -0.53365 1 1 N 1S 0.70192 0.70214 -0.16164 -0.15167 0.00000 2 2S 0.02479 0.02468 0.33781 0.33119 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45340 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00125 -0.00231 -0.23079 0.21894 0.00000 6 3S 0.00198 0.00526 0.19175 0.52724 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23201 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00044 -0.00148 -0.03169 0.07089 0.00000 10 4XX -0.00567 -0.00603 -0.01445 -0.00173 0.00000 11 4YY -0.00567 -0.00603 -0.01445 -0.00173 0.00000 12 4ZZ -0.00575 -0.00398 0.02068 -0.03417 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.04008 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70192 -0.70214 -0.16164 0.15167 0.00000 17 2S 0.02479 -0.02468 0.33781 -0.33119 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45340 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00125 -0.00231 0.23079 0.21894 0.00000 21 3S 0.00198 -0.00526 0.19175 -0.52724 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23201 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00044 -0.00148 0.03169 0.07089 0.00000 25 4XX -0.00567 0.00603 -0.01445 0.00173 0.00000 26 4YY -0.00567 0.00603 -0.01445 0.00173 0.00000 27 4ZZ -0.00575 0.00398 0.02068 0.03417 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.04008 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.53365 -0.49793 0.04410 0.04410 0.47643 1 1 N 1S 0.00000 -0.05839 0.00000 0.00000 -0.09832 2 2S 0.00000 0.10330 0.00000 0.00000 0.23923 3 2PX 0.00000 0.00000 0.49630 0.00000 0.00000 4 2PY 0.45340 0.00000 0.00000 0.49630 0.00000 5 2PZ 0.00000 0.45919 0.00000 0.00000 -0.09709 6 3S 0.00000 0.34399 0.00000 0.00000 4.07960 7 3PX 0.00000 0.00000 0.58380 0.00000 0.00000 8 3PY 0.23201 0.00000 0.00000 0.58380 0.00000 9 3PZ 0.00000 0.19286 0.00000 0.00000 -2.68270 10 4XX 0.00000 0.00251 0.00000 0.00000 -0.00187 11 4YY 0.00000 0.00251 0.00000 0.00000 -0.00187 12 4ZZ 0.00000 -0.03016 0.00000 0.00000 0.05577 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01231 0.00000 0.00000 15 4YZ -0.04008 0.00000 0.00000 0.01231 0.00000 16 2 N 1S 0.00000 -0.05839 0.00000 0.00000 0.09832 17 2S 0.00000 0.10330 0.00000 0.00000 -0.23923 18 2PX 0.00000 0.00000 -0.49630 0.00000 0.00000 19 2PY 0.45340 0.00000 0.00000 -0.49630 0.00000 20 2PZ 0.00000 -0.45919 0.00000 0.00000 -0.09709 21 3S 0.00000 0.34399 0.00000 0.00000 -4.07960 22 3PX 0.00000 0.00000 -0.58380 0.00000 0.00000 23 3PY 0.23201 0.00000 0.00000 -0.58380 0.00000 24 3PZ 0.00000 -0.19286 0.00000 0.00000 -2.68270 25 4XX 0.00000 0.00251 0.00000 0.00000 0.00187 26 4YY 0.00000 0.00251 0.00000 0.00000 0.00187 27 4ZZ 0.00000 -0.03016 0.00000 0.00000 -0.05577 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01231 0.00000 0.00000 30 4YZ 0.04008 0.00000 0.00000 0.01231 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.64695 0.66438 0.66438 0.70298 0.81655 1 1 N 1S 0.02773 0.00000 0.00000 0.01079 0.00000 2 2S 0.44730 0.00000 0.00000 -0.73753 0.00000 3 2PX 0.00000 0.00000 0.62905 0.00000 -0.69198 4 2PY 0.00000 0.62905 0.00000 0.00000 0.00000 5 2PZ -0.36451 0.00000 0.00000 -0.37173 0.00000 6 3S -0.28869 0.00000 0.00000 1.04369 0.00000 7 3PX 0.00000 0.00000 -0.62692 0.00000 1.22110 8 3PY 0.00000 -0.62692 0.00000 0.00000 0.00000 9 3PZ 0.90969 0.00000 0.00000 0.36546 0.00000 10 4XX 0.04740 0.00000 0.00000 -0.15236 0.00000 11 4YY 0.04740 0.00000 0.00000 -0.15236 0.00000 12 4ZZ 0.14682 0.00000 0.00000 -0.18069 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08391 0.00000 -0.05338 15 4YZ 0.00000 -0.08391 0.00000 0.00000 0.00000 16 2 N 1S 0.02773 0.00000 0.00000 0.01079 0.00000 17 2S 0.44730 0.00000 0.00000 -0.73753 0.00000 18 2PX 0.00000 0.00000 0.62905 0.00000 0.69198 19 2PY 0.00000 0.62905 0.00000 0.00000 0.00000 20 2PZ 0.36451 0.00000 0.00000 0.37173 0.00000 21 3S -0.28869 0.00000 0.00000 1.04369 0.00000 22 3PX 0.00000 0.00000 -0.62692 0.00000 -1.22110 23 3PY 0.00000 -0.62692 0.00000 0.00000 0.00000 24 3PZ -0.90969 0.00000 0.00000 -0.36546 0.00000 25 4XX 0.04740 0.00000 0.00000 -0.15236 0.00000 26 4YY 0.04740 0.00000 0.00000 -0.15236 0.00000 27 4ZZ 0.14682 0.00000 0.00000 -0.18069 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08391 0.00000 -0.05338 30 4YZ 0.00000 0.08391 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.81655 0.87260 1.31691 1.51668 1.51668 1 1 N 1S 0.00000 -0.07060 -0.01899 0.00000 0.00000 2 2S 0.00000 -0.27398 -1.26947 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.69198 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.71998 0.29598 0.00000 0.00000 6 3S 0.00000 1.62320 7.04863 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.22110 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.17888 -3.17023 0.00000 0.00000 10 4XX 0.00000 -0.01872 -0.23878 0.00000 0.56324 11 4YY 0.00000 -0.01872 -0.23878 0.00000 -0.56324 12 4ZZ 0.00000 -0.31955 0.03413 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65037 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.05338 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.07060 0.01899 0.00000 0.00000 17 2S 0.00000 0.27398 1.26947 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.69198 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.71998 0.29598 0.00000 0.00000 21 3S 0.00000 -1.62320 -7.04863 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.22110 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.17888 -3.17023 0.00000 0.00000 25 4XX 0.00000 0.01872 0.23878 0.00000 0.56324 26 4YY 0.00000 0.01872 0.23878 0.00000 -0.56324 27 4ZZ 0.00000 0.31955 -0.03413 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65037 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.05338 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.63522 1.63522 2.02333 2.02333 2.48863 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.13283 2 2S 0.00000 0.00000 0.00000 0.00000 0.33940 3 2PX 0.00000 0.27016 0.00000 0.00000 0.00000 4 2PY 0.27016 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.53990 7 3PX 0.00000 -0.05888 0.00000 0.00000 0.00000 8 3PY -0.05888 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57277 10 4XX 0.00000 0.00000 0.00000 0.67711 0.67973 11 4YY 0.00000 0.00000 0.00000 -0.67711 0.67973 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55650 13 4XY 0.00000 0.00000 0.78186 0.00000 0.00000 14 4XZ 0.00000 0.59917 0.00000 0.00000 0.00000 15 4YZ 0.59917 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.13283 17 2S 0.00000 0.00000 0.00000 0.00000 0.33940 18 2PX 0.00000 0.27016 0.00000 0.00000 0.00000 19 2PY 0.27016 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33000 21 3S 0.00000 0.00000 0.00000 0.00000 -0.53990 22 3PX 0.00000 -0.05888 0.00000 0.00000 0.00000 23 3PY -0.05888 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.57277 25 4XX 0.00000 0.00000 0.00000 -0.67711 0.67973 26 4YY 0.00000 0.00000 0.00000 0.67711 0.67973 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55650 28 4XY 0.00000 0.00000 -0.78186 0.00000 0.00000 29 4XZ 0.00000 -0.59917 0.00000 0.00000 0.00000 30 4YZ -0.59917 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.68286 2.68286 2.91870 3.36388 3.66946 1 1 N 1S 0.00000 0.00000 0.00598 -0.24083 -0.35552 2 2S 0.00000 0.00000 0.50652 1.29465 0.52812 3 2PX -0.25528 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.25528 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.12713 -0.14212 0.42926 6 3S 0.00000 0.00000 3.23139 0.80446 4.05405 7 3PX -0.48994 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48994 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.70982 0.06361 -1.27064 10 4XX 0.00000 0.00000 -0.50166 -0.78334 -1.08235 11 4YY 0.00000 0.00000 -0.50166 -0.78334 -1.08235 12 4ZZ 0.00000 0.00000 1.34342 -1.11432 -1.19677 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.12273 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.12273 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00598 -0.24083 0.35552 17 2S 0.00000 0.00000 -0.50652 1.29465 -0.52812 18 2PX 0.25528 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.25528 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.12713 0.14212 0.42926 21 3S 0.00000 0.00000 -3.23139 0.80446 -4.05405 22 3PX 0.48994 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.48994 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.70982 -0.06361 -1.27064 25 4XX 0.00000 0.00000 0.50166 -0.78334 1.08235 26 4YY 0.00000 0.00000 0.50166 -0.78334 1.08235 27 4ZZ 0.00000 0.00000 -1.34342 -1.11432 1.19677 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.12273 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.12273 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07647 2 2S -0.15227 0.47139 3 2PX 0.00000 0.00000 0.41114 4 2PY 0.00000 0.00000 0.00000 0.41114 5 2PZ -0.05043 0.08379 0.00000 0.00000 0.62412 6 3S -0.25193 0.55020 0.00000 0.00000 0.45824 7 3PX 0.00000 0.00000 0.21039 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21039 0.00000 9 3PZ -0.03524 0.06534 0.00000 0.00000 0.22279 10 4XX -0.01153 -0.01097 0.00000 0.00000 0.00826 11 4YY -0.01153 -0.01097 0.00000 0.00000 0.00826 12 4ZZ -0.00645 -0.01537 0.00000 0.00000 -0.05217 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03635 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03635 0.00000 16 2 N 1S 0.01246 -0.02066 0.00000 0.00000 0.08889 17 2S -0.02066 0.03021 0.00000 0.00000 -0.20603 18 2PX 0.00000 0.00000 0.41114 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41114 0.00000 20 2PZ -0.08889 0.20603 0.00000 0.00000 -0.43236 21 3S 0.05317 -0.14878 0.00000 0.00000 -0.00344 22 3PX 0.00000 0.00000 0.21039 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21039 0.00000 24 3PZ -0.01193 0.02842 0.00000 0.00000 -0.16070 25 4XX 0.00436 -0.00808 0.00000 0.00000 0.00972 26 4YY 0.00436 -0.00808 0.00000 0.00000 0.00972 27 4ZZ -0.01601 0.03028 0.00000 0.00000 -0.02229 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03635 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03635 0.00000 6 7 8 9 10 6 3S 0.86621 7 3PX 0.00000 0.10766 8 3PY 0.00000 0.00000 0.10766 9 3PZ 0.19527 0.00000 0.00000 0.08645 10 4XX -0.00573 0.00000 0.00000 0.00165 0.00057 11 4YY -0.00573 0.00000 0.00000 0.00165 0.00057 12 4ZZ -0.04891 0.00000 0.00000 -0.01778 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01860 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01860 0.00000 0.00000 16 2 N 1S 0.05317 0.00000 0.00000 0.01193 0.00436 17 2S -0.14878 0.00000 0.00000 -0.02842 -0.00808 18 2PX 0.00000 0.21039 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21039 0.00000 0.00000 20 2PZ 0.00344 0.00000 0.00000 -0.16070 -0.00972 21 3S -0.24581 0.00000 0.00000 0.04580 -0.00194 22 3PX 0.00000 0.10766 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10766 0.00000 0.00000 24 3PZ -0.04580 0.00000 0.00000 -0.06634 -0.00211 25 4XX -0.00194 0.00000 0.00000 0.00211 0.00042 26 4YY -0.00194 0.00000 0.00000 0.00211 0.00042 27 4ZZ 0.02323 0.00000 0.00000 -0.00812 -0.00085 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01860 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01860 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00057 12 4ZZ -0.00052 0.00511 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00321 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00321 16 2 N 1S 0.00436 -0.01601 0.00000 0.00000 0.00000 17 2S -0.00808 0.03028 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03635 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03635 20 2PZ -0.00972 0.02229 0.00000 0.00000 0.00000 21 3S -0.00194 0.02323 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01860 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01860 24 3PZ -0.00211 0.00812 0.00000 0.00000 0.00000 25 4XX 0.00042 -0.00085 0.00000 0.00000 0.00000 26 4YY 0.00042 -0.00085 0.00000 0.00000 0.00000 27 4ZZ -0.00085 0.00037 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00321 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00321 16 17 18 19 20 16 2 N 1S 2.07647 17 2S -0.15227 0.47139 18 2PX 0.00000 0.00000 0.41114 19 2PY 0.00000 0.00000 0.00000 0.41114 20 2PZ 0.05043 -0.08379 0.00000 0.00000 0.62412 21 3S -0.25193 0.55020 0.00000 0.00000 -0.45824 22 3PX 0.00000 0.00000 0.21039 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21039 0.00000 24 3PZ 0.03524 -0.06534 0.00000 0.00000 0.22279 25 4XX -0.01153 -0.01097 0.00000 0.00000 -0.00826 26 4YY -0.01153 -0.01097 0.00000 0.00000 -0.00826 27 4ZZ -0.00645 -0.01537 0.00000 0.00000 0.05217 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03635 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03635 0.00000 21 22 23 24 25 21 3S 0.86621 22 3PX 0.00000 0.10766 23 3PY 0.00000 0.00000 0.10766 24 3PZ -0.19527 0.00000 0.00000 0.08645 25 4XX -0.00573 0.00000 0.00000 -0.00165 0.00057 26 4YY -0.00573 0.00000 0.00000 -0.00165 0.00057 27 4ZZ -0.04891 0.00000 0.00000 0.01778 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01860 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01860 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00057 27 4ZZ -0.00052 0.00511 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00321 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00321 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07647 2 2S -0.03384 0.47139 3 2PX 0.00000 0.00000 0.41114 4 2PY 0.00000 0.00000 0.00000 0.41114 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62412 6 3S -0.04330 0.42669 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10925 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10925 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11569 10 4XX -0.00058 -0.00698 0.00000 0.00000 0.00000 11 4YY -0.00058 -0.00698 0.00000 0.00000 0.00000 12 4ZZ -0.00033 -0.00978 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 N 1S 0.00000 -0.00050 0.00000 0.00000 -0.00457 17 2S -0.00050 0.00686 0.00000 0.00000 0.06291 18 2PX 0.00000 0.00000 0.05361 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05361 0.00000 20 2PZ -0.00457 0.06291 0.00000 0.00000 0.14958 21 3S 0.00381 -0.05756 0.00000 0.00000 0.00082 22 3PX 0.00000 0.00000 0.05297 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05297 0.00000 24 3PZ -0.00157 0.01612 0.00000 0.00000 0.01805 25 4XX 0.00001 -0.00100 0.00000 0.00000 -0.00154 26 4YY 0.00001 -0.00100 0.00000 0.00000 -0.00154 27 4ZZ -0.00201 0.01443 0.00000 0.00000 0.00978 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01077 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01077 0.00000 6 7 8 9 10 6 3S 0.86621 7 3PX 0.00000 0.10766 8 3PY 0.00000 0.00000 0.10766 9 3PZ 0.00000 0.00000 0.00000 0.08645 10 4XX -0.00384 0.00000 0.00000 0.00000 0.00057 11 4YY -0.00384 0.00000 0.00000 0.00000 0.00019 12 4ZZ -0.03278 0.00000 0.00000 0.00000 -0.00017 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 N 1S 0.00381 0.00000 0.00000 -0.00157 0.00001 17 2S -0.05756 0.00000 0.00000 0.01612 -0.00100 18 2PX 0.00000 0.05297 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05297 0.00000 0.00000 20 2PZ 0.00082 0.00000 0.00000 0.01805 -0.00154 21 3S -0.15651 0.00000 0.00000 -0.02771 -0.00064 22 3PX 0.00000 0.06855 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06855 0.00000 0.00000 24 3PZ -0.02771 0.00000 0.00000 -0.00410 -0.00104 25 4XX -0.00064 0.00000 0.00000 -0.00104 0.00008 26 4YY -0.00064 0.00000 0.00000 -0.00104 0.00003 27 4ZZ 0.01051 0.00000 0.00000 0.00340 -0.00023 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00421 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00421 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00057 12 4ZZ -0.00017 0.00511 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00321 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00321 16 2 N 1S 0.00001 -0.00201 0.00000 0.00000 0.00000 17 2S -0.00100 0.01443 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01077 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01077 20 2PZ -0.00154 0.00978 0.00000 0.00000 0.00000 21 3S -0.00064 0.01051 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00421 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00421 24 3PZ -0.00104 0.00340 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00023 0.00000 0.00000 0.00000 26 4YY 0.00008 -0.00023 0.00000 0.00000 0.00000 27 4ZZ -0.00023 0.00018 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00141 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141 16 17 18 19 20 16 2 N 1S 2.07647 17 2S -0.03384 0.47139 18 2PX 0.00000 0.00000 0.41114 19 2PY 0.00000 0.00000 0.00000 0.41114 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62412 21 3S -0.04330 0.42669 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10925 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10925 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11569 25 4XX -0.00058 -0.00698 0.00000 0.00000 0.00000 26 4YY -0.00058 -0.00698 0.00000 0.00000 0.00000 27 4ZZ -0.00033 -0.00978 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.86621 22 3PX 0.00000 0.10766 23 3PY 0.00000 0.00000 0.10766 24 3PZ 0.00000 0.00000 0.00000 0.08645 25 4XX -0.00384 0.00000 0.00000 0.00000 0.00057 26 4YY -0.00384 0.00000 0.00000 0.00000 0.00019 27 4ZZ -0.03278 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00057 27 4ZZ -0.00017 0.00511 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00321 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00321 Gross orbital populations: 1 1 1 N 1S 1.99303 2 2S 0.88076 3 2PX 0.63775 4 2PY 0.63775 5 2PZ 0.97331 6 3S 0.98123 7 3PX 0.34264 8 3PY 0.34264 9 3PZ 0.20424 10 4XX -0.01513 11 4YY -0.01513 12 4ZZ -0.00230 13 4XY 0.00000 14 4XZ 0.01960 15 4YZ 0.01960 16 2 N 1S 1.99303 17 2S 0.88076 18 2PX 0.63775 19 2PY 0.63775 20 2PZ 0.97331 21 3S 0.98123 22 3PX 0.34264 23 3PY 0.34264 24 3PZ 0.20424 25 4XX -0.01513 26 4YY -0.01513 27 4ZZ -0.00230 28 4XY 0.00000 29 4XZ 0.01960 30 4YZ 0.01960 Condensed to atoms (all electrons): 1 2 1 N 6.410751 0.589249 2 N 0.589249 6.410751 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.4570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0305 YY= -10.0305 ZZ= -11.6183 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5293 YY= 0.5293 ZZ= -1.0585 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9787 YYYY= -7.9787 ZZZZ= -30.1864 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6596 XXZZ= -5.9971 YYZZ= -5.9971 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.374513115468D+01 E-N=-3.032107475965D+02 KE= 1.085243607289D+02 Symmetry AG KE= 5.308123367342D+01 Symmetry B1G KE= 1.434948644289D-34 Symmetry B2G KE= 8.096334031111D-33 Symmetry B3G KE= 1.704580722860D-32 Symmetry AU KE= 4.788857079252D-34 Symmetry B1U KE= 4.863798606858D+01 Symmetry B2U KE= 3.402570493455D+00 Symmetry B3U KE= 3.402570493455D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.517938 21.952363 2 (SGU)--O -14.516061 21.972260 3 (SGG)--O -1.211516 2.570069 4 (SGU)--O -0.620838 2.346733 5 (PIU)--O -0.533650 1.701285 6 (PIU)--O -0.533650 1.701285 7 (SGG)--O -0.497931 2.018186 8 (PIG)--V 0.044097 2.036909 9 (PIG)--V 0.044097 2.036909 10 (SGU)--V 0.476429 1.558029 11 (SGG)--V 0.646955 1.493095 12 (PIU)--V 0.664378 2.324803 13 (PIU)--V 0.664378 2.324803 14 (SGG)--V 0.702985 2.067931 15 (PIG)--V 0.816552 2.727530 16 (PIG)--V 0.816552 2.727530 17 (SGU)--V 0.872600 3.536262 18 (SGU)--V 1.316910 2.971020 19 (DLTG)--V 1.516678 2.590109 20 (DLTG)--V 1.516678 2.590109 21 (PIU)--V 1.635216 3.018909 22 (PIU)--V 1.635216 3.018909 23 (DLTU)--V 2.023328 3.103336 24 (DLTU)--V 2.023328 3.103336 25 (SGG)--V 2.488630 4.124278 26 (PIG)--V 2.682856 3.953378 27 (PIG)--V 2.682856 3.953378 28 (SGU)--V 2.918700 6.011583 29 (SGG)--V 3.363882 8.442844 30 (SGU)--V 3.669461 9.672059 Total kinetic energy from orbitals= 1.085243607289D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: n2 optim Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99974 -14.29380 2 N 1 S Val( 2S) 1.61269 -0.70312 3 N 1 S Ryd( 3S) 0.02246 0.97766 4 N 1 S Ryd( 4S) 0.00002 3.44750 5 N 1 px Val( 2p) 0.99508 -0.21931 6 N 1 px Ryd( 3p) 0.00003 0.73318 7 N 1 py Val( 2p) 0.99508 -0.21931 8 N 1 py Ryd( 3p) 0.00003 0.73318 9 N 1 pz Val( 2p) 1.35257 -0.20988 10 N 1 pz Ryd( 3p) 0.00706 0.68268 11 N 1 dxy Ryd( 3d) 0.00000 1.77000 12 N 1 dxz Ryd( 3d) 0.00489 2.14085 13 N 1 dyz Ryd( 3d) 0.00489 2.14085 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.77000 15 N 1 dz2 Ryd( 3d) 0.00544 2.64508 16 N 2 S Cor( 1S) 1.99974 -14.29380 17 N 2 S Val( 2S) 1.61269 -0.70312 18 N 2 S Ryd( 3S) 0.02246 0.97766 19 N 2 S Ryd( 4S) 0.00002 3.44750 20 N 2 px Val( 2p) 0.99508 -0.21931 21 N 2 px Ryd( 3p) 0.00003 0.73318 22 N 2 py Val( 2p) 0.99508 -0.21931 23 N 2 py Ryd( 3p) 0.00003 0.73318 24 N 2 pz Val( 2p) 1.35257 -0.20988 25 N 2 pz Ryd( 3p) 0.00706 0.68268 26 N 2 dxy Ryd( 3d) 0.00000 1.77000 27 N 2 dxz Ryd( 3d) 0.00489 2.14085 28 N 2 dyz Ryd( 3d) 0.00489 2.14085 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.77000 30 N 2 dz2 Ryd( 3d) 0.00544 2.64508 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99974 4.95543 0.04483 7.00000 N 2 0.00000 1.99974 4.95543 0.04483 7.00000 ======================================================================= * Total * 0.00000 3.99949 9.91085 0.08966 14.00000 Natural Population -------------------------------------------------------- Core 3.99949 ( 99.9872% of 4) Valence 9.91085 ( 99.1085% of 10) Natural Minimal Basis 13.91034 ( 99.3596% of 14) Natural Rydberg Basis 0.08966 ( 0.6404% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.02) N 2 [core]2S( 1.61)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98533 0.01467 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99949 ( 99.987% of 4) Valence Lewis 9.98584 ( 99.858% of 10) ================== ============================ Total Lewis 13.98533 ( 99.895% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01467 ( 0.105% of 14) ================== ============================ Total non-Lewis 0.01467 ( 0.105% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.91%)p 1.56( 60.68%)d 0.01( 0.41%) 0.0000 -0.6120 0.1209 -0.0016 0.0000 0.0000 0.0000 0.0000 0.7773 -0.0502 0.0000 0.0000 0.0000 0.0000 -0.0640 ( 50.00%) 0.7071* N 2 s( 38.91%)p 1.56( 60.68%)d 0.01( 0.41%) 0.0000 -0.6120 0.1209 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.7773 0.0502 0.0000 0.0000 0.0000 0.0000 -0.0640 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.9975 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0699 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.9975 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0699 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0699 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0054 0.0000 0.0000 0.0000 0.0000 0.0699 0.0000 0.0000 4. (1.99974) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99974) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99292) LP ( 1) N 1 s( 62.35%)p 0.60( 37.59%)d 0.00( 0.06%) -0.0003 0.7882 0.0469 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6127 0.0227 0.0000 0.0000 0.0000 0.0000 -0.0239 7. (1.99292) LP ( 1) N 2 s( 62.35%)p 0.60( 37.59%)d 0.00( 0.06%) -0.0003 0.7882 0.0469 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6127 -0.0227 0.0000 0.0000 0.0000 0.0000 -0.0239 8. (0.00729) RY*( 1) N 1 s( 48.03%)p 1.03( 49.29%)d 0.06( 2.68%) 0.0000 0.0636 0.6882 0.0509 0.0000 0.0000 0.0000 0.0000 -0.1151 -0.6926 0.0000 0.0000 0.0000 0.0000 -0.1637 9. (0.00004) RY*( 2) N 1 s( 44.09%)p 0.68( 29.89%)d 0.59( 26.03%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 6.67%)p 3.38( 22.52%)d10.62( 70.82%) 18. (0.00729) RY*( 1) N 2 s( 48.03%)p 1.03( 49.29%)d 0.06( 2.68%) 0.0000 0.0636 0.6882 0.0509 0.0000 0.0000 0.0000 0.0000 0.1151 0.6926 0.0000 0.0000 0.0000 0.0000 -0.1637 19. (0.00004) RY*( 2) N 2 s( 44.09%)p 0.68( 29.89%)d 0.59( 26.03%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 6.67%)p 3.38( 22.52%)d10.62( 70.82%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.91%)p 1.56( 60.68%)d 0.01( 0.41%) ( 50.00%) -0.7071* N 2 s( 38.91%)p 1.56( 60.68%)d 0.01( 0.41%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.52 2.14 0.030 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.52 2.14 0.030 4. CR ( 1) N 1 / 18. RY*( 1) N 2 4.21 15.09 0.225 5. CR ( 1) N 2 / 8. RY*( 1) N 1 4.21 15.09 0.225 6. LP ( 1) N 1 / 18. RY*( 1) N 2 8.76 1.50 0.102 7. LP ( 1) N 2 / 8. RY*( 1) N 1 8.76 1.50 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.34465 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.53365 3. BD ( 3) N 1 - N 2 2.00000 -0.53365 4. CR ( 1) N 1 1.99974 -14.29454 18(v) 5. CR ( 1) N 2 1.99974 -14.29454 8(v) 6. LP ( 1) N 1 1.99292 -0.70651 18(v) 7. LP ( 1) N 2 1.99292 -0.70651 8(v) 8. RY*( 1) N 1 0.00729 0.79641 9. RY*( 2) N 1 0.00004 1.46950 10. RY*( 3) N 1 0.00000 0.73412 11. RY*( 4) N 1 0.00000 0.73412 12. RY*( 5) N 1 0.00000 3.40612 13. RY*( 6) N 1 0.00000 1.77000 14. RY*( 7) N 1 0.00000 2.13705 15. RY*( 8) N 1 0.00000 2.13705 16. RY*( 9) N 1 0.00000 1.77000 17. RY*( 10) N 1 0.00000 2.04155 18. RY*( 1) N 2 0.00729 0.79641 19. RY*( 2) N 2 0.00004 1.46950 20. RY*( 3) N 2 0.00000 0.73412 21. RY*( 4) N 2 0.00000 0.73412 22. RY*( 5) N 2 0.00000 3.40612 23. RY*( 6) N 2 0.00000 1.77000 24. RY*( 7) N 2 0.00000 2.13705 25. RY*( 8) N 2 0.00000 2.13705 26. RY*( 9) N 2 0.00000 1.77000 27. RY*( 10) N 2 0.00000 2.04155 28. BD*( 1) N 1 - N 2 0.00000 1.01186 29. BD*( 2) N 1 - N 2 0.00000 0.10077 30. BD*( 3) N 1 - N 2 0.00000 0.10077 ------------------------------- Total Lewis 13.98533 ( 99.8952%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01467 ( 0.1048%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 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 0.028719121 2 7 0.000000000 0.000000000 -0.028719121 ------------------------------------------------------------------- Cartesian Forces: Max 0.028719121 RMS 0.016580992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028719121 RMS 0.028719121 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 R1 1.85037 ITU= 0 Eigenvalues --- 1.85037 RFO step: Lambda=-4.45634555D-04 EMin= 1.85037111D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01097217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.75D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06358 0.02872 0.00000 0.01552 0.01552 2.07910 Item Value Threshold Converged? Maximum Force 0.028719 0.000450 NO RMS Force 0.028719 0.000300 NO Maximum Displacement 0.007758 0.001800 NO RMS Displacement 0.010972 0.001200 NO Predicted change in Energy=-2.228709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.550106 2 7 0 0.000000 0.000000 -0.550106 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.550106 2 7 0 0.000000 0.000000 -0.550106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.6309394 59.6309394 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5679133530 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 6.20D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\computational_lab\molecullar_modelling_2_2019\zn4318_n2_optin_pop_cam.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1103406. 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(RCAM-B3LYP) = -109.479154324 A.U. after 7 cycles NFock= 7 Conv=0.86D-09 -V/T= 2.0093 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 0.001928446 2 7 0.000000000 0.000000000 -0.001928446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928446 RMS 0.001113389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001928446 RMS 0.001928446 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= -2.36D-04 DEPred=-2.23D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 5.0454D-01 4.6551D-02 Trust test= 1.06D+00 RLast= 1.55D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.72654 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.72654 RFO step: Lambda= 0.00000000D+00 EMin= 1.72653715D+00 Quartic linear search produced a step of 0.07426. Iteration 1 RMS(Cart)= 0.00081485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.53D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07910 0.00193 0.00115 0.00000 0.00115 2.08025 Item Value Threshold Converged? Maximum Force 0.001928 0.000450 NO RMS Force 0.001928 0.000300 NO Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-1.075901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.550411 2 7 0 0.000000 0.000000 -0.550411 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.550411 2 7 0 0.000000 0.000000 -0.550411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.5648918 59.5648918 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5548577597 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 6.22D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\computational_lab\molecullar_modelling_2_2019\zn4318_n2_optin_pop_cam.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1103406. 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(RCAM-B3LYP) = -109.479155434 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0093 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 -0.000000200 2 7 0.000000000 0.000000000 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000200 RMS 0.000000116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000200 RMS 0.000000200 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 DE= -1.11D-06 DEPred=-1.08D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-03 DXNew= 5.0454D-01 3.4571D-03 Trust test= 1.03D+00 RLast= 1.15D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.72654 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.72654 RFO step: Lambda= 0.00000000D+00 EMin= 1.72653715D+00 Quartic linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.67D-24 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08025 0.00000 0.00000 0.00000 0.00000 2.08025 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.158904D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -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 0.550411 2 7 0 0.000000 0.000000 -0.550411 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.550411 2 7 0 0.000000 0.000000 -0.550411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.5648918 59.5648918 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.52004 -14.51830 -1.20627 -0.62328 -0.53073 Alpha occ. eigenvalues -- -0.53073 -0.49751 Alpha virt. eigenvalues -- 0.03981 0.03981 0.47284 0.64922 0.66617 Alpha virt. eigenvalues -- 0.66617 0.70264 0.81498 0.81498 0.86120 Alpha virt. eigenvalues -- 1.30752 1.51948 1.51948 1.62721 1.62721 Alpha virt. eigenvalues -- 2.01780 2.01780 2.48166 2.67400 2.67400 Alpha virt. eigenvalues -- 2.90013 3.36200 3.66209 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.52004 -14.51830 -1.20627 -0.62328 -0.53073 1 1 N 1S 0.70194 0.70213 -0.16091 -0.15196 0.00000 2 2S 0.02476 0.02459 0.33810 0.33284 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45298 5 2PZ -0.00123 -0.00222 -0.22900 0.21681 0.00000 6 3S 0.00196 0.00509 0.19367 0.52664 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23377 9 3PZ 0.00044 -0.00141 -0.03215 0.06971 0.00000 10 4XX -0.00565 -0.00600 -0.01427 -0.00184 0.00000 11 4YY -0.00565 -0.00600 -0.01427 -0.00184 0.00000 12 4ZZ -0.00574 -0.00402 0.02052 -0.03412 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 -0.03988 16 2 N 1S 0.70194 -0.70213 -0.16091 0.15196 0.00000 17 2S 0.02476 -0.02459 0.33810 -0.33284 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45298 20 2PZ 0.00123 -0.00222 0.22900 0.21681 0.00000 21 3S 0.00196 -0.00509 0.19367 -0.52664 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23377 24 3PZ -0.00044 -0.00141 0.03215 0.06971 0.00000 25 4XX -0.00565 0.00600 -0.01427 0.00184 0.00000 26 4YY -0.00565 0.00600 -0.01427 0.00184 0.00000 27 4ZZ -0.00574 0.00402 0.02052 0.03412 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00016 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 N 1S 0.00376 0.00000 0.00000 -0.00149 0.00001 17 2S -0.05700 0.00000 0.00000 0.01583 -0.00095 18 2PX 0.00000 0.05270 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05270 0.00000 0.00000 20 2PZ 0.00053 0.00000 0.00000 0.01900 -0.00147 21 3S -0.15486 0.00000 0.00000 -0.02844 -0.00063 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.02844 0.00000 0.00000 -0.00352 -0.00101 25 4XX -0.00063 0.00000 0.00000 -0.00101 0.00007 26 4YY -0.00063 0.00000 0.00000 -0.00101 0.00002 27 4ZZ 0.01048 0.00000 0.00000 0.00345 -0.00022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00421 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00421 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00056 12 4ZZ -0.00016 0.00507 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00318 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00318 16 2 N 1S 0.00001 -0.00192 0.00000 0.00000 0.00000 17 2S -0.00095 0.01425 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01048 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01048 20 2PZ -0.00147 0.00974 0.00000 0.00000 0.00000 21 3S -0.00063 0.01048 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00421 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00421 24 3PZ -0.00101 0.00345 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00022 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00022 0.00000 0.00000 0.00000 27 4ZZ -0.00022 0.00017 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00139 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 16 17 18 19 20 16 2 N 1S 2.07628 17 2S -0.03395 0.47396 18 2PX 0.00000 0.00000 0.41037 19 2PY 0.00000 0.00000 0.00000 0.41037 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62116 21 3S -0.04343 0.42859 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10998 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10998 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11586 25 4XX -0.00058 -0.00698 0.00000 0.00000 0.00000 26 4YY -0.00058 -0.00698 0.00000 0.00000 0.00000 27 4ZZ -0.00032 -0.00988 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.86449 22 3PX 0.00000 0.10930 23 3PY 0.00000 0.00000 0.10930 24 3PZ 0.00000 0.00000 0.00000 0.08696 25 4XX -0.00398 0.00000 0.00000 0.00000 0.00056 26 4YY -0.00398 0.00000 0.00000 0.00000 0.00019 27 4ZZ -0.03260 0.00000 0.00000 0.00000 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00056 27 4ZZ -0.00016 0.00507 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00318 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00318 Gross orbital populations: 1 1 1 N 1S 1.99303 2 2S 0.88297 3 2PX 0.63549 4 2PY 0.63549 5 2PZ 0.96867 6 3S 0.98231 7 3PX 0.34526 8 3PY 0.34526 9 3PZ 0.20563 10 4XX -0.01514 11 4YY -0.01514 12 4ZZ -0.00232 13 4XY 0.00000 14 4XZ 0.01925 15 4YZ 0.01925 16 2 N 1S 1.99303 17 2S 0.88297 18 2PX 0.63549 19 2PY 0.63549 20 2PZ 0.96867 21 3S 0.98231 22 3PX 0.34526 23 3PY 0.34526 24 3PZ 0.20563 25 4XX -0.01514 26 4YY -0.01514 27 4ZZ -0.00232 28 4XY 0.00000 29 4XZ 0.01925 30 4YZ 0.01925 Condensed to atoms (all electrons): 1 2 1 N 6.416774 0.583226 2 N 0.583226 6.416774 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.7449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0573 YY= -10.0573 ZZ= -11.6267 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5231 YY= 0.5231 ZZ= -1.0463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0203 YYYY= -8.0203 ZZZZ= -30.5220 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6734 XXZZ= -6.0577 YYZZ= -6.0577 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.355485775973D+01 E-N=-3.027931220271D+02 KE= 1.084714715092D+02 Symmetry AG KE= 5.303987568734D+01 Symmetry B1G KE= 1.399509211032D-34 Symmetry B2G KE= 7.943644391953D-33 Symmetry B3G KE= 1.682855332119D-32 Symmetry AU KE= 4.645061198067D-34 Symmetry B1U KE= 4.864456832282D+01 Symmetry B2U KE= 3.393513749495D+00 Symmetry B3U KE= 3.393513749495D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.520042 21.953905 2 (SGU)--O -14.518299 21.972135 3 (SGG)--O -1.206273 2.547190 4 (SGU)--O -0.623280 2.350150 5 (PIU)--O -0.530730 1.696757 6 (PIU)--O -0.530730 1.696757 7 (SGG)--O -0.497514 2.018842 8 (PIG)--V 0.039806 2.040060 9 (PIG)--V 0.039806 2.040060 10 (SGU)--V 0.472844 1.586121 11 (SGG)--V 0.649225 1.497923 12 (PIU)--V 0.666167 2.336703 13 (PIU)--V 0.666167 2.336703 14 (SGG)--V 0.702640 2.072228 15 (PIG)--V 0.814980 2.719984 16 (PIG)--V 0.814980 2.719984 17 (SGU)--V 0.861205 3.550395 18 (SGU)--V 1.307519 2.919235 19 (DLTG)--V 1.519476 2.591642 20 (DLTG)--V 1.519476 2.591642 21 (PIU)--V 1.627211 3.003819 22 (PIU)--V 1.627211 3.003819 23 (DLTU)--V 2.017801 3.098048 24 (DLTU)--V 2.017801 3.098048 25 (SGG)--V 2.481660 4.098255 26 (PIG)--V 2.674002 3.935976 27 (PIG)--V 2.674002 3.935976 28 (SGU)--V 2.900126 5.923384 29 (SGG)--V 3.362005 8.488399 30 (SGU)--V 3.662090 9.639387 Total kinetic energy from orbitals= 1.084714715092D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: n2 optim Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.30125 2 N 1 S Val( 2S) 1.61853 -0.70799 3 N 1 S Ryd( 3S) 0.02200 0.97462 4 N 1 S Ryd( 4S) 0.00002 3.44482 5 N 1 px Val( 2p) 0.99515 -0.22096 6 N 1 px Ryd( 3p) 0.00004 0.73370 7 N 1 py Val( 2p) 0.99515 -0.22096 8 N 1 py Ryd( 3p) 0.00004 0.73370 9 N 1 pz Val( 2p) 1.34749 -0.21122 10 N 1 pz Ryd( 3p) 0.00687 0.68478 11 N 1 dxy Ryd( 3d) 0.00000 1.76864 12 N 1 dxz Ryd( 3d) 0.00482 2.13298 13 N 1 dyz Ryd( 3d) 0.00482 2.13298 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.76864 15 N 1 dz2 Ryd( 3d) 0.00534 2.63320 16 N 2 S Cor( 1S) 1.99975 -14.30125 17 N 2 S Val( 2S) 1.61853 -0.70799 18 N 2 S Ryd( 3S) 0.02200 0.97462 19 N 2 S Ryd( 4S) 0.00002 3.44482 20 N 2 px Val( 2p) 0.99515 -0.22096 21 N 2 px Ryd( 3p) 0.00004 0.73370 22 N 2 py Val( 2p) 0.99515 -0.22096 23 N 2 py Ryd( 3p) 0.00004 0.73370 24 N 2 pz Val( 2p) 1.34749 -0.21122 25 N 2 pz Ryd( 3p) 0.00687 0.68478 26 N 2 dxy Ryd( 3d) 0.00000 1.76864 27 N 2 dxz Ryd( 3d) 0.00482 2.13298 28 N 2 dyz Ryd( 3d) 0.00482 2.13298 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.76864 30 N 2 dz2 Ryd( 3d) 0.00534 2.63320 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95631 0.04394 7.00000 N 2 0.00000 1.99975 4.95631 0.04394 7.00000 ======================================================================= * Total * 0.00000 3.99950 9.91262 0.08788 14.00000 Natural Population -------------------------------------------------------- Core 3.99950 ( 99.9876% of 4) Valence 9.91262 ( 99.1262% of 10) Natural Minimal Basis 13.91212 ( 99.3723% of 14) Natural Rydberg Basis 0.08788 ( 0.6277% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98597 0.01403 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98647 ( 99.865% of 10) ================== ============================ Total Lewis 13.98597 ( 99.900% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01403 ( 0.100% of 14) ================== ============================ Total non-Lewis 0.01403 ( 0.100% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.36%)p 1.60( 61.24%)d 0.01( 0.40%) 0.0000 -0.6075 0.1203 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7810 0.0501 0.0000 0.0000 0.0000 0.0000 -0.0636 ( 50.00%) 0.7071* N 2 s( 38.36%)p 1.60( 61.24%)d 0.01( 0.40%) 0.0000 -0.6075 0.1203 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7810 -0.0501 0.0000 0.0000 0.0000 0.0000 -0.0636 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0694 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0694 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0694 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0694 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99323) LP ( 1) N 1 s( 62.90%)p 0.59( 37.05%)d 0.00( 0.05%) -0.0003 0.7917 0.0461 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6083 -0.0219 0.0000 0.0000 0.0000 0.0000 -0.0234 7. (1.99323) LP ( 1) N 2 s( 62.90%)p 0.59( 37.05%)d 0.00( 0.05%) -0.0003 0.7917 0.0461 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6083 0.0219 0.0000 0.0000 0.0000 0.0000 -0.0234 8. (0.00698) RY*( 1) N 1 s( 47.31%)p 1.06( 50.01%)d 0.06( 2.68%) 0.0000 0.0627 0.6831 0.0507 0.0000 0.0000 0.0000 0.0000 -0.1145 0.6979 0.0000 0.0000 0.0000 0.0000 -0.1636 9. (0.00004) RY*( 2) N 1 s( 44.49%)p 0.66( 29.16%)d 0.59( 26.35%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.93%)p 0.00( 0.04%)d 0.00( 0.03%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 7.02%)p 3.21( 22.50%)d10.04( 70.49%) 18. (0.00698) RY*( 1) N 2 s( 47.31%)p 1.06( 50.01%)d 0.06( 2.68%) 0.0000 0.0627 0.6831 0.0507 0.0000 0.0000 0.0000 0.0000 0.1145 -0.6979 0.0000 0.0000 0.0000 0.0000 -0.1636 19. (0.00004) RY*( 2) N 2 s( 44.49%)p 0.66( 29.16%)d 0.59( 26.35%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.93%)p 0.00( 0.04%)d 0.00( 0.03%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 7.02%)p 3.21( 22.50%)d10.04( 70.49%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.36%)p 1.60( 61.24%)d 0.01( 0.40%) ( 50.00%) -0.7071* N 2 s( 38.36%)p 1.60( 61.24%)d 0.01( 0.40%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.50 2.12 0.029 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.50 2.12 0.029 4. CR ( 1) N 1 / 18. RY*( 1) N 2 4.09 15.09 0.222 5. CR ( 1) N 2 / 8. RY*( 1) N 1 4.09 15.09 0.222 6. LP ( 1) N 1 / 18. RY*( 1) N 2 8.38 1.50 0.100 7. LP ( 1) N 2 / 8. RY*( 1) N 1 8.38 1.50 0.100 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.32856 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.53073 3. BD ( 3) N 1 - N 2 2.00000 -0.53073 4. CR ( 1) N 1 1.99975 -14.30197 18(v) 5. CR ( 1) N 2 1.99975 -14.30197 8(v) 6. LP ( 1) N 1 1.99323 -0.70804 18(v) 7. LP ( 1) N 2 1.99323 -0.70804 8(v) 8. RY*( 1) N 1 0.00698 0.79155 9. RY*( 2) N 1 0.00004 1.47517 10. RY*( 3) N 1 0.00000 0.73473 11. RY*( 4) N 1 0.00000 0.73473 12. RY*( 5) N 1 0.00000 3.40697 13. RY*( 6) N 1 0.00000 1.76864 14. RY*( 7) N 1 0.00000 2.12929 15. RY*( 8) N 1 0.00000 2.12929 16. RY*( 9) N 1 0.00000 1.76864 17. RY*( 10) N 1 0.00000 2.02527 18. RY*( 1) N 2 0.00698 0.79155 19. RY*( 2) N 2 0.00004 1.47517 20. RY*( 3) N 2 0.00000 0.73473 21. RY*( 4) N 2 0.00000 0.73473 22. RY*( 5) N 2 0.00000 3.40697 23. RY*( 6) N 2 0.00000 1.76864 24. RY*( 7) N 2 0.00000 2.12929 25. RY*( 8) N 2 0.00000 2.12929 26. RY*( 9) N 2 0.00000 1.76864 27. RY*( 10) N 2 0.00000 2.02527 28. BD*( 1) N 1 - N 2 0.00000 0.98456 29. BD*( 2) N 1 - N 2 0.00000 0.09413 30. BD*( 3) N 1 - N 2 0.00000 0.09413 ------------------------------- Total Lewis 13.98597 ( 99.8998%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01403 ( 0.1002%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-032|FOpt|RCAM-B3LYP|6-31G(d,p)|N2|ZN431 8|15-Mar-2019|0||# opt freq cam-b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine pop=(full,nbo)||n2 optim||0,1|N,0.,0.,0.550410524 3|N,0.,0.,-0.5504105243||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109. 4791554|RMSD=1.540e-009|RMSF=1.156e-007|Dipole=0.,0.,0.|Quadrupole=0.3 889449,0.3889449,-0.7778898,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 12:00:35 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM-B3LYP/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=-40,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\computational_lab\molecullar_modelling_2_2019\zn4318_n2_optin_pop_cam.chk" -------- n2 optim -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5504105243 N,0,0.,0.,-0.5504105243 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 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 0.550411 2 7 0 0.000000 0.000000 -0.550411 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.550411 2 7 0 0.000000 0.000000 -0.550411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.5648918 59.5648918 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5548577597 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 6.22D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\computational_lab\molecullar_modelling_2_2019\zn4318_n2_optin_pop_cam.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1103406. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RCAM-B3LYP) = -109.479155434 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=1079485. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 8.37D+00 1.90D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 3.79D+00 9.83D-01. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 2.08D-02 5.69D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.07D-04 4.00D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 3.55D-07 2.74D-04. 6 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.32D-09 1.95D-05. 4 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 2.42D-12 5.66D-07. 1 vectors produced by pass 7 Test12= 2.68D-15 1.67D-08 XBig12= 6.52D-15 4.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.02D-17 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 8.49 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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.52004 -14.51830 -1.20627 -0.62328 -0.53073 Alpha occ. eigenvalues -- -0.53073 -0.49751 Alpha virt. eigenvalues -- 0.03981 0.03981 0.47284 0.64922 0.66617 Alpha virt. eigenvalues -- 0.66617 0.70264 0.81498 0.81498 0.86120 Alpha virt. eigenvalues -- 1.30752 1.51948 1.51948 1.62721 1.62721 Alpha virt. eigenvalues -- 2.01780 2.01780 2.48166 2.67400 2.67400 Alpha virt. eigenvalues -- 2.90013 3.36200 3.66209 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.52004 -14.51830 -1.20627 -0.62328 -0.53073 1 1 N 1S 0.70194 0.70213 -0.16091 -0.15196 0.00000 2 2S 0.02476 0.02459 0.33810 0.33284 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45298 5 2PZ -0.00123 -0.00222 -0.22900 0.21681 0.00000 6 3S 0.00196 0.00509 0.19367 0.52664 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23377 9 3PZ 0.00044 -0.00141 -0.03215 0.06971 0.00000 10 4XX -0.00565 -0.00600 -0.01427 -0.00184 0.00000 11 4YY -0.00565 -0.00600 -0.01427 -0.00184 0.00000 12 4ZZ -0.00574 -0.00402 0.02052 -0.03412 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 -0.03988 16 2 N 1S 0.70194 -0.70213 -0.16091 0.15196 0.00000 17 2S 0.02476 -0.02459 0.33810 -0.33284 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45298 20 2PZ 0.00123 -0.00222 0.22900 0.21681 0.00000 21 3S 0.00196 -0.00509 0.19367 -0.52664 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23377 24 3PZ -0.00044 -0.00141 0.03215 0.06971 0.00000 25 4XX -0.00565 0.00600 -0.01427 0.00184 0.00000 26 4YY -0.00565 0.00600 -0.01427 0.00184 0.00000 27 4ZZ -0.00574 0.00402 0.02052 0.03412 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03988 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.53073 -0.49751 0.03981 0.03981 0.47284 1 1 N 1S 0.00000 -0.05866 0.00000 0.00000 -0.09927 2 2S 0.00000 0.10330 0.00000 0.00000 0.23971 3 2PX 0.45298 0.00000 0.00000 0.49692 0.00000 4 2PY 0.00000 0.00000 0.49692 0.00000 0.00000 5 2PZ 0.00000 0.45949 0.00000 0.00000 -0.10934 6 3S 0.00000 0.34258 0.00000 0.00000 3.95961 7 3PX 0.23377 0.00000 0.00000 0.57689 0.00000 8 3PY 0.00000 0.00000 0.57689 0.00000 0.00000 9 3PZ 0.00000 0.19387 0.00000 0.00000 -2.63413 10 4XX 0.00000 0.00235 0.00000 0.00000 -0.00129 11 4YY 0.00000 0.00235 0.00000 0.00000 -0.00129 12 4ZZ 0.00000 -0.03004 0.00000 0.00000 0.05365 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03988 0.00000 0.00000 0.01228 0.00000 15 4YZ 0.00000 0.00000 0.01228 0.00000 0.00000 16 2 N 1S 0.00000 -0.05866 0.00000 0.00000 0.09927 17 2S 0.00000 0.10330 0.00000 0.00000 -0.23971 18 2PX 0.45298 0.00000 0.00000 -0.49692 0.00000 19 2PY 0.00000 0.00000 -0.49692 0.00000 0.00000 20 2PZ 0.00000 -0.45949 0.00000 0.00000 -0.10934 21 3S 0.00000 0.34258 0.00000 0.00000 -3.95961 22 3PX 0.23377 0.00000 0.00000 -0.57689 0.00000 23 3PY 0.00000 0.00000 -0.57689 0.00000 0.00000 24 3PZ 0.00000 -0.19387 0.00000 0.00000 -2.63413 25 4XX 0.00000 0.00235 0.00000 0.00000 0.00129 26 4YY 0.00000 0.00235 0.00000 0.00000 0.00129 27 4ZZ 0.00000 -0.03004 0.00000 0.00000 -0.05365 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03988 0.00000 0.00000 0.01228 0.00000 30 4YZ 0.00000 0.00000 0.01228 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.64922 0.66617 0.66617 0.70264 0.81498 1 1 N 1S 0.02764 0.00000 0.00000 0.01117 0.00000 2 2S 0.45707 0.00000 0.00000 -0.73313 0.00000 3 2PX 0.00000 0.00000 0.63166 0.00000 0.00000 4 2PY 0.00000 0.63166 0.00000 0.00000 -0.69110 5 2PZ -0.36341 0.00000 0.00000 -0.37533 0.00000 6 3S -0.30528 0.00000 0.00000 1.04020 0.00000 7 3PX 0.00000 0.00000 -0.62731 0.00000 0.00000 8 3PY 0.00000 -0.62731 0.00000 0.00000 1.21474 9 3PZ 0.89789 0.00000 0.00000 0.37784 0.00000 10 4XX 0.04890 0.00000 0.00000 -0.15159 0.00000 11 4YY 0.04890 0.00000 0.00000 -0.15159 0.00000 12 4ZZ 0.15160 0.00000 0.00000 -0.17713 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08356 0.00000 0.00000 15 4YZ 0.00000 -0.08356 0.00000 0.00000 -0.05059 16 2 N 1S 0.02764 0.00000 0.00000 0.01117 0.00000 17 2S 0.45707 0.00000 0.00000 -0.73313 0.00000 18 2PX 0.00000 0.00000 0.63166 0.00000 0.00000 19 2PY 0.00000 0.63166 0.00000 0.00000 0.69110 20 2PZ 0.36341 0.00000 0.00000 0.37533 0.00000 21 3S -0.30528 0.00000 0.00000 1.04020 0.00000 22 3PX 0.00000 0.00000 -0.62731 0.00000 0.00000 23 3PY 0.00000 -0.62731 0.00000 0.00000 -1.21474 24 3PZ -0.89789 0.00000 0.00000 -0.37784 0.00000 25 4XX 0.04890 0.00000 0.00000 -0.15159 0.00000 26 4YY 0.04890 0.00000 0.00000 -0.15159 0.00000 27 4ZZ 0.15160 0.00000 0.00000 -0.17713 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08356 0.00000 0.00000 30 4YZ 0.00000 0.08356 0.00000 0.00000 -0.05059 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.81498 0.86120 1.30752 1.51948 1.51948 1 1 N 1S 0.00000 -0.06833 -0.02098 0.00000 0.00000 2 2S 0.00000 -0.25724 -1.27068 0.00000 0.00000 3 2PX -0.69110 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72452 0.28967 0.00000 0.00000 6 3S 0.00000 1.42583 6.93632 0.00000 0.00000 7 3PX 1.21474 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.07955 -3.13280 0.00000 0.00000 10 4XX 0.00000 -0.01729 -0.23610 0.00000 0.56443 11 4YY 0.00000 -0.01729 -0.23610 0.00000 -0.56443 12 4ZZ 0.00000 -0.31651 0.02036 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65174 0.00000 14 4XZ -0.05059 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06833 0.02098 0.00000 0.00000 17 2S 0.00000 0.25724 1.27068 0.00000 0.00000 18 2PX 0.69110 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72452 0.28967 0.00000 0.00000 21 3S 0.00000 -1.42583 -6.93632 0.00000 0.00000 22 3PX -1.21474 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.07955 -3.13280 0.00000 0.00000 25 4XX 0.00000 0.01729 0.23610 0.00000 0.56443 26 4YY 0.00000 0.01729 0.23610 0.00000 -0.56443 27 4ZZ 0.00000 0.31651 -0.02036 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65174 0.00000 29 4XZ -0.05059 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.62721 1.62721 2.01780 2.01780 2.48166 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12842 2 2S 0.00000 0.00000 0.00000 0.00000 0.34011 3 2PX 0.00000 0.26569 0.00000 0.00000 0.00000 4 2PY 0.26569 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33425 6 3S 0.00000 0.00000 0.00000 0.00000 -0.53286 7 3PX 0.00000 -0.05654 0.00000 0.00000 0.00000 8 3PY -0.05654 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56506 10 4XX 0.00000 0.00000 0.00000 0.67506 0.67264 11 4YY 0.00000 0.00000 0.00000 -0.67506 0.67264 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55719 13 4XY 0.00000 0.00000 0.77950 0.00000 0.00000 14 4XZ 0.00000 0.59908 0.00000 0.00000 0.00000 15 4YZ 0.59908 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12842 17 2S 0.00000 0.00000 0.00000 0.00000 0.34011 18 2PX 0.00000 0.26569 0.00000 0.00000 0.00000 19 2PY 0.26569 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33425 21 3S 0.00000 0.00000 0.00000 0.00000 -0.53286 22 3PX 0.00000 -0.05654 0.00000 0.00000 0.00000 23 3PY -0.05654 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56506 25 4XX 0.00000 0.00000 0.00000 -0.67506 0.67264 26 4YY 0.00000 0.00000 0.00000 0.67506 0.67264 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55719 28 4XY 0.00000 0.00000 -0.77950 0.00000 0.00000 29 4XZ 0.00000 -0.59908 0.00000 0.00000 0.00000 30 4YZ -0.59908 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.67400 2.67400 2.90013 3.36200 3.66209 1 1 N 1S 0.00000 0.00000 0.00276 -0.24405 -0.35324 2 2S 0.00000 0.00000 0.46333 1.28310 0.54273 3 2PX 0.00000 -0.24234 0.00000 0.00000 0.00000 4 2PY -0.24234 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.10145 -0.14095 0.42154 6 3S 0.00000 0.00000 3.21372 0.81024 3.97831 7 3PX 0.00000 -0.48407 0.00000 0.00000 0.00000 8 3PY -0.48407 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.71363 0.05730 -1.24637 10 4XX 0.00000 0.00000 -0.49946 -0.79072 -1.08131 11 4YY 0.00000 0.00000 -0.49946 -0.79072 -1.08131 12 4ZZ 0.00000 0.00000 1.34620 -1.10050 -1.19556 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.11300 0.00000 0.00000 0.00000 15 4YZ 1.11300 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00276 -0.24405 0.35324 17 2S 0.00000 0.00000 -0.46333 1.28310 -0.54273 18 2PX 0.00000 0.24234 0.00000 0.00000 0.00000 19 2PY 0.24234 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.10145 0.14095 0.42154 21 3S 0.00000 0.00000 -3.21372 0.81024 -3.97831 22 3PX 0.00000 0.48407 0.00000 0.00000 0.00000 23 3PY 0.48407 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.71363 -0.05730 -1.24637 25 4XX 0.00000 0.00000 0.49946 -0.79072 1.08131 26 4YY 0.00000 0.00000 0.49946 -0.79072 1.08131 27 4ZZ 0.00000 0.00000 -1.34620 -1.10050 1.19556 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.11300 0.00000 0.00000 0.00000 30 4YZ 1.11300 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07628 2 2S -0.15280 0.47396 3 2PX 0.00000 0.00000 0.41037 4 2PY 0.00000 0.00000 0.00000 0.41037 5 2PZ -0.05095 0.08425 0.00000 0.00000 0.62116 6 3S -0.25267 0.55266 0.00000 0.00000 0.45445 7 3PX 0.00000 0.00000 0.21178 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21178 0.00000 9 3PZ -0.03495 0.06467 0.00000 0.00000 0.22312 10 4XX -0.01149 -0.01097 0.00000 0.00000 0.00794 11 4YY -0.01149 -0.01097 0.00000 0.00000 0.00794 12 4ZZ -0.00641 -0.01553 0.00000 0.00000 -0.05176 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03613 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03613 0.00000 16 2 N 1S 0.01195 -0.01955 0.00000 0.00000 0.08707 17 2S -0.01955 0.02841 0.00000 0.00000 -0.20419 18 2PX 0.00000 0.00000 0.41037 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41037 0.00000 20 2PZ -0.08707 0.20419 0.00000 0.00000 -0.43312 21 3S 0.05314 -0.14899 0.00000 0.00000 -0.00222 22 3PX 0.00000 0.00000 0.21178 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21178 0.00000 24 3PZ -0.01139 0.02800 0.00000 0.00000 -0.16265 25 4XX 0.00426 -0.00792 0.00000 0.00000 0.00948 26 4YY 0.00426 -0.00792 0.00000 0.00000 0.00948 27 4ZZ -0.01587 0.03030 0.00000 0.00000 -0.02221 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03613 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03613 0.00000 6 7 8 9 10 6 3S 0.86449 7 3PX 0.00000 0.10930 8 3PY 0.00000 0.00000 0.10930 9 3PZ 0.19379 0.00000 0.00000 0.08696 10 4XX -0.00595 0.00000 0.00000 0.00158 0.00056 11 4YY -0.00595 0.00000 0.00000 0.00158 0.00056 12 4ZZ -0.04864 0.00000 0.00000 -0.01772 -0.00049 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01864 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01864 0.00000 0.00000 16 2 N 1S 0.05314 0.00000 0.00000 0.01139 0.00426 17 2S -0.14899 0.00000 0.00000 -0.02800 -0.00792 18 2PX 0.00000 0.21178 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21178 0.00000 0.00000 20 2PZ 0.00222 0.00000 0.00000 -0.16265 -0.00948 21 3S -0.24501 0.00000 0.00000 0.04697 -0.00194 22 3PX 0.00000 0.10930 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10930 0.00000 0.00000 24 3PZ -0.04697 0.00000 0.00000 -0.06751 -0.00206 25 4XX -0.00194 0.00000 0.00000 0.00206 0.00040 26 4YY -0.00194 0.00000 0.00000 0.00206 0.00040 27 4ZZ 0.02333 0.00000 0.00000 -0.00822 -0.00084 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01864 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01864 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00056 12 4ZZ -0.00049 0.00507 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00318 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00318 16 2 N 1S 0.00426 -0.01587 0.00000 0.00000 0.00000 17 2S -0.00792 0.03030 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03613 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03613 20 2PZ -0.00948 0.02221 0.00000 0.00000 0.00000 21 3S -0.00194 0.02333 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01864 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01864 24 3PZ -0.00206 0.00822 0.00000 0.00000 0.00000 25 4XX 0.00040 -0.00084 0.00000 0.00000 0.00000 26 4YY 0.00040 -0.00084 0.00000 0.00000 0.00000 27 4ZZ -0.00084 0.00035 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00318 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00318 16 17 18 19 20 16 2 N 1S 2.07628 17 2S -0.15280 0.47396 18 2PX 0.00000 0.00000 0.41037 19 2PY 0.00000 0.00000 0.00000 0.41037 20 2PZ 0.05095 -0.08425 0.00000 0.00000 0.62116 21 3S -0.25267 0.55266 0.00000 0.00000 -0.45445 22 3PX 0.00000 0.00000 0.21178 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21178 0.00000 24 3PZ 0.03495 -0.06467 0.00000 0.00000 0.22312 25 4XX -0.01149 -0.01097 0.00000 0.00000 -0.00794 26 4YY -0.01149 -0.01097 0.00000 0.00000 -0.00794 27 4ZZ -0.00641 -0.01553 0.00000 0.00000 0.05176 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03613 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03613 0.00000 21 22 23 24 25 21 3S 0.86449 22 3PX 0.00000 0.10930 23 3PY 0.00000 0.00000 0.10930 24 3PZ -0.19379 0.00000 0.00000 0.08696 25 4XX -0.00595 0.00000 0.00000 -0.00158 0.00056 26 4YY -0.00595 0.00000 0.00000 -0.00158 0.00056 27 4ZZ -0.04864 0.00000 0.00000 0.01772 -0.00049 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01864 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01864 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00056 27 4ZZ -0.00049 0.00507 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00318 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00318 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07628 2 2S -0.03395 0.47396 3 2PX 0.00000 0.00000 0.41037 4 2PY 0.00000 0.00000 0.00000 0.41037 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62116 6 3S -0.04343 0.42859 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10998 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10998 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11586 10 4XX -0.00058 -0.00698 0.00000 0.00000 0.00000 11 4YY -0.00058 -0.00698 0.00000 0.00000 0.00000 12 4ZZ -0.00032 -0.00988 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 N 1S 0.00000 -0.00046 0.00000 0.00000 -0.00430 17 2S -0.00046 0.00629 0.00000 0.00000 0.06119 18 2PX 0.00000 0.00000 0.05195 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05195 0.00000 20 2PZ -0.00430 0.06119 0.00000 0.00000 0.14841 21 3S 0.00376 -0.05700 0.00000 0.00000 0.00053 22 3PX 0.00000 0.00000 0.05270 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05270 0.00000 24 3PZ -0.00149 0.01583 0.00000 0.00000 0.01900 25 4XX 0.00001 -0.00095 0.00000 0.00000 -0.00147 26 4YY 0.00001 -0.00095 0.00000 0.00000 -0.00147 27 4ZZ -0.00192 0.01425 0.00000 0.00000 0.00974 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01048 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01048 0.00000 6 7 8 9 10 6 3S 0.86449 7 3PX 0.00000 0.10930 8 3PY 0.00000 0.00000 0.10930 9 3PZ 0.00000 0.00000 0.00000 0.08696 10 4XX -0.00398 0.00000 0.00000 0.00000 0.00056 11 4YY -0.00398 0.00000 0.00000 0.00000 0.00019 12 4ZZ -0.03260 0.00000 0.00000 0.00000 -0.00016 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 N 1S 0.00376 0.00000 0.00000 -0.00149 0.00001 17 2S -0.05700 0.00000 0.00000 0.01583 -0.00095 18 2PX 0.00000 0.05270 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05270 0.00000 0.00000 20 2PZ 0.00053 0.00000 0.00000 0.01900 -0.00147 21 3S -0.15486 0.00000 0.00000 -0.02844 -0.00063 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.02844 0.00000 0.00000 -0.00352 -0.00101 25 4XX -0.00063 0.00000 0.00000 -0.00101 0.00007 26 4YY -0.00063 0.00000 0.00000 -0.00101 0.00002 27 4ZZ 0.01048 0.00000 0.00000 0.00345 -0.00022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00421 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00421 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00056 12 4ZZ -0.00016 0.00507 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00318 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00318 16 2 N 1S 0.00001 -0.00192 0.00000 0.00000 0.00000 17 2S -0.00095 0.01425 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01048 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01048 20 2PZ -0.00147 0.00974 0.00000 0.00000 0.00000 21 3S -0.00063 0.01048 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00421 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00421 24 3PZ -0.00101 0.00345 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00022 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00022 0.00000 0.00000 0.00000 27 4ZZ -0.00022 0.00017 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00139 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 16 17 18 19 20 16 2 N 1S 2.07628 17 2S -0.03395 0.47396 18 2PX 0.00000 0.00000 0.41037 19 2PY 0.00000 0.00000 0.00000 0.41037 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62116 21 3S -0.04343 0.42859 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10998 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10998 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11586 25 4XX -0.00058 -0.00698 0.00000 0.00000 0.00000 26 4YY -0.00058 -0.00698 0.00000 0.00000 0.00000 27 4ZZ -0.00032 -0.00988 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.86449 22 3PX 0.00000 0.10930 23 3PY 0.00000 0.00000 0.10930 24 3PZ 0.00000 0.00000 0.00000 0.08696 25 4XX -0.00398 0.00000 0.00000 0.00000 0.00056 26 4YY -0.00398 0.00000 0.00000 0.00000 0.00019 27 4ZZ -0.03260 0.00000 0.00000 0.00000 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00056 27 4ZZ -0.00016 0.00507 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00318 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00318 Gross orbital populations: 1 1 1 N 1S 1.99303 2 2S 0.88297 3 2PX 0.63549 4 2PY 0.63549 5 2PZ 0.96867 6 3S 0.98231 7 3PX 0.34526 8 3PY 0.34526 9 3PZ 0.20563 10 4XX -0.01514 11 4YY -0.01514 12 4ZZ -0.00232 13 4XY 0.00000 14 4XZ 0.01925 15 4YZ 0.01925 16 2 N 1S 1.99303 17 2S 0.88297 18 2PX 0.63549 19 2PY 0.63549 20 2PZ 0.96867 21 3S 0.98231 22 3PX 0.34526 23 3PY 0.34526 24 3PZ 0.20563 25 4XX -0.01514 26 4YY -0.01514 27 4ZZ -0.00232 28 4XY 0.00000 29 4XZ 0.01925 30 4YZ 0.01925 Condensed to atoms (all electrons): 1 2 1 N 6.416774 0.583226 2 N 0.583226 6.416774 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 APT charges: 1 1 N 0.000000 2 N 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.7449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0573 YY= -10.0573 ZZ= -11.6267 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5231 YY= 0.5231 ZZ= -1.0463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0203 YYYY= -8.0203 ZZZZ= -30.5220 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6734 XXZZ= -6.0577 YYZZ= -6.0577 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.355485775973D+01 E-N=-3.027931220271D+02 KE= 1.084714715092D+02 Symmetry AG KE= 5.303987568734D+01 Symmetry B1G KE= 1.399509211032D-34 Symmetry B2G KE= 2.263422764483D-32 Symmetry B3G KE= 1.178592975095D-32 Symmetry AU KE= 4.645061198067D-34 Symmetry B1U KE= 4.864456832282D+01 Symmetry B2U KE= 3.393513749495D+00 Symmetry B3U KE= 3.393513749495D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.520042 21.953905 2 (SGU)--O -14.518299 21.972135 3 (SGG)--O -1.206273 2.547190 4 (SGU)--O -0.623280 2.350150 5 (PIU)--O -0.530730 1.696757 6 (PIU)--O -0.530730 1.696757 7 (SGG)--O -0.497514 2.018842 8 (PIG)--V 0.039806 2.040060 9 (PIG)--V 0.039806 2.040060 10 (SGU)--V 0.472844 1.586121 11 (SGG)--V 0.649225 1.497923 12 (PIU)--V 0.666167 2.336703 13 (PIU)--V 0.666167 2.336703 14 (SGG)--V 0.702640 2.072228 15 (PIG)--V 0.814980 2.719984 16 (PIG)--V 0.814980 2.719984 17 (SGU)--V 0.861205 3.550395 18 (SGU)--V 1.307519 2.919235 19 (DLTG)--V 1.519476 2.591642 20 (DLTG)--V 1.519476 2.591642 21 (PIU)--V 1.627211 3.003819 22 (PIU)--V 1.627211 3.003819 23 (DLTU)--V 2.017801 3.098048 24 (DLTU)--V 2.017801 3.098048 25 (SGG)--V 2.481660 4.098255 26 (PIG)--V 2.674002 3.935976 27 (PIG)--V 2.674002 3.935976 28 (SGU)--V 2.900126 5.923384 29 (SGG)--V 3.362005 8.488399 30 (SGU)--V 3.662090 9.639387 Total kinetic energy from orbitals= 1.084714715092D+02 Exact polarizability: 6.116 0.000 6.116 0.000 0.000 13.249 Approx polarizability: 7.197 0.000 7.197 0.000 0.000 21.420 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: n2 optim Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.30125 2 N 1 S Val( 2S) 1.61853 -0.70799 3 N 1 S Ryd( 3S) 0.02200 0.97462 4 N 1 S Ryd( 4S) 0.00002 3.44482 5 N 1 px Val( 2p) 0.99515 -0.22096 6 N 1 px Ryd( 3p) 0.00004 0.73370 7 N 1 py Val( 2p) 0.99515 -0.22096 8 N 1 py Ryd( 3p) 0.00004 0.73370 9 N 1 pz Val( 2p) 1.34749 -0.21122 10 N 1 pz Ryd( 3p) 0.00687 0.68478 11 N 1 dxy Ryd( 3d) 0.00000 1.76864 12 N 1 dxz Ryd( 3d) 0.00482 2.13298 13 N 1 dyz Ryd( 3d) 0.00482 2.13298 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.76864 15 N 1 dz2 Ryd( 3d) 0.00534 2.63320 16 N 2 S Cor( 1S) 1.99975 -14.30125 17 N 2 S Val( 2S) 1.61853 -0.70799 18 N 2 S Ryd( 3S) 0.02200 0.97462 19 N 2 S Ryd( 4S) 0.00002 3.44482 20 N 2 px Val( 2p) 0.99515 -0.22096 21 N 2 px Ryd( 3p) 0.00004 0.73370 22 N 2 py Val( 2p) 0.99515 -0.22096 23 N 2 py Ryd( 3p) 0.00004 0.73370 24 N 2 pz Val( 2p) 1.34749 -0.21122 25 N 2 pz Ryd( 3p) 0.00687 0.68478 26 N 2 dxy Ryd( 3d) 0.00000 1.76864 27 N 2 dxz Ryd( 3d) 0.00482 2.13298 28 N 2 dyz Ryd( 3d) 0.00482 2.13298 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.76864 30 N 2 dz2 Ryd( 3d) 0.00534 2.63320 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95631 0.04394 7.00000 N 2 0.00000 1.99975 4.95631 0.04394 7.00000 ======================================================================= * Total * 0.00000 3.99950 9.91262 0.08788 14.00000 Natural Population -------------------------------------------------------- Core 3.99950 ( 99.9876% of 4) Valence 9.91262 ( 99.1262% of 10) Natural Minimal Basis 13.91212 ( 99.3723% of 14) Natural Rydberg Basis 0.08788 ( 0.6277% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98597 0.01403 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98647 ( 99.865% of 10) ================== ============================ Total Lewis 13.98597 ( 99.900% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01403 ( 0.100% of 14) ================== ============================ Total non-Lewis 0.01403 ( 0.100% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.36%)p 1.60( 61.24%)d 0.01( 0.40%) 0.0000 -0.6075 0.1203 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7810 0.0501 0.0000 0.0000 0.0000 0.0000 -0.0636 ( 50.00%) 0.7071* N 2 s( 38.36%)p 1.60( 61.24%)d 0.01( 0.40%) 0.0000 -0.6075 0.1203 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7810 -0.0501 0.0000 0.0000 0.0000 0.0000 -0.0636 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0694 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0694 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0694 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0694 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99323) LP ( 1) N 1 s( 62.90%)p 0.59( 37.05%)d 0.00( 0.05%) -0.0003 0.7917 0.0461 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6083 -0.0219 0.0000 0.0000 0.0000 0.0000 -0.0234 7. (1.99323) LP ( 1) N 2 s( 62.90%)p 0.59( 37.05%)d 0.00( 0.05%) -0.0003 0.7917 0.0461 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6083 0.0219 0.0000 0.0000 0.0000 0.0000 -0.0234 8. (0.00698) RY*( 1) N 1 s( 47.31%)p 1.06( 50.01%)d 0.06( 2.68%) 0.0000 0.0627 0.6831 0.0507 0.0000 0.0000 0.0000 0.0000 -0.1145 0.6979 0.0000 0.0000 0.0000 0.0000 -0.1636 9. (0.00004) RY*( 2) N 1 s( 44.49%)p 0.66( 29.16%)d 0.59( 26.35%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.93%)p 0.00( 0.04%)d 0.00( 0.03%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 7.02%)p 3.21( 22.50%)d10.04( 70.49%) 18. (0.00698) RY*( 1) N 2 s( 47.31%)p 1.06( 50.01%)d 0.06( 2.68%) 0.0000 0.0627 0.6831 0.0507 0.0000 0.0000 0.0000 0.0000 0.1145 -0.6979 0.0000 0.0000 0.0000 0.0000 -0.1636 19. (0.00004) RY*( 2) N 2 s( 44.49%)p 0.66( 29.16%)d 0.59( 26.35%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.93%)p 0.00( 0.04%)d 0.00( 0.03%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.48%)d99.99( 99.52%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 7.02%)p 3.21( 22.50%)d10.04( 70.49%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.36%)p 1.60( 61.24%)d 0.01( 0.40%) ( 50.00%) -0.7071* N 2 s( 38.36%)p 1.60( 61.24%)d 0.01( 0.40%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.50 2.12 0.029 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.50 2.12 0.029 4. CR ( 1) N 1 / 18. RY*( 1) N 2 4.09 15.09 0.222 5. CR ( 1) N 2 / 8. RY*( 1) N 1 4.09 15.09 0.222 6. LP ( 1) N 1 / 18. RY*( 1) N 2 8.38 1.50 0.100 7. LP ( 1) N 2 / 8. RY*( 1) N 1 8.38 1.50 0.100 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.32856 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.53073 3. BD ( 3) N 1 - N 2 2.00000 -0.53073 4. CR ( 1) N 1 1.99975 -14.30197 18(v) 5. CR ( 1) N 2 1.99975 -14.30197 8(v) 6. LP ( 1) N 1 1.99323 -0.70804 18(v) 7. LP ( 1) N 2 1.99323 -0.70804 8(v) 8. RY*( 1) N 1 0.00698 0.79155 9. RY*( 2) N 1 0.00004 1.47517 10. RY*( 3) N 1 0.00000 0.73473 11. RY*( 4) N 1 0.00000 0.73473 12. RY*( 5) N 1 0.00000 3.40697 13. RY*( 6) N 1 0.00000 1.76864 14. RY*( 7) N 1 0.00000 2.12929 15. RY*( 8) N 1 0.00000 2.12929 16. RY*( 9) N 1 0.00000 1.76864 17. RY*( 10) N 1 0.00000 2.02527 18. RY*( 1) N 2 0.00698 0.79155 19. RY*( 2) N 2 0.00004 1.47517 20. RY*( 3) N 2 0.00000 0.73473 21. RY*( 4) N 2 0.00000 0.73473 22. RY*( 5) N 2 0.00000 3.40697 23. RY*( 6) N 2 0.00000 1.76864 24. RY*( 7) N 2 0.00000 2.12929 25. RY*( 8) N 2 0.00000 2.12929 26. RY*( 9) N 2 0.00000 1.76864 27. RY*( 10) N 2 0.00000 2.02527 28. BD*( 1) N 1 - N 2 0.00000 0.98456 29. BD*( 2) N 1 - N 2 0.00000 0.09413 30. BD*( 3) N 1 - N 2 0.00000 0.09413 ------------------------------- Total Lewis 13.98597 ( 99.8998%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01403 ( 0.1002%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0018 -0.0018 -0.0016 3.3008 3.3008 2510.5662 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 2510.5662 Red. masses -- 14.0031 Frc consts -- 52.0016 IR Inten -- 0.0000 Atom AN X Y Z 1 7 0.00 0.00 0.71 2 7 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 28.00615 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 30.29874 30.29874 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.85866 Rotational constant (GHZ): 59.564892 Zero-point vibrational energy 15016.5 (Joules/Mol) 3.58903 (Kcal/Mol) Vibrational temperatures: 3612.14 (Kelvin) Zero-point correction= 0.005719 (Hartree/Particle) Thermal correction to Energy= 0.008080 Thermal correction to Enthalpy= 0.009024 Thermal correction to Gibbs Free Energy= -0.012722 Sum of electronic and zero-point Energies= -109.473436 Sum of electronic and thermal Energies= -109.471075 Sum of electronic and thermal Enthalpies= -109.470131 Sum of electronic and thermal Free Energies= -109.491878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.070 4.970 45.769 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.845 Vibrational 3.589 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.710890D+06 5.851802 13.474273 Total V=0 0.303794D+09 8.482580 19.531862 Vib (Bot) 0.234005D-02 -2.630775 -6.057584 Vib (V=0) 0.100001D+01 0.000002 0.000005 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582553D+07 6.765335 15.577760 Rotational 0.521485D+02 1.717242 3.954096 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000201 2 7 0.000000000 0.000000000 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000201 RMS 0.000000116 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000201 RMS 0.000000201 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 R1 1.67005 ITU= 0 Eigenvalues --- 1.67005 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.68D-24 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08025 0.00000 0.00000 0.00000 0.00000 2.08025 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.203893D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-032|Freq|RCAM-B3LYP|6-31G(d,p)|N2|ZN431 8|15-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM- B3LYP/6-31G(d,p) Freq||n2 optim||0,1|N,0.,0.,0.5504105243|N,0.,0.,-0.5 504105243||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.4791554|RMSD=0 .000e+000|RMSF=1.158e-007|ZeroPoint=0.0057195|Thermal=0.00808|Dipole=0 .,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.|Polar=6.1155356,0.,6.1155356,0.,0.,13.2494459|PG=D*H [C*(N1.N1)]|N Imag=0||0.00000289,0.,0.00000289,0.,0.,1.67004511,-0.00000289,0.,0.,0. 00000289,0.,-0.00000289,0.,0.,0.00000289,0.,0.,-1.67004511,0.,0.,1.670 04511||0.,0.,0.00000020,0.,0.,-0.00000020|||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 12:01:04 2019.