Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9748. 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 20-Mar-2019 ****************************************** %chk=H:\1styearlab\HCN\HHe_HCN_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- HCN optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.57357 H 0. 0. -1.87357 N 0. 0. 0.72643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.573571 2 1 0 0.000000 0.000000 -1.873571 3 7 0 0.000000 0.000000 0.726429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.300000 0.000000 3 N 1.300000 2.600000 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.557143 2 1 0 0.000000 0.000000 -1.857143 3 7 0 0.000000 0.000000 0.742857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.1420006 34.1420006 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 20.9635586480 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.09D-02 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -93.3651376188 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0174 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.39308 -10.29205 -0.86658 -0.56461 -0.38680 Alpha occ. eigenvalues -- -0.32934 -0.32934 Alpha virt. eigenvalues -- -0.02362 -0.02362 -0.01773 0.29797 0.52793 Alpha virt. eigenvalues -- 0.52793 0.62144 0.65950 0.71890 0.75516 Alpha virt. eigenvalues -- 0.75516 0.83645 1.34148 1.40627 1.40627 Alpha virt. eigenvalues -- 1.55194 1.55194 1.87788 1.87788 1.98870 Alpha virt. eigenvalues -- 2.01194 2.01194 2.52494 2.52494 2.59630 Alpha virt. eigenvalues -- 3.14019 3.66513 4.21939 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.39308 -10.29205 -0.86658 -0.56461 -0.38680 1 1 C 1S 0.00005 0.99279 -0.13486 -0.13993 0.06023 2 2S 0.00056 0.04681 0.27726 0.29696 -0.15324 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00007 -0.00031 0.18448 -0.28542 -0.28996 6 3S -0.00087 -0.00571 0.11089 0.32224 -0.12461 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00070 0.00146 -0.05678 -0.11467 -0.06336 10 4XX 0.00000 -0.00973 -0.01656 -0.00985 0.00388 11 4YY 0.00000 -0.00973 -0.01656 -0.00985 0.00388 12 4ZZ -0.00082 -0.00855 0.01641 0.00292 0.01730 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00009 -0.00042 0.02389 0.26100 0.13606 17 2S -0.00015 0.00163 -0.02105 0.17782 0.16896 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00017 -0.00053 0.00358 0.01785 0.00274 21 3 N 1S 0.99292 -0.00024 -0.18150 0.08383 -0.11044 22 2S 0.03382 -0.00017 0.38698 -0.19221 0.23208 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00144 0.00030 -0.17419 -0.03960 0.47784 26 3S 0.00382 -0.00021 0.40571 -0.20898 0.46715 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00012 0.00061 -0.07520 -0.02953 0.23612 30 4XX -0.00794 -0.00005 -0.01498 0.00249 -0.00055 31 4YY -0.00794 -0.00005 -0.01498 0.00249 -0.00055 32 4ZZ -0.00740 -0.00033 0.00756 0.00822 -0.04021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.32934 -0.32934 -0.02362 -0.02362 -0.01773 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.12759 2 2S 0.00000 0.00000 0.00000 0.00000 -0.21147 3 2PX 0.00000 0.40248 0.46819 0.00000 0.00000 4 2PY 0.40248 0.00000 0.00000 0.46819 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.26837 6 3S 0.00000 0.00000 0.00000 0.00000 -1.07313 7 3PX 0.00000 0.25511 0.55670 0.00000 0.00000 8 3PY 0.25511 0.00000 0.00000 0.55670 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.39836 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00218 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00218 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.04433 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02124 -0.03335 0.00000 0.00000 15 4YZ 0.02124 0.00000 0.00000 -0.03335 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.26968 17 2S 0.00000 0.00000 0.00000 0.00000 1.22007 18 3PX 0.00000 0.00756 0.02144 0.00000 0.00000 19 3PY 0.00756 0.00000 0.00000 0.02144 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01456 21 3 N 1S 0.00000 0.00000 0.00000 0.00000 -0.02694 22 2S 0.00000 0.00000 0.00000 0.00000 0.10558 23 2PX 0.00000 0.46137 -0.47145 0.00000 0.00000 24 2PY 0.46137 0.00000 0.00000 -0.47145 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.23934 26 3S 0.00000 0.00000 0.00000 0.00000 0.01944 27 3PX 0.00000 0.27951 -0.50737 0.00000 0.00000 28 3PY 0.27951 0.00000 0.00000 -0.50737 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.17623 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00465 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00465 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00634 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.02990 -0.00441 0.00000 0.00000 35 4YZ -0.02990 0.00000 0.00000 -0.00441 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.29797 0.52793 0.52793 0.62144 0.65950 1 1 C 1S 0.04599 0.00000 0.00000 -0.04036 0.03771 2 2S 0.20342 0.00000 0.00000 0.98436 0.09930 3 2PX 0.00000 -1.02408 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -1.02408 0.00000 0.00000 5 2PZ -0.28140 0.00000 0.00000 0.79424 -0.17349 6 3S -2.11112 0.00000 0.00000 -0.60538 0.83634 7 3PX 0.00000 1.15393 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.15393 0.00000 0.00000 9 3PZ -2.82250 0.00000 0.00000 -0.83479 1.22477 10 4XX -0.00072 0.00000 0.00000 0.06608 -0.04108 11 4YY -0.00072 0.00000 0.00000 0.06608 -0.04108 12 4ZZ 0.06408 0.00000 0.00000 0.02437 0.23749 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03218 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.03218 0.00000 0.00000 16 2 H 1S 0.29715 0.00000 0.00000 0.10165 0.56212 17 2S -1.66617 0.00000 0.00000 -0.31539 -0.09630 18 3PX 0.00000 0.02052 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.02052 0.00000 0.00000 20 3PZ 0.01284 0.00000 0.00000 -0.01910 0.02545 21 3 N 1S -0.11636 0.00000 0.00000 0.05231 0.03223 22 2S 0.18365 0.00000 0.00000 0.02618 -0.40863 23 2PX 0.00000 -0.13794 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 -0.13794 0.00000 0.00000 25 2PZ -0.19359 0.00000 0.00000 0.15667 -0.66720 26 3S 2.89127 0.00000 0.00000 0.05948 -0.59621 27 3PX 0.00000 -0.06508 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.06508 0.00000 0.00000 29 3PZ -1.56677 0.00000 0.00000 0.55143 1.36169 30 4XX -0.03368 0.00000 0.00000 -0.03472 -0.07247 31 4YY -0.03368 0.00000 0.00000 -0.03472 -0.07247 32 4ZZ 0.01439 0.00000 0.00000 0.18996 -0.19532 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.06342 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.06342 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.71890 0.75516 0.75516 0.83645 1.34148 1 1 C 1S -0.01534 0.00000 0.00000 -0.02842 -0.01011 2 2S 1.21039 0.00000 0.00000 0.18044 0.29237 3 2PX 0.00000 0.17972 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.17972 0.00000 0.00000 5 2PZ -0.70354 0.00000 0.00000 0.05071 0.22304 6 3S -1.76555 0.00000 0.00000 -0.29677 -4.07561 7 3PX 0.00000 -0.57172 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.57172 0.00000 0.00000 9 3PZ 2.06519 0.00000 0.00000 0.97408 -4.30497 10 4XX 0.07929 0.00000 0.00000 0.03236 0.09555 11 4YY 0.07929 0.00000 0.00000 0.03236 0.09555 12 4ZZ 0.07365 0.00000 0.00000 0.00487 -0.22778 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02801 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02801 0.00000 0.00000 16 2 H 1S -0.34817 0.00000 0.00000 0.98732 -0.43893 17 2S 1.92250 0.00000 0.00000 -0.19102 -1.02832 18 3PX 0.00000 -0.03680 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.03680 0.00000 0.00000 20 3PZ 0.07524 0.00000 0.00000 -0.01801 0.00198 21 3 N 1S 0.00494 0.00000 0.00000 0.01961 -0.08847 22 2S 0.12860 0.00000 0.00000 -0.29222 -1.73788 23 2PX 0.00000 -0.96365 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 -0.96365 0.00000 0.00000 25 2PZ 0.01058 0.00000 0.00000 0.67018 0.15978 26 3S -0.96703 0.00000 0.00000 -0.23607 6.96829 27 3PX 0.00000 1.27324 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 1.27324 0.00000 0.00000 29 3PZ 0.16086 0.00000 0.00000 -0.53901 -2.73873 30 4XX 0.03299 0.00000 0.00000 -0.02269 -0.18444 31 4YY 0.03299 0.00000 0.00000 -0.02269 -0.18444 32 4ZZ 0.00113 0.00000 0.00000 -0.02937 -0.31632 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.02569 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.02569 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.40627 1.40627 1.55194 1.55194 1.87788 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.17976 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.17976 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.18884 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.18884 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.64805 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.64805 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.74830 0.00000 -0.66941 14 4XZ 0.64255 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.64255 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX -0.28299 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.28299 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX -0.11814 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 -0.11814 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX -0.13042 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.13042 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 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0.00000 -0.00001 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00059 32 4ZZ -0.00001 0.00359 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00179 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00179 Gross orbital populations: 1 1 1 C 1S 1.99168 2 2S 0.74710 3 2PX 0.53826 4 2PY 0.53826 5 2PZ 0.71768 6 3S 0.51877 7 3PX 0.37344 8 3PY 0.37344 9 3PZ 0.11967 10 4XX -0.02449 11 4YY -0.02449 12 4ZZ 0.01736 13 4XY 0.00000 14 4XZ 0.00693 15 4YZ 0.00693 16 2 H 1S 0.41727 17 2S 0.34375 18 3PX 0.00116 19 3PY 0.00116 20 3PZ 0.00817 21 3 N 1S 1.99299 22 2S 0.89184 23 2PX 0.64069 24 2PY 0.64069 25 2PZ 0.83092 26 3S 1.11099 27 3PX 0.42981 28 3PY 0.42981 29 3PZ 0.38740 30 4XX -0.01906 31 4YY -0.01906 32 4ZZ -0.00848 33 4XY 0.00000 34 4XZ 0.00971 35 4YZ 0.00971 Condensed to atoms (all electrons): 1 2 3 1 C 4.919861 0.309021 0.671658 2 H 0.309021 0.477960 -0.015480 3 N 0.671658 -0.015480 6.671781 Mulliken charges: 1 1 C 0.099460 2 H 0.228499 3 N -0.327959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327959 3 N -0.327959 Electronic spatial extent (au): = 57.0525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.1309 Tot= 3.1309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0549 YY= -12.0549 ZZ= -8.5618 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1644 YY= -1.1644 ZZ= 2.3288 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -9.5753 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1969 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1969 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.3824 YYYY= -11.3824 ZZZZ= -37.7945 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.7941 XXZZ= -11.0398 YYZZ= -11.0398 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.096355864799D+01 E-N=-2.588793220310D+02 KE= 9.176508024216D+01 Symmetry A1 KE= 8.624636695405D+01 Symmetry A2 KE= 1.100672506162D-50 Symmetry B1 KE= 2.759356644059D+00 Symmetry B2 KE= 2.759356644059D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.393078 21.970866 2 O -10.292054 15.887870 3 O -0.866583 2.083534 4 O -0.564606 1.304753 5 O -0.386800 1.876161 6 O -0.329339 1.379678 7 O -0.329339 1.379678 8 V -0.023623 1.638937 9 V -0.023623 1.638937 10 V -0.017733 1.321685 11 V 0.297974 1.428550 12 V 0.527932 2.018710 13 V 0.527932 2.018710 14 V 0.621444 2.335725 15 V 0.659503 2.165192 16 V 0.718895 2.074068 17 V 0.755163 2.673068 18 V 0.755163 2.673068 19 V 0.836452 2.563453 20 V 1.341481 2.358005 21 V 1.406268 2.577830 22 V 1.406268 2.577830 23 V 1.551942 2.644927 24 V 1.551942 2.644927 25 V 1.877877 2.986229 26 V 1.877877 2.986229 27 V 1.988703 3.419983 28 V 2.011936 2.945278 29 V 2.011936 2.945278 30 V 2.524938 3.730364 31 V 2.524938 3.730364 32 V 2.596302 4.216653 33 V 3.140186 5.648133 34 V 3.665132 9.658152 35 V 4.219393 9.233844 Total kinetic energy from orbitals= 9.176508024217D+01 ******************************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: HCN optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99959 -10.21055 2 C 1 S Val( 2S) 1.12755 -0.36202 3 C 1 S Ryd( 3S) 0.00616 0.69008 4 C 1 S Ryd( 4S) 0.00003 3.89511 5 C 1 px Val( 2p) 0.89391 -0.14851 6 C 1 px Ryd( 3p) 0.00013 0.53077 7 C 1 py Val( 2p) 0.89391 -0.14851 8 C 1 py Ryd( 3p) 0.00013 0.53077 9 C 1 pz Val( 2p) 1.03459 -0.05126 10 C 1 pz Ryd( 3p) 0.01243 0.68858 11 C 1 dxy Ryd( 3d) 0.00000 1.68233 12 C 1 dxz Ryd( 3d) 0.00129 1.92795 13 C 1 dyz Ryd( 3d) 0.00129 1.92795 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.68234 15 C 1 dz2 Ryd( 3d) 0.00105 2.63488 16 H 2 S Val( 1S) 0.71439 -0.11614 17 H 2 S Ryd( 2S) 0.00027 0.61161 18 H 2 px Ryd( 2p) 0.00006 2.03108 19 H 2 py Ryd( 2p) 0.00006 2.03108 20 H 2 pz Ryd( 2p) 0.00061 2.64602 21 N 3 S Cor( 1S) 1.99978 -14.19795 22 N 3 S Val( 2S) 1.69204 -0.66824 23 N 3 S Ryd( 3S) 0.00562 1.27767 24 N 3 S Ryd( 4S) 0.00001 3.61910 25 N 3 px Val( 2p) 1.10247 -0.18239 26 N 3 px Ryd( 3p) 0.00003 0.74602 27 N 3 py Val( 2p) 1.10247 -0.18239 28 N 3 py Ryd( 3p) 0.00003 0.74602 29 N 3 pz Val( 2p) 1.40346 -0.20253 30 N 3 pz Ryd( 3p) 0.00129 0.73218 31 N 3 dxy Ryd( 3d) 0.00000 1.74748 32 N 3 dxz Ryd( 3d) 0.00210 1.96836 33 N 3 dyz Ryd( 3d) 0.00210 1.96836 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.74748 35 N 3 dz2 Ryd( 3d) 0.00112 2.57809 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.02794 1.99959 3.94997 0.02251 5.97206 H 2 0.28459 0.00000 0.71439 0.00101 0.71541 N 3 -0.31253 1.99978 5.30044 0.01231 7.31253 ======================================================================= * Total * 0.00000 3.99937 9.96480 0.03583 14.00000 Natural Population -------------------------------------------------------- Core 3.99937 ( 99.9842% of 4) Valence 9.96480 ( 99.6480% of 10) Natural Minimal Basis 13.96417 ( 99.7441% of 14) Natural Rydberg Basis 0.03583 ( 0.2559% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 2.82)3S( 0.01)3p( 0.01) H 2 1S( 0.71) N 3 [core]2S( 1.69)2p( 3.61)3S( 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 13.96484 0.03516 2 4 0 1 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99937 ( 99.984% of 4) Valence Lewis 9.96547 ( 99.655% of 10) ================== ============================ Total Lewis 13.96484 ( 99.749% of 14) ----------------------------------------------------- Valence non-Lewis 0.02554 ( 0.182% of 14) Rydberg non-Lewis 0.00963 ( 0.069% of 14) ================== ============================ Total non-Lewis 0.03516 ( 0.251% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99646) BD ( 1) C 1 - H 2 ( 64.96%) 0.8059* C 1 s( 48.86%)p 1.05( 51.11%)d 0.00( 0.03%) -0.0001 0.6977 0.0433 0.0010 0.0000 0.0000 0.0000 0.0000 -0.7146 0.0203 0.0000 0.0000 0.0000 0.0000 0.0171 ( 35.04%) 0.5920* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0020 0.0000 0.0000 0.0289 2. (1.99917) BD ( 1) C 1 - N 3 ( 43.43%) 0.6590* C 1 s( 51.07%)p 0.96( 48.86%)d 0.00( 0.06%) 0.0000 0.7121 -0.0598 -0.0019 0.0000 0.0000 0.0000 0.0000 0.6945 0.0794 0.0000 0.0000 0.0000 0.0000 0.0252 ( 56.57%) 0.7521* N 3 s( 33.31%)p 2.00( 66.61%)d 0.00( 0.08%) 0.0000 0.5746 -0.0538 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8161 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0284 3. (1.99994) BD ( 2) C 1 - N 3 ( 44.77%) 0.6691* C 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0380 0.0000 0.0000 0.0000 ( 55.23%) 0.7432* N 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9990 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0436 0.0000 0.0000 0.0000 4. (1.99994) BD ( 3) C 1 - N 3 ( 44.77%) 0.6691* C 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0119 0.0000 0.0000 0.0000 0.0000 0.0380 0.0000 0.0000 ( 55.23%) 0.7432* N 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0053 0.0000 0.0000 0.0000 0.0000 -0.0436 0.0000 0.0000 5. (1.99959) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99978) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.96997) LP ( 1) N 3 s( 66.97%)p 0.49( 33.02%)d 0.00( 0.01%) -0.0004 0.8181 0.0224 -0.0004 0.0000 0.0000 0.0000 0.0000 0.5743 -0.0169 0.0000 0.0000 0.0000 0.0000 -0.0102 8. (0.00732) RY*( 1) C 1 s( 16.43%)p 5.02( 82.53%)d 0.06( 1.04%) 0.0000 0.0666 0.3955 -0.0587 0.0000 0.0000 0.0000 0.0000 0.0655 -0.9061 0.0000 0.0000 0.0000 0.0000 0.1019 9. (0.00003) RY*( 2) C 1 s( 4.09%)p 0.32( 1.31%)d23.11( 94.59%) 10. (0.00001) RY*( 3) C 1 s( 84.20%)p 0.19( 15.76%)d 0.00( 0.04%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 95.34%)p 0.00( 0.42%)d 0.04( 4.24%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00028) RY*( 1) H 2 s( 99.24%)p 0.01( 0.76%) -0.0045 0.9962 0.0000 0.0000 0.0872 19. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00006) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00004) RY*( 4) H 2 s( 0.84%)p99.99( 99.16%) 22. (0.00175) RY*( 1) N 3 s( 65.29%)p 0.53( 34.59%)d 0.00( 0.12%) 0.0000 0.0204 0.8058 0.0553 0.0000 0.0000 0.0000 0.0000 -0.0425 0.5866 0.0000 0.0000 0.0000 0.0000 0.0351 23. (0.00007) RY*( 2) N 3 s( 29.42%)p 2.01( 59.04%)d 0.39( 11.54%) 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 5.06%)p 1.33( 6.71%)d17.45( 88.23%) 32. (0.02357) BD*( 1) C 1 - H 2 ( 35.04%) 0.5920* C 1 s( 48.86%)p 1.05( 51.11%)d 0.00( 0.03%) 0.0001 -0.6977 -0.0433 -0.0010 0.0000 0.0000 0.0000 0.0000 0.7146 -0.0203 0.0000 0.0000 0.0000 0.0000 -0.0171 ( 64.96%) -0.8059* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0020 0.0000 0.0000 -0.0289 33. (0.00196) BD*( 1) C 1 - N 3 ( 56.57%) 0.7521* C 1 s( 51.07%)p 0.96( 48.86%)d 0.00( 0.06%) 0.0000 0.7121 -0.0598 -0.0019 0.0000 0.0000 0.0000 0.0000 0.6945 0.0794 0.0000 0.0000 0.0000 0.0000 0.0252 ( 43.43%) -0.6590* N 3 s( 33.31%)p 2.00( 66.61%)d 0.00( 0.08%) 0.0000 0.5746 -0.0538 0.0011 0.0000 0.0000 0.0000 0.0000 -0.8161 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0284 34. (0.00000) BD*( 2) C 1 - N 3 ( 55.23%) 0.7432* C 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) ( 44.77%) -0.6691* N 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 35. (0.00000) BD*( 3) C 1 - N 3 ( 55.23%) 0.7432* C 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) ( 44.77%) -0.6691* N 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 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 ======================================================================================== 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 3) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 22. RY*( 1) N 3 2.74 1.75 0.062 1. BD ( 1) C 1 - H 2 / 33. BD*( 1) C 1 - N 3 1.73 1.15 0.040 2. BD ( 1) C 1 - N 3 / 8. RY*( 1) C 1 0.56 1.57 0.026 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.57 10.84 0.070 5. CR ( 1) C 1 / 22. RY*( 1) N 3 0.95 11.38 0.093 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.84 10.35 0.083 6. CR ( 1) N 3 / 8. RY*( 1) C 1 3.75 14.88 0.211 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.21 14.34 0.160 7. LP ( 1) N 3 / 8. RY*( 1) C 1 7.91 1.27 0.090 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 10.60 0.73 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) C 1 - H 2 1.99646 -0.58577 22(v),33(g) 2. BD ( 1) C 1 - N 3 1.99917 -0.89569 8(g) 3. BD ( 2) C 1 - N 3 1.99994 -0.32926 4. BD ( 3) C 1 - N 3 1.99994 -0.32926 5. CR ( 1) C 1 1.99959 -10.21067 22(v),32(g),18(v) 6. CR ( 1) N 3 1.99978 -14.19905 8(v),32(v) 7. LP ( 1) N 3 1.96997 -0.59022 32(v),8(v) 8. RY*( 1) C 1 0.00732 0.67782 9. RY*( 2) C 1 0.00003 2.78534 10. RY*( 3) C 1 0.00001 0.69261 11. RY*( 4) C 1 0.00000 0.53209 12. RY*( 5) C 1 0.00000 3.73429 13. RY*( 6) C 1 0.00000 1.68233 14. RY*( 7) C 1 0.00000 1.92407 15. RY*( 8) C 1 0.00000 1.92407 16. RY*( 9) C 1 0.00000 1.68234 17. RY*( 10) C 1 0.00000 0.53209 18. RY*( 1) H 2 0.00028 0.63277 19. RY*( 2) H 2 0.00006 2.03108 20. RY*( 3) H 2 0.00006 2.03108 21. RY*( 4) H 2 0.00004 2.62013 22. RY*( 1) N 3 0.00175 1.16504 23. RY*( 2) N 3 0.00007 1.07748 24. RY*( 3) N 3 0.00000 0.74550 25. RY*( 4) N 3 0.00000 0.74550 26. RY*( 5) N 3 0.00000 3.63321 27. RY*( 6) N 3 0.00000 1.74748 28. RY*( 7) N 3 0.00000 1.96737 29. RY*( 8) N 3 0.00000 1.96737 30. RY*( 9) N 3 0.00000 1.74748 31. RY*( 10) N 3 0.00000 2.31747 32. BD*( 1) C 1 - H 2 0.02357 0.14180 33. BD*( 1) C 1 - N 3 0.00196 0.56805 34. BD*( 2) C 1 - N 3 0.00000 0.00243 35. BD*( 3) C 1 - N 3 0.00000 0.00243 ------------------------------- Total Lewis 13.96484 ( 99.7488%) Valence non-Lewis 0.02554 ( 0.1824%) Rydberg non-Lewis 0.00963 ( 0.0688%) ------------------------------- 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 6 0.000000000 0.000000000 0.125969725 2 1 0.000000000 0.000000000 0.091886797 3 7 0.000000000 0.000000000 -0.217856522 ------------------------------------------------------------------- Cartesian Forces: Max 0.217856522 RMS 0.089301623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.217856522 RMS 0.118220819 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.18600 R2 0.00000 0.67193 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 0 Eigenvalues --- 0.03015 0.03015 0.18600 0.67193 RFO step: Lambda=-9.24192522D-02 EMin= 3.01458860D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.14003921 RMS(Int)= 0.01352419 Iteration 2 RMS(Cart)= 0.01104246 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.09189 0.00000 -0.22705 -0.22705 2.22960 R2 2.45664 -0.21786 0.00000 -0.19608 -0.19608 2.26056 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.217857 0.000450 NO RMS Force 0.118221 0.000300 NO Maximum Displacement 0.216727 0.001800 NO RMS Displacement 0.149733 0.001200 NO Predicted change in Energy=-4.586918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.579033 2 1 0 0.000000 0.000000 -1.758884 3 7 0 0.000000 0.000000 0.617203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.179851 0.000000 3 N 1.196237 2.376088 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.513843 2 1 0 0.000000 0.000000 -1.693694 3 7 0 0.000000 0.000000 0.682393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.5102332 40.5102332 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.8295063405 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 7.23D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\HCN\HHe_HCN_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -93.4142353395 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0129 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.020315224 2 1 0.000000000 0.000000000 0.061759499 3 7 0.000000000 0.000000000 -0.082074724 ------------------------------------------------------------------- Cartesian Forces: Max 0.082074724 RMS 0.034901774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.082074724 RMS 0.051357804 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= -4.91D-02 DEPred=-4.59D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.16278 R2 -0.03484 0.73280 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03015 0.03015 0.16065 0.73492 RFO step: Lambda=-1.53408137D-03 EMin= 3.01458860D-02 Quartic linear search produced a step of 0.52849. Iteration 1 RMS(Cart)= 0.10339791 RMS(Int)= 0.00206200 Iteration 2 RMS(Cart)= 0.00168362 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22960 -0.06176 -0.11999 -0.08413 -0.20412 2.02547 R2 2.26056 -0.08207 -0.10363 0.01884 -0.08479 2.17577 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.082075 0.000450 NO RMS Force 0.051358 0.000300 NO Maximum Displacement 0.164345 0.001800 NO RMS Displacement 0.105010 0.001200 NO Predicted change in Energy=-1.414325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.600083 2 1 0 0.000000 0.000000 -1.671917 3 7 0 0.000000 0.000000 0.551285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.071833 0.000000 3 N 1.151369 2.223202 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.499125 2 1 0 0.000000 0.000000 -1.570958 3 7 0 0.000000 0.000000 0.652244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.5512439 44.5512439 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9319461749 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 5.89D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\HCN\HHe_HCN_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -93.4244957952 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 6 0.000000000 0.000000000 -0.016897466 2 1 0.000000000 0.000000000 0.002251750 3 7 0.000000000 0.000000000 0.014645716 ------------------------------------------------------------------- Cartesian Forces: Max 0.016897466 RMS 0.007491415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014645716 RMS 0.007408903 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-02 DEPred=-1.41D-02 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 8.4853D-01 6.6310D-01 Trust test= 7.25D-01 RLast= 2.21D-01 DXMaxT set to 6.63D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.25024 R2 0.09939 0.90146 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03015 0.03015 0.23541 0.91629 RFO step: Lambda=-2.94608508D-04 EMin= 3.01458860D-02 Quartic linear search produced a step of -0.03055. Iteration 1 RMS(Cart)= 0.00751824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02547 -0.00225 0.00624 -0.02504 -0.01880 2.00667 R2 2.17577 0.01465 0.00259 0.01542 0.01801 2.19378 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014646 0.000450 NO RMS Force 0.007409 0.000300 NO Maximum Displacement 0.012269 0.001800 NO RMS Displacement 0.007518 0.001200 NO Predicted change in Energy=-1.493292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.606575 2 1 0 0.000000 0.000000 -1.668460 3 7 0 0.000000 0.000000 0.554321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.061885 0.000000 3 N 1.160897 2.222781 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.504599 2 1 0 0.000000 0.000000 -1.566484 3 7 0 0.000000 0.000000 0.656297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.0596215 44.0596215 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8015836690 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 6.05D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\HCN\HHe_HCN_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -93.4245100708 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.014993166 2 1 0.000000000 0.000000000 -0.005753766 3 7 0.000000000 0.000000000 -0.009239400 ------------------------------------------------------------------- Cartesian Forces: Max 0.014993166 RMS 0.006175825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009239400 RMS 0.005442250 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.43D-05 DEPred=-1.49D-04 R= 9.56D-02 Trust test= 9.56D-02 RLast= 2.60D-02 DXMaxT set to 3.32D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.34284 R2 -0.08664 1.23610 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03015 0.03015 0.33451 1.24442 RFO step: Lambda=-1.71912117D-05 EMin= 3.01458860D-02 Quartic linear search produced a step of -0.47667. Iteration 1 RMS(Cart)= 0.00544340 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.09D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00667 0.00575 0.00896 0.00637 0.01533 2.02200 R2 2.19378 -0.00924 -0.00858 0.00214 -0.00645 2.18733 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009239 0.000450 NO RMS Force 0.005442 0.000300 NO Maximum Displacement 0.008072 0.001800 NO RMS Displacement 0.005443 0.001200 NO Predicted change in Energy=-7.323550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.602734 2 1 0 0.000000 0.000000 -1.672731 3 7 0 0.000000 0.000000 0.554751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.069998 0.000000 3 N 1.157485 2.227482 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502314 2 1 0 0.000000 0.000000 -1.572312 3 7 0 0.000000 0.000000 0.655171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.1772171 44.1772171 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8318276336 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 6.01D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\HCN\HHe_HCN_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -93.4245807043 A.U. after 8 cycles NFock= 8 Conv=0.57D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000039383 2 1 0.000000000 0.000000000 0.000698821 3 7 0.000000000 0.000000000 -0.000738204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738204 RMS 0.000339091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000738204 RMS 0.000508256 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.06D-05 DEPred=-7.32D-05 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 5.5760D-01 4.9897D-02 Trust test= 9.64D-01 RLast= 1.66D-02 DXMaxT set to 3.32D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.39556 R2 -0.06017 1.17546 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03015 0.03015 0.39095 1.18007 RFO step: Lambda=-1.62159830D-06 EMin= 3.01458860D-02 Quartic linear search produced a step of -0.03915. Iteration 1 RMS(Cart)= 0.00095239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02200 -0.00070 -0.00060 -0.00129 -0.00189 2.02012 R2 2.18733 -0.00074 0.00025 -0.00098 -0.00072 2.18661 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000952 0.001200 YES Predicted change in Energy=-9.230140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.602939 2 1 0 0.000000 0.000000 -1.671939 3 7 0 0.000000 0.000000 0.554163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.069000 0.000000 3 N 1.157102 2.226102 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502194 2 1 0 0.000000 0.000000 -1.571194 3 7 0 0.000000 0.000000 0.654908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2146266 44.2146266 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8419799710 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 6.00D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\HCN\HHe_HCN_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -93.4245815110 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000120265 2 1 0.000000000 0.000000000 -0.000058601 3 7 0.000000000 0.000000000 0.000178866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178866 RMS 0.000074454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000178866 RMS 0.000094111 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -8.07D-07 DEPred=-9.23D-07 R= 8.74D-01 Trust test= 8.74D-01 RLast= 2.02D-03 DXMaxT set to 3.32D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.40522 R2 -0.00919 1.29191 A1 0.00000 0.00000 0.03015 A2 0.00000 0.00000 0.00000 0.03015 ITU= 0 1 -1 1 1 Eigenvalues --- 0.03015 0.03015 0.40512 1.29201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.36941516D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88531 0.11469 Iteration 1 RMS(Cart)= 0.00010158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02012 0.00006 0.00022 -0.00007 0.00015 2.02026 R2 2.18661 0.00018 0.00008 0.00006 0.00014 2.18675 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.680616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.069 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1571 -DE/DX = 0.0002 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.602939 2 1 0 0.000000 0.000000 -1.671939 3 7 0 0.000000 0.000000 0.554163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.069000 0.000000 3 N 1.157102 2.226102 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502194 2 1 0 0.000000 0.000000 -1.571194 3 7 0 0.000000 0.000000 0.654908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2146266 44.2146266 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. 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0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 N 1S 2.07621 22 2S -0.03251 0.44454 23 2PX 0.00000 0.00000 0.42008 24 2PY 0.00000 0.00000 0.00000 0.42008 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.60664 26 3S -0.04543 0.44087 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12023 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12023 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15852 30 4XX -0.00052 -0.00830 0.00000 0.00000 0.00000 31 4YY -0.00052 -0.00830 0.00000 0.00000 0.00000 32 4ZZ -0.00029 -0.01106 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.78412 27 3PX 0.00000 0.12761 28 3PY 0.00000 0.00000 0.12761 29 3PZ 0.00000 0.00000 0.00000 0.15584 30 4XX -0.00804 0.00000 0.00000 0.00000 0.00082 31 4YY -0.00804 0.00000 0.00000 0.00000 0.00027 32 4ZZ -0.02464 0.00000 0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00082 32 4ZZ -0.00021 0.00512 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00227 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.73688 3 2PX 0.58561 4 2PY 0.58561 5 2PZ 0.81648 6 3S 0.39338 7 3PX 0.34956 8 3PY 0.34956 9 3PZ 0.05042 10 4XX -0.02607 11 4YY -0.02607 12 4ZZ 0.01407 13 4XY 0.00000 14 4XZ 0.00959 15 4YZ 0.00959 16 2 H 1S 0.50797 17 2S 0.26857 18 3PX 0.00260 19 3PY 0.00260 20 3PZ 0.00936 21 3 N 1S 1.99291 22 2S 0.85588 23 2PX 0.64804 24 2PY 0.64804 25 2PZ 0.95449 26 3S 1.09409 27 3PX 0.39083 28 3PY 0.39083 29 3PZ 0.41327 30 4XX -0.01898 31 4YY -0.01898 32 4ZZ -0.00956 33 4XY 0.00000 34 4XZ 0.01377 35 4YZ 0.01377 Condensed to atoms (all electrons): 1 2 3 1 C 4.643583 0.352589 0.844326 2 H 0.352589 0.472566 -0.034054 3 N 0.844326 -0.034054 6.558130 Mulliken charges: 1 1 C 0.159502 2 H 0.208900 3 N -0.368402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.368402 3 N -0.368402 Electronic spatial extent (au): = 48.9803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8938 Tot= 2.8938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3835 YY= -11.3835 ZZ= -9.5668 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6056 YY= -0.6056 ZZ= 1.2112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8702 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1408 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1408 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2806 YYYY= -10.2806 ZZZZ= -35.0401 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4269 XXZZ= -8.6693 YYZZ= -8.6693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.384197997104D+01 E-N=-2.652738206894D+02 KE= 9.253967660978D+01 Symmetry A1 KE= 8.689592177695D+01 Symmetry A2 KE=-8.255043796216D-51 Symmetry B1 KE= 2.821877416416D+00 Symmetry B2 KE= 2.821877416416D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.360520 21.963346 2 O -10.246127 15.873837 3 O -0.919919 2.298579 4 O -0.607671 1.304405 5 O -0.380644 2.007794 6 O -0.359362 1.410939 7 O -0.359362 1.410939 8 V 0.019267 1.596102 9 V 0.019267 1.596102 10 V 0.082111 1.151905 11 V 0.277848 1.193998 12 V 0.519831 1.974295 13 V 0.519831 1.974295 14 V 0.633820 1.848747 15 V 0.690045 1.973704 16 V 0.769937 2.703852 17 V 0.769937 2.703852 18 V 0.801586 2.317675 19 V 1.079755 3.651765 20 V 1.437281 2.667296 21 V 1.437281 2.667296 22 V 1.438773 2.508408 23 V 1.506353 2.605381 24 V 1.506353 2.605381 25 V 1.949331 3.062873 26 V 1.949331 3.062873 27 V 2.109602 3.184812 28 V 2.109602 3.184812 29 V 2.387526 3.878134 30 V 2.842336 4.098049 31 V 2.842336 4.098049 32 V 2.858771 5.179792 33 V 3.522349 7.345494 34 V 3.848816 10.055857 35 V 4.694713 9.172857 Total kinetic energy from orbitals= 9.253967660978D+01 ******************************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: HCN optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.12408 2 C 1 S Val( 2S) 0.98720 -0.23783 3 C 1 S Ryd( 3S) 0.00805 0.87950 4 C 1 S Ryd( 4S) 0.00006 3.62229 5 C 1 px Val( 2p) 0.91669 -0.12769 6 C 1 px Ryd( 3p) 0.00030 0.52025 7 C 1 py Val( 2p) 0.91669 -0.12769 8 C 1 py Ryd( 3p) 0.00030 0.52025 9 C 1 pz Val( 2p) 1.08388 0.04337 10 C 1 pz Ryd( 3p) 0.01230 0.71268 11 C 1 dxy Ryd( 3d) 0.00000 1.72945 12 C 1 dxz Ryd( 3d) 0.00062 2.38658 13 C 1 dyz Ryd( 3d) 0.00062 2.38658 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72945 15 C 1 dz2 Ryd( 3d) 0.00073 3.49801 16 H 2 S Val( 1S) 0.76439 0.02336 17 H 2 S Ryd( 2S) 0.00043 0.49897 18 H 2 px Ryd( 2p) 0.00009 2.15548 19 H 2 py Ryd( 2p) 0.00009 2.15548 20 H 2 pz Ryd( 2p) 0.00054 3.07751 21 N 3 S Cor( 1S) 1.99972 -14.10810 22 N 3 S Val( 2S) 1.60757 -0.60459 23 N 3 S Ryd( 3S) 0.00752 1.60622 24 N 3 S Ryd( 4S) 0.00001 3.81855 25 N 3 px Val( 2p) 1.07790 -0.16397 26 N 3 px Ryd( 3p) 0.00010 0.75043 27 N 3 py Val( 2p) 1.07790 -0.16397 28 N 3 py Ryd( 3p) 0.00010 0.75043 29 N 3 pz Val( 2p) 1.51976 -0.19377 30 N 3 pz Ryd( 3p) 0.00258 0.76384 31 N 3 dxy Ryd( 3d) 0.00000 1.72623 32 N 3 dxz Ryd( 3d) 0.00429 1.81781 33 N 3 dyz Ryd( 3d) 0.00429 1.81781 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.72623 35 N 3 dz2 Ryd( 3d) 0.00585 2.52531 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07315 1.99940 3.90446 0.02299 5.92685 H 2 0.23445 0.00000 0.76439 0.00115 0.76555 N 3 -0.30761 1.99972 5.28314 0.02474 7.30761 ======================================================================= * Total * 0.00000 3.99912 9.95199 0.04889 14.00000 Natural Population -------------------------------------------------------- Core 3.99912 ( 99.9780% of 4) Valence 9.95199 ( 99.5199% of 10) Natural Minimal Basis 13.95111 ( 99.6508% of 14) Natural Rydberg Basis 0.04889 ( 0.3492% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 2 1S( 0.76) N 3 [core]2S( 1.61)2p( 3.68)3S( 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 13.97107 0.02893 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99912 ( 99.978% of 4) Valence Lewis 9.97195 ( 99.719% of 10) ================== ============================ Total Lewis 13.97107 ( 99.793% of 14) ----------------------------------------------------- Valence non-Lewis 0.01365 ( 0.097% of 14) Rydberg non-Lewis 0.01529 ( 0.109% of 14) ================== ============================ Total non-Lewis 0.02893 ( 0.207% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99481) BD ( 1) C 1 - H 2 ( 62.00%) 0.7874* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) 0.0002 -0.7287 -0.0391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.6834 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0195 ( 38.00%) 0.6165* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0247 2. (1.99991) BD ( 1) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 0.0000 3. (1.99991) BD ( 2) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 4. (1.99871) BD ( 3) C 1 - N 3 ( 41.93%) 0.6475* C 1 s( 46.91%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 58.07%) 0.7620* N 3 s( 45.34%)p 1.20( 54.27%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7364 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 5. (1.99940) CR ( 1) C 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99972) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97861) LP ( 1) N 3 s( 54.92%)p 0.82( 45.02%)d 0.00( 0.06%) -0.0005 0.7404 0.0303 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6704 -0.0268 0.0000 0.0000 0.0000 0.0000 -0.0254 8. (0.01172) RY*( 1) C 1 s( 27.33%)p 2.62( 71.68%)d 0.04( 0.99%) 0.0000 0.0474 0.5174 -0.0574 0.0000 0.0000 0.0000 0.0000 0.0738 -0.8434 0.0000 0.0000 0.0000 0.0000 0.0997 9. (0.00003) RY*( 2) C 1 s( 9.75%)p 0.82( 7.99%)d 8.44( 82.26%) 10. (0.00001) RY*( 3) C 1 s( 66.13%)p 0.31( 20.35%)d 0.20( 13.52%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 96.63%)p 0.00( 0.21%)d 0.03( 3.17%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00043) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) -0.0011 0.9992 0.0000 0.0000 -0.0389 19. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00006) RY*( 4) H 2 s( 0.21%)p99.99( 99.79%) 22. (0.00272) RY*( 1) N 3 s( 70.34%)p 0.40( 28.32%)d 0.02( 1.33%) 0.0000 0.0345 0.8368 0.0452 0.0000 0.0000 0.0000 0.0000 -0.0591 0.5289 0.0000 0.0000 0.0000 0.0000 -0.1155 23. (0.00013) RY*( 2) N 3 s( 27.13%)p 1.89( 51.18%)d 0.80( 21.69%) 0.0000 -0.0247 0.5190 -0.0368 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.7154 0.0000 0.0000 0.0000 0.0000 0.4657 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 2.58%)p 8.14( 20.95%)d29.70( 76.47%) 32. (0.01093) BD*( 1) C 1 - H 2 ( 38.00%) 0.6165* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) -0.0002 0.7287 0.0391 0.0023 0.0000 0.0000 0.0000 0.0000 -0.6834 0.0073 0.0000 0.0000 0.0000 0.0000 0.0195 ( 62.00%) -0.7874* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0247 33. (0.00000) BD*( 1) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 34. (0.00000) BD*( 2) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 35. (0.00272) BD*( 3) C 1 - N 3 ( 58.07%) 0.7620* C 1 s( 46.91%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 41.93%) -0.6475* N 3 s( 45.34%)p 1.20( 54.27%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7364 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 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 ( 1) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 22. RY*( 1) N 3 3.17 2.09 0.073 1. BD ( 1) C 1 - H 2 / 35. BD*( 3) C 1 - N 3 2.20 1.56 0.052 4. BD ( 3) C 1 - N 3 / 8. RY*( 1) C 1 0.84 1.85 0.035 4. BD ( 3) C 1 - N 3 / 32. BD*( 1) C 1 - H 2 2.33 1.49 0.053 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.76 10.62 0.080 5. CR ( 1) C 1 / 22. RY*( 1) N 3 1.58 11.56 0.121 5. CR ( 1) C 1 / 23. RY*( 2) N 3 0.65 11.46 0.077 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.65 10.56 0.074 5. CR ( 1) C 1 / 35. BD*( 3) C 1 - N 3 1.06 11.03 0.097 6. CR ( 1) N 3 / 8. RY*( 1) C 1 5.01 14.90 0.245 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.89 14.54 0.184 7. LP ( 1) N 3 / 8. RY*( 1) C 1 13.38 1.33 0.119 7. LP ( 1) N 3 / 12. RY*( 5) C 1 0.88 3.91 0.053 7. LP ( 1) N 3 / 18. RY*( 1) H 2 0.59 1.03 0.022 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 8.90 0.97 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) C 1 - H 2 1.99481 -0.65426 22(v),35(g) 2. BD ( 1) C 1 - N 3 1.99991 -0.35925 3. BD ( 2) C 1 - N 3 1.99991 -0.35925 4. BD ( 3) C 1 - N 3 1.99871 -1.05993 32(g),8(g) 5. CR ( 1) C 1 1.99940 -10.12432 22(v),35(g),18(v),23(v) 32(g) 6. CR ( 1) N 3 1.99972 -14.10943 8(v),32(v) 7. LP ( 1) N 3 1.97861 -0.53915 8(v),32(v),12(v),18(r) 8. RY*( 1) C 1 0.01172 0.79176 9. RY*( 2) C 1 0.00003 3.42897 10. RY*( 3) C 1 0.00001 1.09893 11. RY*( 4) C 1 0.00000 0.52345 12. RY*( 5) C 1 0.00000 3.36617 13. RY*( 6) C 1 0.00000 1.72945 14. RY*( 7) C 1 0.00000 2.38307 15. RY*( 8) C 1 0.00000 2.38307 16. RY*( 9) C 1 0.00000 1.72945 17. RY*( 10) C 1 0.00000 0.52345 18. RY*( 1) H 2 0.00043 0.49253 19. RY*( 2) H 2 0.00009 2.15548 20. RY*( 3) H 2 0.00009 2.15548 21. RY*( 4) H 2 0.00006 3.07609 22. RY*( 1) N 3 0.00272 1.43317 23. RY*( 2) N 3 0.00013 1.33851 24. RY*( 3) N 3 0.00000 0.74906 25. RY*( 4) N 3 0.00000 0.74906 26. RY*( 5) N 3 0.00000 3.82191 27. RY*( 6) N 3 0.00000 1.72623 28. RY*( 7) N 3 0.00000 1.81832 29. RY*( 8) N 3 0.00000 1.81832 30. RY*( 9) N 3 0.00000 1.72623 31. RY*( 10) N 3 0.00000 2.10358 32. BD*( 1) C 1 - H 2 0.01093 0.43121 33. BD*( 1) C 1 - N 3 0.00000 0.06876 34. BD*( 2) C 1 - N 3 0.00000 0.06876 35. BD*( 3) C 1 - N 3 0.00272 0.90549 ------------------------------- Total Lewis 13.97107 ( 99.7933%) Valence non-Lewis 0.01365 ( 0.0975%) Rydberg non-Lewis 0.01529 ( 0.1092%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-045|FOpt|RB3LYP|6-31G(d,p)|C1H1N1|HH 2218|20-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine pop=(full,nbo)||HCN optimisation||0,1|C,0.,0.,-0.6 029387562|H,0.,0.,-1.67193871|N,0.,0.,0.5541631762||Version=EM64W-G09R evD.01|State=1-SG|HF=-93.4245815|RMSD=2.057e-009|RMSF=7.445e-005|Dipol e=0.,0.,-1.1385026|Quadrupole=-0.4502367,-0.4502367,0.9004735,0.,0.,0. |PG=C*V [C*(H1C1N1)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 23:12:40 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\HCN\HHe_HCN_optf_pop.chk" ---------------- HCN optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.6029387562 H,0,0.,0.,-1.67193871 N,0,0.,0.,0.5541631762 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.069 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1571 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.602939 2 1 0 0.000000 0.000000 -1.671939 3 7 0 0.000000 0.000000 0.554163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.069000 0.000000 3 N 1.157102 2.226102 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502194 2 1 0 0.000000 0.000000 -1.571194 3 7 0 0.000000 0.000000 0.654908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2146266 44.2146266 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 35 basis functions, 63 primitive gaussians, 35 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8419799710 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 6.00D-03 NBF= 19 2 7 7 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 19 2 7 7 Initial guess from the checkpoint file: "H:\1styearlab\HCN\HHe_HCN_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1086722. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -93.4245815110 A.U. after 1 cycles NFock= 1 Conv=0.46D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 35 NOA= 7 NOB= 7 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1062059. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 1.63D-15 8.33D-09 XBig12= 2.29D+01 3.10D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.63D-15 8.33D-09 XBig12= 1.26D+01 1.70D+00. 9 vectors produced by pass 2 Test12= 1.63D-15 8.33D-09 XBig12= 1.57D-01 1.89D-01. 9 vectors produced by pass 3 Test12= 1.63D-15 8.33D-09 XBig12= 1.53D-04 5.04D-03. 9 vectors produced by pass 4 Test12= 1.63D-15 8.33D-09 XBig12= 9.12D-08 1.13D-04. 5 vectors produced by pass 5 Test12= 1.63D-15 8.33D-09 XBig12= 3.09D-11 2.38D-06. 1 vectors produced by pass 6 Test12= 1.63D-15 8.33D-09 XBig12= 2.38D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 51 with 9 vectors. Isotropic polarizability for W= 0.000000 11.85 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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36052 -10.24613 -0.91992 -0.60767 -0.38064 Alpha occ. eigenvalues -- -0.35936 -0.35936 Alpha virt. eigenvalues -- 0.01927 0.01927 0.08211 0.27785 0.51983 Alpha virt. eigenvalues -- 0.51983 0.63382 0.69004 0.76994 0.76994 Alpha virt. eigenvalues -- 0.80159 1.07976 1.43728 1.43728 1.43877 Alpha virt. eigenvalues -- 1.50635 1.50635 1.94933 1.94933 2.10960 Alpha virt. eigenvalues -- 2.10960 2.38753 2.84234 2.84234 2.85877 Alpha virt. eigenvalues -- 3.52235 3.84882 4.69471 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.36052 -10.24613 -0.91992 -0.60767 -0.38064 1 1 C 1S 0.00004 0.99250 -0.15289 0.12825 0.06925 2 2S 0.00019 0.04926 0.28858 -0.26467 -0.15234 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00066 -0.00009 0.21037 0.34695 -0.24295 6 3S -0.00194 -0.00420 0.08849 -0.25438 -0.09965 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00146 0.00439 -0.08969 0.09064 0.01983 10 4XX 0.00009 -0.01057 -0.01902 0.00871 0.00341 11 4YY 0.00009 -0.01057 -0.01902 0.00871 0.00341 12 4ZZ -0.00212 -0.00772 0.01170 -0.00658 0.02662 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00060 -0.00116 0.03380 -0.30813 0.08273 17 2S -0.00039 0.00349 -0.04592 -0.17183 0.13642 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00061 -0.00084 0.00627 -0.01723 -0.00475 21 3 N 1S 0.99282 -0.00063 -0.18399 -0.07029 -0.11675 22 2S 0.03470 -0.00019 0.37027 0.15264 0.24630 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00242 0.00048 -0.20373 -0.01093 0.51155 26 3S 0.00558 -0.00430 0.40026 0.15377 0.45624 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00090 0.00225 -0.07653 0.01251 0.26814 30 4XX -0.00832 0.00005 -0.01752 -0.00458 0.00386 31 4YY -0.00832 0.00005 -0.01752 -0.00458 0.00386 32 4ZZ -0.00683 -0.00021 0.01124 -0.00409 -0.04868 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.35936 -0.35936 0.01927 0.01927 0.08211 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.12033 2 2S 0.00000 0.00000 0.00000 0.00000 -0.16293 3 2PX 0.41504 0.00000 0.43771 0.00000 0.00000 4 2PY 0.00000 0.41504 0.00000 0.43771 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27013 6 3S 0.00000 0.00000 0.00000 0.00000 -1.60568 7 3PX 0.23607 0.00000 0.65636 0.00000 0.00000 8 3PY 0.00000 0.23607 0.00000 0.65636 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.75617 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00281 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00281 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03813 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 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0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00227 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05937 2 2S -0.01740 0.35792 3 2PX 0.00000 0.00000 0.34451 4 2PY 0.00000 0.00000 0.00000 0.34451 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44731 6 3S -0.02109 0.17518 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11165 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11165 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00885 10 4XX -0.00099 -0.01255 0.00000 0.00000 0.00000 11 4YY -0.00099 -0.01255 0.00000 0.00000 0.00000 12 4ZZ -0.00134 0.00097 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00288 0.04516 0.00000 0.00000 0.09176 17 2S -0.00040 0.01128 0.00000 0.00000 0.05450 18 3PX 0.00000 0.00000 0.00140 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00140 0.00000 20 3PZ -0.00045 0.00427 0.00000 0.00000 0.00258 21 3 N 1S 0.00000 -0.00111 0.00000 0.00000 -0.00467 22 2S -0.00094 0.01433 0.00000 0.00000 0.05004 23 2PX 0.00000 0.00000 0.05457 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.05457 0.00000 25 2PZ -0.00656 0.07867 0.00000 0.00000 0.11865 26 3S -0.00232 0.00439 0.00000 0.00000 0.01678 27 3PX 0.00000 0.00000 0.06541 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.06541 0.00000 29 3PZ -0.01075 0.08063 0.00000 0.00000 0.02416 30 4XX 0.00002 -0.00141 0.00000 0.00000 -0.00267 31 4YY 0.00002 -0.00141 0.00000 0.00000 -0.00267 32 4ZZ -0.00144 0.01050 0.00000 0.00000 0.01186 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00806 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00806 0.00000 6 7 8 9 10 6 3S 0.16498 7 3PX 0.00000 0.11146 8 3PY 0.00000 0.00000 0.11146 9 3PZ 0.00000 0.00000 0.00000 0.03335 10 4XX -0.00528 0.00000 0.00000 0.00000 0.00112 11 4YY -0.00528 0.00000 0.00000 0.00000 0.00037 12 4ZZ 0.00012 0.00000 0.00000 0.00000 -0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.05638 0.00000 0.00000 0.03029 -0.00076 17 2S 0.03719 0.00000 0.00000 0.01012 -0.00014 18 3PX 0.00000 0.00103 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00103 0.00000 0.00000 20 3PZ 0.00188 0.00000 0.00000 0.00018 -0.00007 21 3 N 1S 0.00151 0.00000 0.00000 0.00148 0.00001 22 2S -0.02244 0.00000 0.00000 -0.01547 -0.00098 23 2PX 0.00000 0.04776 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.04776 0.00000 0.00000 25 2PZ 0.02626 0.00000 0.00000 -0.00418 -0.00150 26 3S -0.06213 0.00000 0.00000 -0.01636 -0.00281 27 3PX 0.00000 0.07487 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.07487 0.00000 0.00000 29 3PZ 0.04137 0.00000 0.00000 0.00170 -0.00235 30 4XX -0.00049 0.00000 0.00000 0.00120 0.00009 31 4YY -0.00049 0.00000 0.00000 0.00120 0.00003 32 4ZZ 0.00572 0.00000 0.00000 -0.00193 -0.00020 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00279 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00279 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00112 12 4ZZ -0.00007 0.00191 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00110 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 16 2 H 1S -0.00076 0.00438 0.00000 0.00000 0.00000 17 2S -0.00014 0.00368 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00015 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00015 20 3PZ -0.00007 0.00006 0.00000 0.00000 0.00000 21 3 N 1S 0.00001 -0.00133 0.00000 0.00000 0.00000 22 2S -0.00098 0.00843 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00539 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00539 25 2PZ -0.00150 -0.00981 0.00000 0.00000 0.00000 26 3S -0.00281 0.01357 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00260 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00260 29 3PZ -0.00235 -0.00526 0.00000 0.00000 0.00000 30 4XX 0.00003 -0.00003 0.00000 0.00000 0.00000 31 4YY 0.00009 -0.00003 0.00000 0.00000 0.00000 32 4ZZ -0.00020 -0.00110 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00066 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 17 18 19 20 16 2 H 1S 0.20586 17 2S 0.08252 0.10052 18 3PX 0.00000 0.00000 0.00022 19 3PY 0.00000 0.00000 0.00000 0.00022 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 21 3 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 22 2S -0.00005 -0.00129 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.00032 -0.01040 0.00000 0.00000 0.00002 26 3S 0.00033 0.00679 0.00000 0.00000 -0.00018 27 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00010 0.00000 29 3PZ -0.00388 -0.02477 0.00000 0.00000 0.00042 30 4XX 0.00000 0.00024 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00024 0.00000 0.00000 0.00000 32 4ZZ -0.00005 -0.00146 0.00000 0.00000 0.00001 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 N 1S 2.07621 22 2S -0.03251 0.44454 23 2PX 0.00000 0.00000 0.42008 24 2PY 0.00000 0.00000 0.00000 0.42008 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.60664 26 3S -0.04543 0.44087 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12023 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12023 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15852 30 4XX -0.00052 -0.00830 0.00000 0.00000 0.00000 31 4YY -0.00052 -0.00830 0.00000 0.00000 0.00000 32 4ZZ -0.00029 -0.01106 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.78412 27 3PX 0.00000 0.12761 28 3PY 0.00000 0.00000 0.12761 29 3PZ 0.00000 0.00000 0.00000 0.15584 30 4XX -0.00804 0.00000 0.00000 0.00000 0.00082 31 4YY -0.00804 0.00000 0.00000 0.00000 0.00027 32 4ZZ -0.02464 0.00000 0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00082 32 4ZZ -0.00021 0.00512 33 4XY 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00227 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.73688 3 2PX 0.58561 4 2PY 0.58561 5 2PZ 0.81648 6 3S 0.39338 7 3PX 0.34956 8 3PY 0.34956 9 3PZ 0.05042 10 4XX -0.02607 11 4YY -0.02607 12 4ZZ 0.01407 13 4XY 0.00000 14 4XZ 0.00959 15 4YZ 0.00959 16 2 H 1S 0.50797 17 2S 0.26857 18 3PX 0.00260 19 3PY 0.00260 20 3PZ 0.00936 21 3 N 1S 1.99291 22 2S 0.85588 23 2PX 0.64804 24 2PY 0.64804 25 2PZ 0.95449 26 3S 1.09409 27 3PX 0.39083 28 3PY 0.39083 29 3PZ 0.41327 30 4XX -0.01898 31 4YY -0.01898 32 4ZZ -0.00956 33 4XY 0.00000 34 4XZ 0.01377 35 4YZ 0.01377 Condensed to atoms (all electrons): 1 2 3 1 C 4.643583 0.352589 0.844326 2 H 0.352589 0.472566 -0.034054 3 N 0.844326 -0.034054 6.558130 Mulliken charges: 1 1 C 0.159502 2 H 0.208900 3 N -0.368402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.368402 3 N -0.368402 APT charges: 1 1 C -0.049239 2 H 0.245972 3 N -0.196733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.196733 3 N -0.196733 Electronic spatial extent (au): = 48.9803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8938 Tot= 2.8938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3835 YY= -11.3835 ZZ= -9.5668 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6056 YY= -0.6056 ZZ= 1.2112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8702 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1408 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1408 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2806 YYYY= -10.2806 ZZZZ= -35.0401 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4269 XXZZ= -8.6693 YYZZ= -8.6693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.384197997104D+01 E-N=-2.652738205612D+02 KE= 9.253967655275D+01 Symmetry A1 KE= 8.689592175575D+01 Symmetry A2 KE=-8.623755651949D-51 Symmetry B1 KE= 2.821877398498D+00 Symmetry B2 KE= 2.821877398498D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.360520 21.963346 2 O -10.246127 15.873837 3 O -0.919919 2.298579 4 O -0.607671 1.304405 5 O -0.380644 2.007794 6 O -0.359362 1.410939 7 O -0.359362 1.410939 8 V 0.019267 1.596102 9 V 0.019267 1.596102 10 V 0.082110 1.151905 11 V 0.277848 1.193998 12 V 0.519831 1.974295 13 V 0.519831 1.974295 14 V 0.633820 1.848747 15 V 0.690045 1.973704 16 V 0.769937 2.703852 17 V 0.769937 2.703852 18 V 0.801586 2.317675 19 V 1.079755 3.651765 20 V 1.437281 2.667296 21 V 1.437281 2.667296 22 V 1.438773 2.508408 23 V 1.506353 2.605381 24 V 1.506353 2.605381 25 V 1.949331 3.062873 26 V 1.949331 3.062873 27 V 2.109602 3.184812 28 V 2.109602 3.184812 29 V 2.387526 3.878134 30 V 2.842336 4.098049 31 V 2.842336 4.098049 32 V 2.858771 5.179792 33 V 3.522349 7.345494 34 V 3.848816 10.055857 35 V 4.694713 9.172857 Total kinetic energy from orbitals= 9.253967655275D+01 Exact polarizability: 7.774 0.000 7.774 0.000 0.000 19.988 Approx polarizability: 10.128 0.000 10.128 0.000 0.000 38.959 ******************************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: HCN optimisation Storage needed: 3899 in NPA, 5029 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.12408 2 C 1 S Val( 2S) 0.98720 -0.23783 3 C 1 S Ryd( 3S) 0.00805 0.87950 4 C 1 S Ryd( 4S) 0.00006 3.62229 5 C 1 px Val( 2p) 0.91669 -0.12769 6 C 1 px Ryd( 3p) 0.00030 0.52025 7 C 1 py Val( 2p) 0.91669 -0.12769 8 C 1 py Ryd( 3p) 0.00030 0.52025 9 C 1 pz Val( 2p) 1.08388 0.04337 10 C 1 pz Ryd( 3p) 0.01230 0.71268 11 C 1 dxy Ryd( 3d) 0.00000 1.72945 12 C 1 dxz Ryd( 3d) 0.00062 2.38658 13 C 1 dyz Ryd( 3d) 0.00062 2.38658 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72945 15 C 1 dz2 Ryd( 3d) 0.00073 3.49801 16 H 2 S Val( 1S) 0.76439 0.02336 17 H 2 S Ryd( 2S) 0.00043 0.49897 18 H 2 px Ryd( 2p) 0.00009 2.15548 19 H 2 py Ryd( 2p) 0.00009 2.15548 20 H 2 pz Ryd( 2p) 0.00054 3.07751 21 N 3 S Cor( 1S) 1.99972 -14.10810 22 N 3 S Val( 2S) 1.60757 -0.60459 23 N 3 S Ryd( 3S) 0.00752 1.60622 24 N 3 S Ryd( 4S) 0.00001 3.81855 25 N 3 px Val( 2p) 1.07790 -0.16397 26 N 3 px Ryd( 3p) 0.00010 0.75043 27 N 3 py Val( 2p) 1.07790 -0.16397 28 N 3 py Ryd( 3p) 0.00010 0.75043 29 N 3 pz Val( 2p) 1.51976 -0.19377 30 N 3 pz Ryd( 3p) 0.00258 0.76384 31 N 3 dxy Ryd( 3d) 0.00000 1.72623 32 N 3 dxz Ryd( 3d) 0.00429 1.81781 33 N 3 dyz Ryd( 3d) 0.00429 1.81781 34 N 3 dx2y2 Ryd( 3d) 0.00000 1.72623 35 N 3 dz2 Ryd( 3d) 0.00585 2.52531 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07315 1.99940 3.90446 0.02299 5.92685 H 2 0.23445 0.00000 0.76439 0.00115 0.76555 N 3 -0.30761 1.99972 5.28314 0.02474 7.30761 ======================================================================= * Total * 0.00000 3.99912 9.95199 0.04889 14.00000 Natural Population -------------------------------------------------------- Core 3.99912 ( 99.9780% of 4) Valence 9.95199 ( 99.5199% of 10) Natural Minimal Basis 13.95111 ( 99.6508% of 14) Natural Rydberg Basis 0.04889 ( 0.3492% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 2.92)3S( 0.01)3p( 0.01) H 2 1S( 0.76) N 3 [core]2S( 1.61)2p( 3.68)3S( 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 13.97107 0.02893 2 4 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99912 ( 99.978% of 4) Valence Lewis 9.97195 ( 99.719% of 10) ================== ============================ Total Lewis 13.97107 ( 99.793% of 14) ----------------------------------------------------- Valence non-Lewis 0.01365 ( 0.097% of 14) Rydberg non-Lewis 0.01529 ( 0.109% of 14) ================== ============================ Total non-Lewis 0.02893 ( 0.207% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99481) BD ( 1) C 1 - H 2 ( 62.00%) 0.7874* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) 0.0002 -0.7287 -0.0391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.6834 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0195 ( 38.00%) 0.6165* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0021 0.0000 0.0000 -0.0247 2. (1.99991) BD ( 1) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 0.0000 3. (1.99991) BD ( 2) C 1 - N 3 ( 45.88%) 0.6774* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 ( 54.12%) 0.7356* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 4. (1.99871) BD ( 3) C 1 - N 3 ( 41.93%) 0.6475* C 1 s( 46.91%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 58.07%) 0.7620* N 3 s( 45.34%)p 1.20( 54.27%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7364 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 5. (1.99940) CR ( 1) C 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99972) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97861) LP ( 1) N 3 s( 54.92%)p 0.82( 45.02%)d 0.00( 0.06%) -0.0005 0.7404 0.0303 -0.0005 0.0000 0.0000 0.0000 0.0000 0.6704 -0.0268 0.0000 0.0000 0.0000 0.0000 -0.0254 8. (0.01172) RY*( 1) C 1 s( 27.33%)p 2.62( 71.68%)d 0.04( 0.99%) 0.0000 0.0474 0.5174 -0.0574 0.0000 0.0000 0.0000 0.0000 0.0738 -0.8434 0.0000 0.0000 0.0000 0.0000 0.0997 9. (0.00003) RY*( 2) C 1 s( 9.75%)p 0.82( 7.99%)d 8.44( 82.26%) 10. (0.00001) RY*( 3) C 1 s( 66.13%)p 0.31( 20.35%)d 0.20( 13.52%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 96.63%)p 0.00( 0.21%)d 0.03( 3.17%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00043) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) -0.0011 0.9992 0.0000 0.0000 -0.0389 19. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00006) RY*( 4) H 2 s( 0.21%)p99.99( 99.79%) 22. (0.00272) RY*( 1) N 3 s( 70.34%)p 0.40( 28.32%)d 0.02( 1.33%) 0.0000 0.0345 0.8368 0.0452 0.0000 0.0000 0.0000 0.0000 -0.0591 0.5289 0.0000 0.0000 0.0000 0.0000 -0.1155 23. (0.00013) RY*( 2) N 3 s( 27.13%)p 1.89( 51.18%)d 0.80( 21.69%) 0.0000 -0.0247 0.5190 -0.0368 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.7154 0.0000 0.0000 0.0000 0.0000 0.4657 24. (0.00000) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 4) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 26. (0.00000) RY*( 5) N 3 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 27. (0.00000) RY*( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 29. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 30. (0.00000) RY*( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 3 s( 2.58%)p 8.14( 20.95%)d29.70( 76.47%) 32. (0.01093) BD*( 1) C 1 - H 2 ( 38.00%) 0.6165* C 1 s( 53.25%)p 0.88( 46.71%)d 0.00( 0.04%) -0.0002 0.7287 0.0391 0.0023 0.0000 0.0000 0.0000 0.0000 -0.6834 0.0073 0.0000 0.0000 0.0000 0.0000 0.0195 ( 62.00%) -0.7874* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0021 0.0000 0.0000 0.0247 33. (0.00000) BD*( 1) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 34. (0.00000) BD*( 2) C 1 - N 3 ( 54.12%) 0.7356* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) ( 45.88%) -0.6774* N 3 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 35. (0.00272) BD*( 3) C 1 - N 3 ( 58.07%) 0.7620* C 1 s( 46.91%)p 1.13( 53.06%)d 0.00( 0.02%) 0.0000 0.6824 -0.0594 -0.0042 0.0000 0.0000 0.0000 0.0000 0.7253 0.0675 0.0000 0.0000 0.0000 0.0000 0.0149 ( 41.93%) -0.6475* N 3 s( 45.34%)p 1.20( 54.27%)d 0.01( 0.39%) 0.0000 0.6707 -0.0595 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7364 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0626 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 ( 1) C 1 - N 3 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 2) C 1 - N 3 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 7. LP ( 1) N 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 22. RY*( 1) N 3 3.17 2.09 0.073 1. BD ( 1) C 1 - H 2 / 35. BD*( 3) C 1 - N 3 2.20 1.56 0.052 4. BD ( 3) C 1 - N 3 / 8. RY*( 1) C 1 0.84 1.85 0.035 4. BD ( 3) C 1 - N 3 / 32. BD*( 1) C 1 - H 2 2.33 1.49 0.053 5. CR ( 1) C 1 / 18. RY*( 1) H 2 0.76 10.62 0.080 5. CR ( 1) C 1 / 22. RY*( 1) N 3 1.58 11.56 0.121 5. CR ( 1) C 1 / 23. RY*( 2) N 3 0.65 11.46 0.077 5. CR ( 1) C 1 / 32. BD*( 1) C 1 - H 2 0.65 10.56 0.074 5. CR ( 1) C 1 / 35. BD*( 3) C 1 - N 3 1.06 11.03 0.097 6. CR ( 1) N 3 / 8. RY*( 1) C 1 5.01 14.90 0.245 6. CR ( 1) N 3 / 32. BD*( 1) C 1 - H 2 2.89 14.54 0.184 7. LP ( 1) N 3 / 8. RY*( 1) C 1 13.38 1.33 0.119 7. LP ( 1) N 3 / 12. RY*( 5) C 1 0.88 3.91 0.053 7. LP ( 1) N 3 / 18. RY*( 1) H 2 0.59 1.03 0.022 7. LP ( 1) N 3 / 32. BD*( 1) C 1 - H 2 8.90 0.97 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHN) 1. BD ( 1) C 1 - H 2 1.99481 -0.65426 22(v),35(g) 2. BD ( 1) C 1 - N 3 1.99991 -0.35925 3. BD ( 2) C 1 - N 3 1.99991 -0.35925 4. BD ( 3) C 1 - N 3 1.99871 -1.05993 32(g),8(g) 5. CR ( 1) C 1 1.99940 -10.12432 22(v),35(g),18(v),23(v) 32(g) 6. CR ( 1) N 3 1.99972 -14.10943 8(v),32(v) 7. LP ( 1) N 3 1.97861 -0.53915 8(v),32(v),12(v),18(r) 8. RY*( 1) C 1 0.01172 0.79176 9. RY*( 2) C 1 0.00003 3.42897 10. RY*( 3) C 1 0.00001 1.09893 11. RY*( 4) C 1 0.00000 0.52345 12. RY*( 5) C 1 0.00000 3.36617 13. RY*( 6) C 1 0.00000 1.72945 14. RY*( 7) C 1 0.00000 2.38307 15. RY*( 8) C 1 0.00000 2.38307 16. RY*( 9) C 1 0.00000 1.72945 17. RY*( 10) C 1 0.00000 0.52345 18. RY*( 1) H 2 0.00043 0.49253 19. RY*( 2) H 2 0.00009 2.15548 20. RY*( 3) H 2 0.00009 2.15548 21. RY*( 4) H 2 0.00006 3.07609 22. RY*( 1) N 3 0.00272 1.43317 23. RY*( 2) N 3 0.00013 1.33851 24. RY*( 3) N 3 0.00000 0.74906 25. RY*( 4) N 3 0.00000 0.74906 26. RY*( 5) N 3 0.00000 3.82191 27. RY*( 6) N 3 0.00000 1.72623 28. RY*( 7) N 3 0.00000 1.81832 29. RY*( 8) N 3 0.00000 1.81832 30. RY*( 9) N 3 0.00000 1.72623 31. RY*( 10) N 3 0.00000 2.10358 32. BD*( 1) C 1 - H 2 0.01093 0.43121 33. BD*( 1) C 1 - N 3 0.00000 0.06876 34. BD*( 2) C 1 - N 3 0.00000 0.06876 35. BD*( 3) C 1 - N 3 0.00272 0.90549 ------------------------------- Total Lewis 13.97107 ( 99.7933%) Valence non-Lewis 0.01365 ( 0.0975%) Rydberg non-Lewis 0.01529 ( 0.1092%) ------------------------------- 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 --- -18.0408 -18.0408 -0.0017 -0.0013 -0.0013 768.8245 Low frequencies --- 768.8245 2214.0243 3476.3281 Diagonal vibrational polarizability: 1.6075315 1.6075315 0.1388637 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PI PI SG Frequencies -- 768.8244 768.8244 2214.0243 Red. masses -- 1.3420 1.3420 5.0922 Frc consts -- 0.4674 0.4674 14.7070 IR Inten -- 35.3086 35.3086 2.0538 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.41 2 1 -0.99 0.00 0.00 0.00 -0.99 0.00 0.00 0.00 0.81 3 7 -0.07 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 -0.41 4 SG Frequencies -- 3476.3281 Red. masses -- 1.1911 Frc consts -- 8.4811 IR Inten -- 57.2953 Atom AN X Y Z 1 6 0.00 0.00 -0.12 2 1 0.00 0.00 0.99 3 7 0.00 0.00 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 40.81774 40.81774 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.12196 Rotational constant (GHZ): 44.214627 Zero-point vibrational energy 43233.0 (Joules/Mol) 10.33295 (Kcal/Mol) Vibrational temperatures: 1106.17 1106.17 3185.48 5001.65 (Kelvin) Zero-point correction= 0.016467 (Hartree/Particle) Thermal correction to Energy= 0.019003 Thermal correction to Enthalpy= 0.019947 Thermal correction to Gibbs Free Energy= -0.002907 Sum of electronic and zero-point Energies= -93.408115 Sum of electronic and thermal Energies= -93.405578 Sum of electronic and thermal Enthalpies= -93.404634 Sum of electronic and thermal Free Energies= -93.427488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.925 6.380 48.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.814 Vibrational 10.443 1.412 0.469 Q Log10(Q) Ln(Q) Total Bot 0.217220D+02 1.336900 3.078327 Total V=0 0.814692D+09 8.910994 20.518321 Vib (Bot) 0.280182D-07 -7.552560 -17.390412 Vib (V=0) 0.105083D+01 0.021533 0.049582 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.140507D+03 2.147697 4.945254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000120260 2 1 0.000000000 0.000000000 -0.000058605 3 7 0.000000000 0.000000000 0.000178865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178865 RMS 0.000074453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000178865 RMS 0.000094110 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 0.40796 R2 -0.01331 1.30426 A1 0.00000 0.00000 0.06714 A2 0.00000 0.00000 0.00000 0.06714 ITU= 0 Eigenvalues --- 0.06714 0.06714 0.40776 1.30446 Angle between quadratic step and forces= 28.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02012 0.00006 0.00000 0.00015 0.00015 2.02027 R2 2.18661 0.00018 0.00000 0.00014 0.00014 2.18674 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.674168D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.069 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1571 -DE/DX = 0.0002 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-045|Freq|RB3LYP|6-31G(d,p)|C1H1N1|HH 2218|20-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB 3LYP/6-31G(d,p) Freq||HCN optimisation||0,1|C,0.,0.,-0.6029387562|H,0. ,0.,-1.67193871|N,0.,0.,0.5541631762||Version=EM64W-G09RevD.01|State=1 -SG|HF=-93.4245815|RMSD=4.634e-010|RMSF=7.445e-005|ZeroPoint=0.0164666 |Thermal=0.0190031|Dipole=0.,0.,-1.1385025|DipoleDeriv=0.0404223,0.,0. ,0.,0.0404223,0.,0.,0.,-0.228562,0.2496266,0.,0.,0.,0.2496266,0.,0.,0. ,0.2386629,-0.290049,0.,0.,0.,-0.290049,0.,0.,0.,-0.0101009|Polar=7.77 40436,0.,7.7740436,0.,0.,19.9879164|PG=C*V [C*(H1C1N1)]|NImag=0||0.060 78305,0.,0.06078305,0.,0.,1.73884015,-0.03162109,0.,0.,0.01642178,0.,- 0.03162109,0.,0.,0.01642178,0.,0.,-0.42126958,0.,0.,0.40796172,-0.0291 6196,0.,0.,0.01519931,0.,0.,0.01396265,0.,-0.02916196,0.,0.,0.01519931 ,0.,0.,0.01396265,0.,0.,-1.31757057,0.,0.,0.01330786,0.,0.,1.30426270| |0.,0.,0.00012026,0.,0.,0.00005860,0.,0.,-0.00017886|||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 23:13:10 2019.