Entering Link 1 = C:\G09W\l1.exe PID= 4988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ab1810\3rdyearlab\nh3_opt.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3 Optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.96761 0.13094 0.07757 H -0.36763 -1.56613 0.07757 H -0.43426 0.88518 1.38396 H -0.37093 0.97474 -1.38396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8 estimate D2E/DX2 ! ! R2 R(1,3) 1.6 estimate D2E/DX2 ! ! R3 R(1,4) 1.79 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.967605 0.130935 0.077567 2 1 0 -0.367626 -1.566128 0.077567 3 1 0 -0.434263 0.885176 1.383962 4 1 0 -0.370928 0.974742 -1.383962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.800000 0.000000 3 H 1.600000 2.778488 0.000000 4 H 1.790000 2.931228 2.770097 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 110.7329452 98.1831280 62.5721571 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 7.0044877162 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.2110263031 A.U. after 15 cycles Convg = 0.5605D-08 -V/T = 2.0234 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.45331 -0.72327 -0.34637 -0.32810 -0.26947 Alpha virt. eigenvalues -- -0.12631 -0.07400 -0.04312 0.65848 0.71396 Alpha virt. eigenvalues -- 0.72236 0.74198 0.83562 0.84400 0.87659 Alpha virt. eigenvalues -- 1.56493 1.57020 1.65510 1.68383 1.68576 Alpha virt. eigenvalues -- 1.99917 2.01981 2.03466 2.05120 2.09739 Alpha virt. eigenvalues -- 2.10195 2.40330 2.45193 2.66012 3.40285 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.786361 0.167543 0.179324 0.168347 2 H 0.167543 0.747728 -0.000785 -0.000516 3 H 0.179324 -0.000785 0.694652 -0.000808 4 H 0.168347 -0.000516 -0.000808 0.745050 Mulliken atomic charges: 1 1 N -0.301575 2 H 0.086030 3 H 0.127618 4 H 0.087928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 72.2946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9192 Y= 0.1056 Z= 0.1654 Tot= 0.9399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1344 YY= -6.5419 ZZ= -6.5517 XY= -0.0061 XZ= -0.1283 YZ= 0.0206 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0584 YY= 1.5341 ZZ= 1.5243 XY= -0.0061 XZ= -0.1283 YZ= 0.0206 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.0009 YYY= -5.0593 ZZZ= -0.9562 XYY= 6.1465 XXY= -1.1389 XXZ= -0.3615 XZZ= 6.0490 YZZ= 2.1157 YYZ= -0.3165 XYZ= -0.0953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.7374 YYYY= -28.9235 ZZZZ= -25.1921 XXXY= 2.9227 XXXZ= 1.5088 YYYX= 3.1651 YYYZ= 0.5948 ZZZX= 1.1999 ZZZY= 1.0561 XXYY= -13.2963 XXZZ= -12.6406 YYZZ= -8.2027 XXYZ= 0.3954 YYXZ= 0.3852 ZZXY= -0.1444 N-N= 7.004487716198D+00 E-N=-1.447214425560D+02 KE= 5.492402683990D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.042294920 0.005694476 0.008873354 2 1 -0.013400853 0.078493090 0.000851552 3 1 -0.015367117 -0.045390147 -0.078739694 4 1 -0.013526949 -0.038797419 0.069014788 ------------------------------------------------------------------- Cartesian Forces: Max 0.078739694 RMS 0.043959365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090810088 RMS 0.057498067 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.06114 R2 0.00000 0.09094 R3 0.00000 0.00000 0.06230 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.06114 0.06230 0.09094 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-1.20249320D-01 EMin= 5.08230751D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.13178230 RMS(Int)= 0.00278118 Iteration 2 RMS(Cart)= 0.00218338 RMS(Int)= 0.00144869 Iteration 3 RMS(Cart)= 0.00001294 RMS(Int)= 0.00144866 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40151 -0.07847 0.00000 -0.16925 -0.16925 3.23225 R2 3.02356 -0.09081 0.00000 -0.16823 -0.16823 2.85533 R3 3.38261 -0.07915 0.00000 -0.16964 -0.16964 3.21297 A1 1.91063 -0.00439 0.00000 -0.02328 -0.02592 1.88472 A2 1.91063 -0.02270 0.00000 -0.04026 -0.04137 1.86926 A3 1.91063 -0.02625 0.00000 -0.04522 -0.04633 1.86430 D1 -2.09439 0.03535 0.00000 0.08086 0.07856 -2.01583 Item Value Threshold Converged? Maximum Force 0.090810 0.000450 NO RMS Force 0.057498 0.000300 NO Maximum Displacement 0.192959 0.001800 NO RMS Displacement 0.131570 0.001200 NO Predicted change in Energy=-4.360353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.987063 0.128568 0.082284 2 1 0 -0.363273 -1.464019 0.070362 3 1 0 -0.425179 0.840700 1.290669 4 1 0 -0.364908 0.919475 -1.288181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.710435 0.000000 3 H 1.510974 2.608584 0.000000 4 H 1.700231 2.743480 2.580757 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 121.2107349 107.8320743 71.4322593 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 7.3966908773 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.2596396933 A.U. after 12 cycles Convg = 0.9795D-08 -V/T = 2.0237 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.058651217 0.005857278 0.005747940 2 1 -0.018523780 0.084673714 0.001533703 3 1 -0.020891692 -0.048409344 -0.081464736 4 1 -0.019235746 -0.042121647 0.074183093 ------------------------------------------------------------------- Cartesian Forces: Max 0.084673714 RMS 0.048378922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.095735161 RMS 0.061221075 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= -4.86D-02 DEPred=-4.36D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3159D-01 Trust test= 1.11D+00 RLast= 3.11D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.02885 R2 -0.03460 0.04886 R3 -0.03296 -0.03532 0.02866 A1 -0.01118 -0.01265 -0.01142 0.15604 A2 -0.01230 -0.01636 -0.01255 -0.00468 0.15329 A3 -0.01063 -0.01616 -0.01086 -0.00432 -0.00708 D1 -0.00871 -0.00580 -0.00889 -0.00254 -0.00107 A3 D1 A3 0.15197 D1 0.00049 -0.00255 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03634 0.05332 0.06171 0.07913 0.15579 Eigenvalues --- 0.15987 RFO step: Lambda=-1.79856618D-01 EMin=-3.63374792D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.15790770 RMS(Int)= 0.05917816 Iteration 2 RMS(Cart)= 0.05366797 RMS(Int)= 0.00231793 Iteration 3 RMS(Cart)= 0.00014610 RMS(Int)= 0.00231542 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00231542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23225 -0.08561 0.00000 -0.28353 -0.28353 2.94872 R2 2.85533 -0.09574 0.00000 -0.28970 -0.28970 2.56563 R3 3.21297 -0.08643 0.00000 -0.28627 -0.28627 2.92670 A1 1.88472 -0.00650 0.00000 -0.01954 -0.02381 1.86090 A2 1.86926 -0.02369 0.00000 -0.06199 -0.06334 1.80593 A3 1.86430 -0.02601 0.00000 -0.06324 -0.06460 1.79970 D1 -2.01583 0.03151 0.00000 0.08303 0.07908 -1.93675 Item Value Threshold Converged? Maximum Force 0.095735 0.000450 NO RMS Force 0.061221 0.000300 NO Maximum Displacement 0.305447 0.001800 NO RMS Displacement 0.207840 0.001200 NO Predicted change in Energy=-8.716923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.991363 0.126008 0.093233 2 1 0 -0.364413 -1.302383 0.054953 3 1 0 -0.421549 0.772248 1.142498 4 1 0 -0.363097 0.828851 -1.135550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.560395 0.000000 3 H 1.357672 2.343099 0.000000 4 H 1.548745 2.441199 2.279501 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 144.1068919 128.9022279 89.8208866 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.1688173828 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.3455577394 A.U. after 12 cycles Convg = 0.6661D-08 -V/T = 2.0234 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.082251715 0.004194304 -0.005023285 2 1 -0.026519943 0.093444692 0.003971295 3 1 -0.027070850 -0.051275929 -0.079893831 4 1 -0.028660922 -0.046363066 0.080945820 ------------------------------------------------------------------- Cartesian Forces: Max 0.093444692 RMS 0.054411582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.097515144 RMS 0.065258522 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.59D-02 DEPred=-8.72D-02 R= 9.86D-01 SS= 1.41D+00 RLast= 5.11D-01 DXNew= 8.4853D-01 1.5334D+00 Trust test= 9.86D-01 RLast= 5.11D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.02524 R2 -0.02764 0.05474 R3 -0.03599 -0.02819 0.02620 A1 -0.00788 -0.00795 -0.00790 0.15937 A2 -0.00451 -0.01347 -0.00482 -0.00154 0.15310 A3 -0.00004 -0.01342 -0.00042 -0.00073 -0.00845 D1 -0.01196 -0.00230 -0.01180 -0.00115 0.00338 A3 D1 A3 0.14866 D1 0.00671 -0.00507 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02921 0.05245 0.06172 0.07749 0.14930 Eigenvalues --- 0.15985 RFO step: Lambda=-1.85413173D-01 EMin=-2.92065290D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.16154175 RMS(Int)= 0.19029637 Iteration 2 RMS(Cart)= 0.11781860 RMS(Int)= 0.06077337 Iteration 3 RMS(Cart)= 0.05539932 RMS(Int)= 0.00281049 Iteration 4 RMS(Cart)= 0.00003557 RMS(Int)= 0.00281020 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00281020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94872 -0.09629 0.00000 -0.50145 -0.50145 2.44727 R2 2.56563 -0.09752 0.00000 -0.45087 -0.45087 2.11476 R3 2.92670 -0.09689 0.00000 -0.50292 -0.50292 2.42378 A1 1.86090 -0.00956 0.00000 -0.03461 -0.03985 1.82105 A2 1.80593 -0.02140 0.00000 -0.07936 -0.08043 1.72549 A3 1.79970 -0.02151 0.00000 -0.06895 -0.07001 1.72969 D1 -1.93675 0.02510 0.00000 0.08844 0.08337 -1.85337 Item Value Threshold Converged? Maximum Force 0.097515 0.000450 NO RMS Force 0.065259 0.000300 NO Maximum Displacement 0.505099 0.001800 NO RMS Displacement 0.326874 0.001200 NO Predicted change in Energy=-1.561783D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.956052 0.123226 0.095171 2 1 0 -0.379753 -1.035096 0.037797 3 1 0 -0.427499 0.654900 0.926013 4 1 0 -0.377118 0.681694 -0.903847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.295038 0.000000 3 H 1.119082 1.909789 0.000000 4 H 1.282609 1.958077 1.830749 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 204.1055927 185.8628097 137.3067826 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.8948441123 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4875359280 A.U. after 12 cycles Convg = 0.1855D-08 -V/T = 2.0192 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.096453877 -0.015301106 -0.041333686 2 1 -0.037034394 0.090140147 0.007684373 3 1 -0.019414044 -0.032031148 -0.040733960 4 1 -0.040005439 -0.042807893 0.074383273 ------------------------------------------------------------------- Cartesian Forces: Max 0.096453877 RMS 0.052305009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.097445213 RMS 0.055611164 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.42D-01 DEPred=-1.56D-01 R= 9.09D-01 SS= 1.41D+00 RLast= 8.53D-01 DXNew= 1.4270D+00 2.5590D+00 Trust test= 9.09D-01 RLast= 8.53D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.04159 R2 -0.02462 0.13367 R3 -0.02005 -0.01910 0.04223 A1 -0.00308 -0.00426 -0.00301 0.16087 A2 -0.00585 0.01501 -0.00388 -0.00091 0.16374 A3 -0.00361 0.02005 -0.00122 -0.00056 0.00436 D1 -0.00027 -0.02550 -0.00239 0.00136 -0.00688 A3 D1 A3 0.16431 D1 -0.00688 0.01150 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.06178 0.07576 0.12944 0.15979 Eigenvalues --- 0.18716 RFO step: Lambda=-1.39402163D-01 EMin= 1.36856182D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12727472 RMS(Int)= 0.23681711 Iteration 2 RMS(Cart)= 0.10178869 RMS(Int)= 0.12699762 Iteration 3 RMS(Cart)= 0.09263888 RMS(Int)= 0.02113782 Iteration 4 RMS(Cart)= 0.01791473 RMS(Int)= 0.00005008 Iteration 5 RMS(Cart)= 0.00002563 RMS(Int)= 0.00001823 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44727 -0.09745 0.00000 -0.64925 -0.64925 1.79802 R2 2.11476 -0.05463 0.00000 -0.29877 -0.29877 1.81599 R3 2.42378 -0.09463 0.00000 -0.62454 -0.62454 1.79924 A1 1.82105 -0.00835 0.00000 -0.03048 -0.03052 1.79054 A2 1.72549 -0.00551 0.00000 -0.02030 -0.02031 1.70518 A3 1.72969 -0.00249 0.00000 0.00526 0.00526 1.73494 D1 -1.85337 0.01032 0.00000 0.03473 0.03470 -1.81868 Item Value Threshold Converged? Maximum Force 0.097445 0.000450 NO RMS Force 0.055611 0.000300 NO Maximum Displacement 0.563075 0.001800 NO RMS Displacement 0.330301 0.001200 NO Predicted change in Energy=-1.326705D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.869917 0.100040 0.045529 2 1 0 -0.418587 -0.737130 0.018305 3 1 0 -0.434364 0.549204 0.774934 4 1 0 -0.417554 0.512610 -0.683633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.951469 0.000000 3 H 0.960982 1.492444 0.000000 4 H 0.952115 1.433376 1.459123 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 332.0046136 311.5311955 234.5344673 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.7247803005 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5420460238 A.U. after 11 cycles Convg = 0.5038D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.063412359 0.005813748 0.004578717 2 1 0.023889340 -0.074267309 0.005167367 3 1 0.018141486 0.028502291 0.055388136 4 1 0.021381533 0.039951270 -0.065134219 ------------------------------------------------------------------- Cartesian Forces: Max 0.074267309 RMS 0.041527107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.077351770 RMS 0.049455409 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.45D-02 DEPred=-1.33D-01 R= 4.11D-01 Trust test= 4.11D-01 RLast= 9.50D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15568 R2 0.04865 0.17549 R3 0.09237 0.05265 0.15297 A1 0.00348 0.00039 0.00350 0.16121 A2 0.01494 0.02805 0.01658 0.00032 0.16752 A3 0.01078 0.02839 0.01287 0.00035 0.00693 D1 -0.00922 -0.02560 -0.01072 0.00038 -0.00818 A3 D1 A3 0.16597 D1 -0.00705 0.00610 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06178 0.07495 0.12383 0.15967 0.16896 Eigenvalues --- 0.30899 RFO step: Lambda=-4.63410143D-03 EMin= 6.17821666D-02 Quartic linear search produced a step of -0.24924. Iteration 1 RMS(Cart)= 0.10454237 RMS(Int)= 0.00403753 Iteration 2 RMS(Cart)= 0.00285154 RMS(Int)= 0.00251064 Iteration 3 RMS(Cart)= 0.00002222 RMS(Int)= 0.00251055 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00251055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79802 0.07653 0.16182 -0.05805 0.10376 1.90178 R2 1.81599 0.06358 0.07446 0.08620 0.16066 1.97666 R3 1.79924 0.07735 0.15566 -0.02815 0.12751 1.92675 A1 1.79054 0.00112 0.00761 -0.01532 -0.01237 1.77817 A2 1.70518 0.02659 0.00506 0.09121 0.09489 1.80007 A3 1.73494 0.02055 -0.00131 0.07603 0.07337 1.80831 D1 -1.81868 -0.01033 -0.00865 -0.01672 -0.02969 -1.84837 Item Value Threshold Converged? Maximum Force 0.077352 0.000450 NO RMS Force 0.049455 0.000300 NO Maximum Displacement 0.160684 0.001800 NO RMS Displacement 0.105181 0.001200 NO Predicted change in Energy=-2.209121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.865026 0.099268 0.026473 2 1 0 -0.420199 -0.803321 0.042580 3 1 0 -0.431053 0.568046 0.854744 4 1 0 -0.424144 0.560732 -0.768663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.006379 0.000000 3 H 1.046001 1.593856 0.000000 4 H 1.019592 1.587064 1.623439 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 290.8666942 279.1269663 195.4300914 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8465607893 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5566594799 A.U. after 10 cycles Convg = 0.5006D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.010198181 0.017534733 0.016973242 2 1 0.002177516 -0.014319449 -0.000892202 3 1 -0.010633465 -0.005574381 -0.014607486 4 1 -0.001742233 0.002359097 -0.001473554 ------------------------------------------------------------------- Cartesian Forces: Max 0.017534733 RMS 0.010321660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018476020 RMS 0.009148112 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.46D-02 DEPred=-2.21D-02 R= 6.62D-01 SS= 1.41D+00 RLast= 2.61D-01 DXNew= 2.4000D+00 7.8380D-01 Trust test= 6.62D-01 RLast= 2.61D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20345 R2 0.11950 0.27811 R3 0.16105 0.15131 0.24754 A1 0.00190 -0.00191 0.00128 0.16126 A2 0.01110 0.02846 0.01901 0.00034 0.15259 A3 0.00986 0.03165 0.01757 0.00030 -0.00453 D1 -0.00476 -0.02151 -0.00759 0.00028 -0.00226 A3 D1 A3 0.15727 D1 -0.00239 0.00393 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06181 0.06733 0.12456 0.15541 0.16205 Eigenvalues --- 0.54030 RFO step: Lambda=-5.37060987D-03 EMin= 6.18143071D-02 Quartic linear search produced a step of -0.02889. Iteration 1 RMS(Cart)= 0.06974578 RMS(Int)= 0.00276089 Iteration 2 RMS(Cart)= 0.00171694 RMS(Int)= 0.00122362 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00122362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90178 0.01379 -0.00300 0.15327 0.15027 2.05205 R2 1.97666 -0.01848 -0.00464 -0.13059 -0.13523 1.84142 R3 1.92675 0.00146 -0.00368 -0.01623 -0.01992 1.90683 A1 1.77817 0.00301 0.00036 0.05453 0.05264 1.83080 A2 1.80007 0.00423 -0.00274 0.05604 0.05248 1.85255 A3 1.80831 0.00103 -0.00212 0.03835 0.03539 1.84370 D1 -1.84837 -0.00491 0.00086 -0.08840 -0.08956 -1.93793 Item Value Threshold Converged? Maximum Force 0.018476 0.000450 NO RMS Force 0.009148 0.000300 NO Maximum Displacement 0.128763 0.001800 NO RMS Displacement 0.070056 0.001200 NO Predicted change in Energy=-2.882457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.836499 0.131060 0.042044 2 1 0 -0.419374 -0.871460 0.053765 3 1 0 -0.449500 0.572522 0.819780 4 1 0 -0.435049 0.592602 -0.760455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.085899 0.000000 3 H 0.974438 1.634861 0.000000 4 H 1.009053 1.675314 1.580428 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.3909915 275.6482099 188.1843946 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8580216238 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5527684623 A.U. after 10 cycles Convg = 0.4873D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002831015 -0.063605913 -0.025425160 2 1 -0.017045628 0.043271667 -0.002389810 3 1 0.016332538 0.019196549 0.035303267 4 1 0.003544105 0.001137697 -0.007488296 ------------------------------------------------------------------- Cartesian Forces: Max 0.063605913 RMS 0.027111463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046522790 RMS 0.024285720 Search for a local minimum. Step number 7 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 5 7 6 DE= 3.89D-03 DEPred=-2.88D-03 R=-1.35D+00 Trust test=-1.35D+00 RLast= 2.37D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36828 R2 -0.03629 0.41884 R3 0.13715 0.17704 0.24950 A1 -0.01307 0.02284 -0.00164 0.14543 A2 0.02403 0.02094 0.01487 -0.00847 0.15021 A3 -0.00058 0.04487 0.01747 -0.00418 -0.00776 D1 -0.02504 0.00116 -0.00633 -0.00357 -0.00638 A3 D1 A3 0.15621 D1 -0.00290 0.00455 ITU= -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.71093. Iteration 1 RMS(Cart)= 0.04988227 RMS(Int)= 0.00113652 Iteration 2 RMS(Cart)= 0.00080660 RMS(Int)= 0.00026854 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00026854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05205 -0.04652 -0.10683 0.00000 -0.10683 1.94522 R2 1.84142 0.04336 0.09614 0.00000 0.09614 1.93756 R3 1.90683 0.00789 0.01416 0.00000 0.01416 1.92099 A1 1.83080 0.00065 -0.03742 0.00000 -0.03692 1.79388 A2 1.85255 -0.00398 -0.03731 0.00000 -0.03715 1.81540 A3 1.84370 0.00237 -0.02516 0.00000 -0.02500 1.81870 D1 -1.93793 -0.00008 0.06367 0.00000 0.06413 -1.87380 Item Value Threshold Converged? Maximum Force 0.046523 0.000450 NO RMS Force 0.024286 0.000300 NO Maximum Displacement 0.091362 0.001800 NO RMS Displacement 0.049839 0.001200 NO Predicted change in Energy=-7.453728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.857003 0.108677 0.031086 2 1 0 -0.419799 -0.823113 0.045679 3 1 0 -0.436391 0.569364 0.844796 4 1 0 -0.427229 0.569797 -0.766427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.029365 0.000000 3 H 1.025315 1.605571 0.000000 4 H 1.016546 1.612380 1.611249 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 287.6606629 285.3749016 193.4873021 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8415117881 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5574320364 A.U. after 10 cycles Convg = 0.1362D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.009269157 -0.007155745 0.007239100 2 1 -0.005296337 0.004978568 -0.001475656 3 1 -0.003841217 0.000236559 -0.002692924 4 1 -0.000131604 0.001940618 -0.003070520 ------------------------------------------------------------------- Cartesian Forces: Max 0.009269157 RMS 0.004828868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006778173 RMS 0.003613835 Search for a local minimum. Step number 8 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 5 7 6 8 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44977 R2 -0.02182 0.36160 R3 0.13530 0.17110 0.23975 A1 -0.01517 0.02109 -0.00495 0.14547 A2 0.03036 0.02302 0.01122 -0.00948 0.14941 A3 -0.00039 0.04216 0.01420 -0.00501 -0.00877 D1 -0.02886 -0.00299 -0.00707 -0.00327 -0.00667 A3 D1 A3 0.15519 D1 -0.00312 0.00467 ITU= 0 -1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05412 0.08507 0.14778 0.15883 0.43269 Eigenvalues --- 0.55059 RFO step: Lambda=-1.21607206D-03 EMin= 5.41152746D-02 Quartic linear search produced a step of -0.00511. Iteration 1 RMS(Cart)= 0.03475601 RMS(Int)= 0.00162869 Iteration 2 RMS(Cart)= 0.00139379 RMS(Int)= 0.00069202 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00069202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94522 -0.00678 -0.00022 -0.04529 -0.04551 1.89970 R2 1.93756 -0.00361 0.00020 -0.05685 -0.05665 1.88092 R3 1.92099 0.00323 0.00003 0.07494 0.07497 1.99597 A1 1.79388 0.00230 -0.00008 0.04945 0.04810 1.84198 A2 1.81540 0.00166 -0.00008 0.03284 0.03229 1.84769 A3 1.81870 0.00130 -0.00005 0.02639 0.02586 1.84456 D1 -1.87380 -0.00351 0.00013 -0.07398 -0.07499 -1.94879 Item Value Threshold Converged? Maximum Force 0.006778 0.000450 NO RMS Force 0.003614 0.000300 NO Maximum Displacement 0.049298 0.001800 NO RMS Displacement 0.035200 0.001200 NO Predicted change in Energy=-6.306310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.833906 0.098199 0.050821 2 1 0 -0.430747 -0.822691 0.054207 3 1 0 -0.447543 0.561312 0.842621 4 1 0 -0.428227 0.587903 -0.792514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005280 0.000000 3 H 0.995338 1.592904 0.000000 4 H 1.056220 1.645210 1.635465 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3150235 284.2392371 189.8483441 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8908705961 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5561034137 A.U. after 10 cycles Convg = 0.3368D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001584981 0.013442813 -0.037770907 2 1 0.004407100 -0.010480140 -0.001550049 3 1 0.007717427 0.010879803 0.016199057 4 1 -0.010539546 -0.013842476 0.023121899 ------------------------------------------------------------------- Cartesian Forces: Max 0.037770907 RMS 0.015861846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028926836 RMS 0.014197429 Search for a local minimum. Step number 9 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 5 7 6 9 8 DE= 1.33D-03 DEPred=-6.31D-04 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.43D-01 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47800 R2 0.04601 0.46847 R3 0.04012 0.02564 0.43937 A1 0.01349 0.03261 -0.01849 0.11570 A2 0.03382 0.01420 0.02553 -0.02392 0.14473 A3 0.00543 0.03837 0.02162 -0.01759 -0.01333 D1 -0.01778 0.01147 -0.02673 -0.00430 -0.00910 A3 D1 A3 0.15092 D1 -0.00476 0.00643 ITU= -1 0 -1 1 0 1 1 1 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.76311. Iteration 1 RMS(Cart)= 0.02697910 RMS(Int)= 0.00087864 Iteration 2 RMS(Cart)= 0.00074507 RMS(Int)= 0.00012600 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89970 0.01136 0.03473 0.00000 0.03473 1.93444 R2 1.88092 0.02095 0.04323 0.00000 0.04323 1.92414 R3 1.99597 -0.02893 -0.05721 0.00000 -0.05721 1.93875 A1 1.84198 0.00148 -0.03671 0.00000 -0.03647 1.80550 A2 1.84769 -0.00177 -0.02464 0.00000 -0.02457 1.82312 A3 1.84456 -0.00089 -0.01974 0.00000 -0.01966 1.82490 D1 -1.94879 -0.00056 0.05722 0.00000 0.05744 -1.89135 Item Value Threshold Converged? Maximum Force 0.028927 0.000450 NO RMS Force 0.014197 0.000300 NO Maximum Displacement 0.037654 0.001800 NO RMS Displacement 0.026893 0.001200 NO Predicted change in Energy=-1.293248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.851598 0.106124 0.035886 2 1 0 -0.422393 -0.823137 0.047534 3 1 0 -0.439038 0.567660 0.844303 4 1 0 -0.427394 0.574077 -0.772589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.023660 0.000000 3 H 1.018214 1.602945 0.000000 4 H 1.025944 1.620134 1.616946 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 290.8960128 285.2653675 192.6474509 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8511963220 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5575755575 A.U. after 10 cycles Convg = 0.8961D-09 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.007288785 -0.001992033 -0.003613343 2 1 -0.003021196 0.001641115 -0.001430918 3 1 -0.001178407 0.002439985 0.001403637 4 1 -0.003089182 -0.002089067 0.003640624 ------------------------------------------------------------------- Cartesian Forces: Max 0.007288785 RMS 0.003168767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005098350 RMS 0.002670394 Search for a local minimum. Step number 10 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 5 7 6 9 8 10 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45865 R2 0.03014 0.45733 R3 0.03744 0.03361 0.48214 A1 0.01017 0.02913 -0.02019 0.11583 A2 0.03018 0.01430 0.02720 -0.02484 0.14344 A3 0.00294 0.03904 0.02300 -0.01838 -0.01421 D1 -0.01773 0.01001 -0.02883 -0.00412 -0.00895 A3 D1 A3 0.15037 D1 -0.00469 0.00643 ITU= 0 -1 0 -1 1 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.04697 0.14709 0.15872 0.43005 0.43571 Eigenvalues --- 0.54413 RFO step: Lambda=-3.99851843D-04 EMin= 4.69715627D-02 Quartic linear search produced a step of -0.00131. Iteration 1 RMS(Cart)= 0.01964344 RMS(Int)= 0.00062203 Iteration 2 RMS(Cart)= 0.00044823 RMS(Int)= 0.00039165 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00039165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93444 -0.00277 0.00001 -0.01001 -0.01000 1.92444 R2 1.92414 0.00174 0.00002 0.00178 0.00180 1.92594 R3 1.93875 -0.00510 -0.00002 -0.01390 -0.01393 1.92483 A1 1.80550 0.00204 -0.00002 0.04441 0.04367 1.84918 A2 1.82312 0.00081 -0.00001 0.02196 0.02168 1.84480 A3 1.82490 0.00075 -0.00001 0.01828 0.01801 1.84291 D1 -1.89135 -0.00279 0.00002 -0.06299 -0.06361 -1.95496 Item Value Threshold Converged? Maximum Force 0.005098 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.034467 0.001800 NO RMS Displacement 0.019479 0.001200 NO Predicted change in Energy=-2.053544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.833359 0.103244 0.037047 2 1 0 -0.429224 -0.831494 0.040388 3 1 0 -0.445064 0.579155 0.850333 4 1 0 -0.432776 0.573820 -0.772634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018367 0.000000 3 H 1.019165 1.626712 0.000000 4 H 1.018574 1.623554 1.623022 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.9578867 292.6739249 190.0330053 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8859934435 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577654303 A.U. after 9 cycles Convg = 0.8722D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000568887 0.000708576 0.000081120 2 1 0.000007307 0.000438064 0.000313712 3 1 -0.000301783 -0.000870480 -0.000637669 4 1 -0.000274411 -0.000276159 0.000242838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870480 RMS 0.000464455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001029601 RMS 0.000511531 Search for a local minimum. Step number 11 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 5 7 6 9 8 10 11 DE= -1.90D-04 DEPred=-2.05D-04 R= 9.25D-01 SS= 1.41D+00 RLast= 8.39D-02 DXNew= 6.0000D-01 2.5180D-01 Trust test= 9.25D-01 RLast= 8.39D-02 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45649 R2 0.04768 0.48567 R3 0.02823 0.02809 0.43515 A1 0.01192 0.04223 -0.00234 0.07269 A2 0.03032 0.01970 0.03211 -0.04671 0.13239 A3 0.00395 0.04250 0.03144 -0.03791 -0.02411 D1 -0.01964 0.00423 -0.00726 -0.01559 -0.01526 A3 D1 A3 0.14214 D1 -0.00544 0.03480 ITU= 1 0 -1 0 -1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.04834 0.14783 0.15924 0.41749 0.42883 Eigenvalues --- 0.54447 RFO step: Lambda=-5.65990369D-06 EMin= 4.83400604D-02 Quartic linear search produced a step of -0.03413. Iteration 1 RMS(Cart)= 0.00199881 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00001356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92444 -0.00040 0.00034 -0.00083 -0.00049 1.92395 R2 1.92594 -0.00103 -0.00006 -0.00194 -0.00200 1.92395 R3 1.92483 -0.00043 0.00048 -0.00155 -0.00107 1.92375 A1 1.84918 -0.00042 -0.00149 -0.00217 -0.00364 1.84554 A2 1.84480 0.00015 -0.00074 0.00172 0.00099 1.84579 A3 1.84291 0.00042 -0.00061 0.00340 0.00280 1.84570 D1 -1.95496 0.00023 0.00217 0.00030 0.00249 -1.95247 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.003576 0.001800 NO RMS Displacement 0.001999 0.001200 NO Predicted change in Energy=-3.055985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.833147 0.104074 0.036516 2 1 0 -0.429077 -0.830404 0.041642 3 1 0 -0.445108 0.577263 0.850188 4 1 0 -0.433090 0.573791 -0.773211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018110 0.000000 3 H 1.018108 1.623431 0.000000 4 H 1.018007 1.623504 1.623447 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.6933642 293.6686290 190.2603714 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8932929060 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=1020743. SCF Done: E(RB3LYP) = -56.5577686190 A.U. after 7 cycles Convg = 0.3517D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000076270 -0.000049733 0.000085155 2 1 -0.000034921 0.000125260 -0.000016333 3 1 -0.000040564 -0.000049093 -0.000105331 4 1 -0.000000785 -0.000026435 0.000036509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125260 RMS 0.000064485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000130424 RMS 0.000071149 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 7 6 9 8 10 11 12 DE= -3.19D-06 DEPred=-3.06D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 5.80D-03 DXNew= 6.0000D-01 1.7388D-02 Trust test= 1.04D+00 RLast= 5.80D-03 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43918 R2 0.02417 0.44860 R3 0.01604 0.01747 0.42915 A1 0.01484 -0.00158 -0.00063 0.06103 A2 0.03477 0.00147 0.03043 -0.04559 0.13990 A3 0.01530 0.02859 0.03216 -0.03613 -0.01454 D1 -0.00545 -0.02748 -0.00269 -0.02238 -0.00868 A3 D1 A3 0.15274 D1 0.00067 0.03140 ITU= 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.04791 0.15534 0.16043 0.41873 0.42254 Eigenvalues --- 0.48911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.14728307D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04213 -0.04213 Iteration 1 RMS(Cart)= 0.00015339 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92395 -0.00013 -0.00002 -0.00025 -0.00027 1.92368 R2 1.92395 -0.00012 -0.00008 -0.00016 -0.00025 1.92370 R3 1.92375 -0.00004 -0.00005 -0.00001 -0.00006 1.92370 A1 1.84554 0.00001 -0.00015 0.00020 0.00004 1.84559 A2 1.84579 -0.00003 0.00004 -0.00020 -0.00016 1.84563 A3 1.84570 -0.00002 0.00012 -0.00019 -0.00007 1.84563 D1 -1.95247 0.00001 0.00011 -0.00006 0.00005 -1.95242 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.769556D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0181 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7418 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7562 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.751 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.833147 0.104074 0.036516 2 1 0 -0.429077 -0.830404 0.041642 3 1 0 -0.445108 0.577263 0.850188 4 1 0 -0.433090 0.573791 -0.773211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018110 0.000000 3 H 1.018108 1.623431 0.000000 4 H 1.018007 1.623504 1.623447 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.6933642 293.6686290 190.2603714 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30571 -0.84461 -0.45030 -0.45025 -0.25316 Alpha virt. eigenvalues -- 0.07983 0.16918 0.16921 0.67852 0.67856 Alpha virt. eigenvalues -- 0.71437 0.87548 0.87552 0.88539 1.13366 Alpha virt. eigenvalues -- 1.41878 1.41883 1.83051 2.09367 2.24200 Alpha virt. eigenvalues -- 2.24203 2.34626 2.34641 2.79231 2.95052 Alpha virt. eigenvalues -- 2.95055 3.19828 3.42875 3.42882 3.90456 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703204 0.337940 0.337939 0.337958 2 H 0.337940 0.487776 -0.032366 -0.032356 3 H 0.337939 -0.032366 0.487787 -0.032361 4 H 0.337958 -0.032356 -0.032361 0.487727 Mulliken atomic charges: 1 1 N -0.717040 2 H 0.239006 3 H 0.239002 4 H 0.239032 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 46.8414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8461 Y= 0.0132 Z= 0.0138 Tot= 1.8462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3587 YY= -6.1563 ZZ= -6.1580 XY= 0.1660 XZ= 0.0403 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4677 YY= 1.7347 ZZ= 1.7330 XY= 0.1660 XZ= 0.0403 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.1186 YYY= -2.6891 ZZZ= -0.6776 XYY= 5.2665 XXY= -1.1594 XXZ= -0.3916 XZZ= 5.2415 YZZ= 0.1292 YYZ= -0.2190 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.6841 YYYY= -10.4483 ZZZZ= -9.7670 XXXY= 2.3949 XXXZ= 0.8331 YYYX= 1.8782 YYYZ= -0.0996 ZZZX= 0.5755 ZZZY= 0.0228 XXYY= -7.7477 XXZZ= -7.6359 YYZZ= -3.1476 XXYZ= -0.0365 YYXZ= 0.1892 ZZXY= 0.3073 N-N= 1.189329290605D+01 E-N=-1.556658658130D+02 KE= 5.604533758590D+01 1|1|UNPC-CHWS-LAP75|FOpt|RB3LYP|6-31G(d,p)|H3N1|AB1810|21-Nov-2012|0|| # opt b3lyp/6-31g(d,p) geom=connectivity nosymm||NH3 Optimisation||0,1 |N,-0.8331473083,0.1040743089,0.0365156114|H,-0.429077386,-0.830404069 1,0.0416418692|H,-0.4451078292,0.5772627442,0.8501879444|H,-0.43308981 65,0.573791396,-0.7732110451||Version=EM64W-G09RevC.01|HF=-56.5577686| RMSD=3.517e-009|RMSF=6.449e-005|Dipole=0.7263139,0.0051741,0.0054253|Q uadrupole=-2.5781234,1.289699,1.2884244,0.1234043,0.0299908,0.0011501| PG=C01 [X(H3N1)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 20:42:52 2012.