Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378670/Gau-32283.inp" -scrdir="/scratch/webmo-13362/378670/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Apr-2019 ****************************************** ---------------------------------------------------------------------- #N PBE1PBE/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity F REQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Transition State 4 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 N 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 4 A3 1 D2 0 H 3 B5 4 A4 5 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.03403 B2 1.91389 B3 1.01549 B4 1.01225 B5 1.01513 B6 1.69864 B7 1.42028 A1 90.58197 A2 117.09733 A3 109.29472 A4 109.96689 A5 85.19463 A6 90.66137 D1 -60.85356 D2 108.79 D3 119.74884 D4 174.08266 D5 -157.15978 Add virtual bond connecting atoms H8 and H7 Dist= 1.57D+00. Add virtual bond connecting atoms H8 and N1 Dist= 2.68D+00. Add virtual bond connecting atoms N3 and N1 Dist= 3.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.034 estimate D2E/DX2 ! ! R2 R(1,3) 1.9139 estimate D2E/DX2 ! ! R3 R(1,8) 1.4203 estimate D2E/DX2 ! ! R4 R(3,4) 1.0155 estimate D2E/DX2 ! ! R5 R(3,5) 1.0122 estimate D2E/DX2 ! ! R6 R(3,6) 1.0151 estimate D2E/DX2 ! ! R7 R(7,8) 0.8321 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.582 estimate D2E/DX2 ! ! A2 A(2,1,8) 90.6614 estimate D2E/DX2 ! ! A3 A(3,1,8) 157.1264 estimate D2E/DX2 ! ! A4 A(1,3,4) 117.0973 estimate D2E/DX2 ! ! A5 A(1,3,5) 96.8995 estimate D2E/DX2 ! ! A6 A(1,3,6) 113.4819 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.2947 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.9669 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.1076 estimate D2E/DX2 ! ! A10 A(1,8,7) 94.2644 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -60.8536 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -176.6892 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 68.9758 estimate D2E/DX2 ! ! D4 D(8,1,3,4) 32.229 estimate D2E/DX2 ! ! D5 D(8,1,3,5) -83.6066 estimate D2E/DX2 ! ! D6 D(8,1,3,6) 162.0583 estimate D2E/DX2 ! ! D7 D(2,1,8,7) -78.9239 estimate D2E/DX2 ! ! D8 D(3,1,8,7) -171.9904 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 35 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.034030 3 7 0 1.913788 0.000000 -0.019440 4 1 0 2.380794 0.789551 0.416136 5 1 0 2.025191 0.058037 -1.023865 6 1 0 2.321651 -0.869085 0.310467 7 1 0 -1.683650 -0.174503 0.142297 8 1 0 -1.308834 0.551265 -0.016394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.034030 0.000000 3 N 1.913887 2.184579 0.000000 4 H 2.542585 2.583285 1.015485 0.000000 5 H 2.270037 2.887854 1.012250 1.653835 0.000000 6 H 2.498351 2.582424 1.015135 1.663050 1.651631 7 H 1.698640 1.913196 3.605298 4.186179 3.894806 8 H 1.420285 1.766446 3.269434 3.722528 3.517669 6 7 8 6 H 0.000000 7 H 4.068558 0.000000 8 H 3.912116 0.832111 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.852840 0.074207 -0.050279 2 1 0 -0.906006 -0.949105 0.088369 3 7 0 1.058780 0.002599 0.009258 4 1 0 1.482270 -0.343620 0.864827 5 1 0 1.220147 0.999191 -0.064322 6 1 0 1.471401 -0.461039 -0.794037 7 1 0 -2.536523 -0.010345 -0.258704 8 1 0 -2.172871 0.227275 0.451016 --------------------------------------------------------------------- Rotational constants (GHZ): 124.2311510 11.1069276 10.9481444 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted basis functions of A symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.8867947660 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 42 RedAO= T EigKep= 1.79D-02 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1293450. 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(RPBE1PBE) = -112.777179169 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43419 -14.36650 -0.92664 -0.75771 -0.52471 Alpha occ. eigenvalues -- -0.52364 -0.44913 -0.34515 -0.25855 -0.19485 Alpha virt. eigenvalues -- 0.03163 0.07937 0.14852 0.15446 0.17167 Alpha virt. eigenvalues -- 0.18005 0.60354 0.65458 0.67400 0.73634 Alpha virt. eigenvalues -- 0.83267 0.87109 0.89673 0.90553 0.92074 Alpha virt. eigenvalues -- 0.95583 1.05448 1.08068 1.11426 1.41489 Alpha virt. eigenvalues -- 1.56237 1.61360 1.73309 1.79089 1.92207 Alpha virt. eigenvalues -- 1.96280 2.34656 2.37005 2.39514 2.47638 Alpha virt. eigenvalues -- 3.59812 3.77526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.565636 0.165892 -0.088092 0.002747 -0.004110 0.001776 2 H 0.165892 0.554975 0.008145 -0.003691 0.000962 -0.003377 3 N -0.088092 0.008145 6.986831 0.301841 0.315712 0.303694 4 H 0.002747 -0.003691 0.301841 0.383991 -0.019106 -0.020542 5 H -0.004110 0.000962 0.315712 -0.019106 0.350200 -0.018860 6 H 0.001776 -0.003377 0.303694 -0.020542 -0.018860 0.378599 7 H -0.060111 0.013731 0.007250 -0.000069 -0.000207 -0.000402 8 H 0.017360 -0.013632 0.009259 -0.000617 -0.000352 0.000007 7 8 1 N -0.060111 0.017360 2 H 0.013731 -0.013632 3 N 0.007250 0.009259 4 H -0.000069 -0.000617 5 H -0.000207 -0.000352 6 H -0.000402 0.000007 7 H 0.844994 0.228662 8 H 0.228662 0.647037 Mulliken charges: 1 1 N -0.601097 2 H 0.276995 3 N -0.844640 4 H 0.355447 5 H 0.375761 6 H 0.359105 7 H -0.033847 8 H 0.112276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.245673 3 N 0.245673 Electronic spatial extent (au): = 155.1056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8762 Y= -0.9255 Z= 0.5353 Tot= 4.0210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5387 YY= -13.7152 ZZ= -15.3864 XY= 1.0369 XZ= -0.8523 YZ= -0.0703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3414 YY= 0.1649 ZZ= -1.5063 XY= 1.0369 XZ= -0.8523 YZ= -0.0703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7966 YYY= 0.2050 ZZZ= 0.8122 XYY= 4.6160 XXY= -1.3032 XXZ= 1.5704 XZZ= 6.5710 YZZ= -1.1244 YYZ= -0.0120 XYZ= 0.0474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.3566 YYYY= -19.4148 ZZZZ= -19.9332 XXXY= -0.9788 XXXZ= -2.7441 YYYX= 3.2162 YYYZ= -0.2804 ZZZX= -0.6462 ZZZY= -0.0622 XXYY= -28.7115 XXZZ= -28.2498 YYZZ= -6.9455 XXYZ= 0.2158 YYXZ= -0.6395 ZZXY= -1.0853 N-N= 4.488679476600D+01 E-N=-3.530703253962D+02 KE= 1.118478676727D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000027764 0.000018398 -0.000003622 2 1 0.000004267 -0.000005249 -0.000000350 3 7 0.000050353 -0.000012230 0.000004345 4 1 -0.000009123 0.000004649 -0.000004460 5 1 -0.000011479 -0.000001843 0.000008095 6 1 -0.000014653 0.000003847 0.000000696 7 1 -0.000003676 -0.000020356 0.000003956 8 1 0.000012075 0.000012784 -0.000008659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050353 RMS 0.000014798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020429 RMS 0.000009208 Search for a saddle point. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00847 0.05875 0.08188 Eigenvalues --- 0.10686 0.13674 0.15532 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.28931 0.42173 Eigenvalues --- 0.45066 0.45123 0.45598 Eigenvectors required to have negative eigenvalues: D6 D4 D5 D1 D3 1 0.37677 0.37677 0.37677 0.37677 0.37677 D2 D8 D7 A1 A2 1 0.37677 -0.27229 -0.27229 0.00000 0.00000 RFO step: Lambda0=2.300017365D-03 Lambda=-1.38976635D-08. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.013 Iteration 1 RMS(Cart)= 0.07188585 RMS(Int)= 0.48870279 Iteration 2 RMS(Cart)= 0.07207372 RMS(Int)= 0.37740620 Iteration 3 RMS(Cart)= 0.07175962 RMS(Int)= 0.26766269 Iteration 4 RMS(Cart)= 0.07142310 RMS(Int)= 0.16264611 Iteration 5 RMS(Cart)= 0.07380250 RMS(Int)= 0.06468555 Iteration 6 RMS(Cart)= 0.04968272 RMS(Int)= 0.00194090 Iteration 7 RMS(Cart)= 0.00183861 RMS(Int)= 0.00000100 Iteration 8 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000000 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95403 0.00000 0.00000 0.00000 0.00000 1.95403 R2 3.61672 0.00001 0.00000 0.00000 0.00000 3.61672 R3 2.68395 -0.00001 0.00000 0.00000 0.00000 2.68395 R4 1.91899 0.00000 0.00000 0.00000 0.00000 1.91899 R5 1.91287 -0.00001 0.00000 0.00000 0.00000 1.91287 R6 1.91833 -0.00001 0.00000 0.00000 0.00000 1.91833 R7 1.57246 0.00002 0.00000 0.00000 0.00000 1.57246 A1 1.58095 -0.00001 0.00000 0.00000 0.00000 1.58095 A2 1.58234 0.00001 0.00000 0.00000 0.00000 1.58234 A3 2.74237 0.00002 0.00000 0.00000 0.00000 2.74237 A4 2.04373 -0.00001 0.00000 0.00000 0.00000 2.04373 A5 1.69122 -0.00001 0.00000 0.00000 0.00000 1.69121 A6 1.98063 -0.00001 0.00000 0.00000 0.00000 1.98063 A7 1.90755 0.00001 0.00000 0.00000 0.00000 1.90755 A8 1.91928 0.00001 0.00000 0.00000 0.00000 1.91929 A9 1.90429 0.00001 0.00000 0.00000 0.00000 1.90429 A10 1.64522 -0.00001 0.00000 0.00000 0.00000 1.64522 D1 -1.06209 -0.00001 0.00000 1.13030 1.13030 0.06820 D2 -3.08381 0.00000 0.00000 1.13030 1.13030 -1.95351 D3 1.20385 0.00000 0.00000 1.13030 1.13030 2.33415 D4 0.56250 0.00000 0.00000 1.13030 1.13030 1.69280 D5 -1.45921 0.00000 0.00000 1.13030 1.13030 -0.32891 D6 2.82845 0.00000 0.00000 1.13030 1.13030 -2.32443 D7 -1.37748 0.00000 0.00000 -0.81686 -0.81686 -2.19434 D8 -3.00180 0.00000 0.00000 -0.81686 -0.81686 2.46452 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 1.336582 0.001800 NO RMS Displacement 0.375876 0.001200 NO Predicted change in Energy= 1.036235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001723 -0.035702 0.212452 2 1 0 0.079080 0.707289 0.927053 3 7 0 1.900870 -0.073283 0.008261 4 1 0 2.444175 0.522709 0.625371 5 1 0 1.929817 0.302984 -0.931012 6 1 0 2.288613 -1.011430 0.002511 7 1 0 -1.651891 -0.409304 0.061648 8 1 0 -1.340002 0.352001 -0.063053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.034030 0.000000 3 N 1.913888 2.184580 0.000000 4 H 2.542585 2.391392 1.015485 0.000000 5 H 2.270037 2.653506 1.012249 1.653835 0.000000 6 H 2.498352 2.948018 1.015135 1.663051 1.651631 7 H 1.698639 2.234271 3.569016 4.238418 3.784358 8 H 1.420284 1.766446 3.269435 3.850073 3.383412 6 7 8 6 H 0.000000 7 H 3.986682 0.000000 8 H 3.876866 0.832112 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.857894 0.007304 -0.066316 2 1 0 -0.852176 -1.026078 -0.102447 3 7 0 1.054475 0.034853 0.004772 4 1 0 1.533063 -0.857594 -0.070753 5 1 0 1.135956 0.378867 0.953279 6 1 0 1.473185 0.707532 -0.629801 7 1 0 -2.479991 0.503400 -0.156131 8 1 0 -2.186108 -0.001225 0.436657 --------------------------------------------------------------------- Rotational constants (GHZ): 116.9634449 11.2231112 10.9504033 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted basis functions of A symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.8722635523 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 42 RedAO= T EigKep= 1.79D-02 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/378670/Gau-32284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.879580 -0.475728 0.001388 -0.004519 Ang= -56.82 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1293450. 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(RPBE1PBE) = -112.761939515 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.019655237 -0.016094922 -0.018848736 2 1 -0.009362103 -0.001851593 0.011723461 3 7 0.003457367 0.010166468 0.000901737 4 1 0.003528899 -0.001546303 -0.000680238 5 1 0.001179401 -0.000483974 0.000218465 6 1 -0.004568575 -0.000332221 0.002654836 7 1 -0.001491857 0.014966004 0.015350770 8 1 -0.012398368 -0.004823458 -0.011320297 ------------------------------------------------------------------- Cartesian Forces: Max 0.019655237 RMS 0.009480875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016878665 RMS 0.006613015 Search for a saddle point. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00364 0.00753 0.00958 0.05877 0.08189 Eigenvalues --- 0.10687 0.13707 0.15546 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.28944 0.42176 Eigenvalues --- 0.45066 0.45124 0.45598 Eigenvectors required to have negative eigenvalues: D4 D5 D6 D1 D2 1 -0.41007 -0.40178 -0.40101 -0.35587 -0.34757 D3 D7 D8 R3 A1 1 -0.34681 -0.29243 -0.23415 -0.02445 -0.02143 RFO step: Lambda0=6.126499875D-03 Lambda=-1.70192262D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07716649 RMS(Int)= 0.10678998 Iteration 2 RMS(Cart)= 0.07012064 RMS(Int)= 0.01083555 Iteration 3 RMS(Cart)= 0.00873064 RMS(Int)= 0.00013338 Iteration 4 RMS(Cart)= 0.00009295 RMS(Int)= 0.00008811 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95403 0.00604 0.00000 0.00870 0.00870 1.96274 R2 3.61672 0.00309 0.00000 0.01514 0.01514 3.63186 R3 2.68395 0.01507 0.00000 0.06002 0.06002 2.74396 R4 1.91899 0.00057 0.00000 0.00077 0.00077 1.91976 R5 1.91287 -0.00035 0.00000 -0.00047 -0.00047 1.91240 R6 1.91833 -0.00145 0.00000 -0.00197 -0.00197 1.91635 R7 1.57246 -0.01083 0.00000 -0.02218 -0.02218 1.55029 A1 1.58095 0.00792 0.00000 0.03303 0.03298 1.61394 A2 1.58234 -0.00647 0.00000 -0.01820 -0.01826 1.56408 A3 2.74237 0.00051 0.00000 0.00210 0.00209 2.74447 A4 2.04373 0.00672 0.00000 0.02247 0.02241 2.06614 A5 1.69121 0.00229 0.00000 0.01131 0.01118 1.70240 A6 1.98063 -0.00861 0.00000 -0.03281 -0.03275 1.94788 A7 1.90755 -0.00120 0.00000 0.00175 0.00147 1.90902 A8 1.91929 -0.00018 0.00000 -0.00489 -0.00483 1.91446 A9 1.90429 0.00131 0.00000 0.00510 0.00516 1.90945 A10 1.64522 0.00523 0.00000 0.01820 0.01820 1.66343 D1 0.06820 0.00010 0.00000 -0.41617 -0.41605 -0.34784 D2 -1.95351 -0.00247 0.00000 -0.43392 -0.43408 -2.38759 D3 2.33415 -0.00235 0.00000 -0.43494 -0.43494 1.89921 D4 1.69280 0.00232 0.00000 -0.38435 -0.38420 1.30861 D5 -0.32891 -0.00026 0.00000 -0.40210 -0.40223 -0.73114 D6 -2.32443 -0.00013 0.00000 -0.40312 -0.40310 -2.72753 D7 -2.19434 0.01688 0.00000 0.27527 0.27525 -1.91909 D8 2.46452 0.01176 0.00000 0.23310 0.23313 2.69765 Item Value Threshold Converged? Maximum Force 0.016879 0.000450 NO RMS Force 0.006613 0.000300 NO Maximum Displacement 0.473345 0.001800 NO RMS Displacement 0.148874 0.001200 NO Predicted change in Energy=-8.060118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007387 -0.042933 0.145850 2 1 0 0.036740 0.456806 1.055886 3 7 0 1.922787 -0.040214 -0.012026 4 1 0 2.451531 0.632182 0.536014 5 1 0 1.974962 0.209599 -0.991319 6 1 0 2.309656 -0.968267 0.119992 7 1 0 -1.700741 -0.314303 0.043496 8 1 0 -1.353382 0.422395 -0.054661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.038636 0.000000 3 N 1.921898 2.223655 0.000000 4 H 2.565511 2.476336 1.015891 0.000000 5 H 2.286542 2.829993 1.011999 1.654824 0.000000 6 H 2.481401 2.841281 1.014091 1.659711 1.653602 7 H 1.732576 2.153690 3.634304 4.287163 3.854361 8 H 1.452043 1.779589 3.308944 3.856199 3.464172 6 7 8 6 H 0.000000 7 H 4.064087 0.000000 8 H 3.922027 0.820376 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.855269 0.023449 -0.052805 2 1 0 -0.899002 -1.013704 -0.086964 3 7 0 1.065704 0.023492 0.006813 4 1 0 1.539756 -0.825961 0.299624 5 1 0 1.176409 0.732752 0.720141 6 1 0 1.466291 0.355651 -0.863578 7 1 0 -2.545436 0.368915 -0.213449 8 1 0 -2.211061 0.053760 0.466173 --------------------------------------------------------------------- Rotational constants (GHZ): 119.9056778 10.9911857 10.7862612 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted basis functions of A symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.6173267337 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/378670/Gau-32284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989016 0.147799 -0.001411 0.001025 Ang= 17.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1293450. 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(RPBE1PBE) = -112.770789888 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.013443981 -0.003697223 -0.012527465 2 1 -0.004287388 -0.005440063 0.003980513 3 7 -0.002387678 0.005408233 0.003969884 4 1 0.001590108 -0.000389851 -0.000862824 5 1 -0.000272696 -0.000209249 0.000114826 6 1 -0.002280590 -0.000754911 0.001112081 7 1 0.000459526 0.006496078 0.011499211 8 1 -0.006265263 -0.001413014 -0.007286226 ------------------------------------------------------------------- Cartesian Forces: Max 0.013443981 RMS 0.005573087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010846358 RMS 0.003554626 Search for a saddle point. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00337 0.00762 0.00918 0.05877 0.08185 Eigenvalues --- 0.10694 0.13601 0.15511 0.15944 0.15984 Eigenvalues --- 0.15993 0.15998 0.16004 0.28900 0.42175 Eigenvalues --- 0.45066 0.45124 0.45598 Eigenvectors required to have negative eigenvalues: D4 D5 D6 D1 D2 1 0.40385 0.39780 0.39356 0.36257 0.35652 D3 D7 D8 R2 A1 1 0.35228 0.28466 0.24242 0.03149 0.01079 RFO step: Lambda0=2.875216068D-03 Lambda=-1.00510206D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07109051 RMS(Int)= 0.08480377 Iteration 2 RMS(Cart)= 0.06065855 RMS(Int)= 0.00372325 Iteration 3 RMS(Cart)= 0.00352648 RMS(Int)= 0.00011232 Iteration 4 RMS(Cart)= 0.00000226 RMS(Int)= 0.00011231 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96274 0.00075 0.00000 -0.00173 -0.00173 1.96101 R2 3.63186 -0.00369 0.00000 -0.07405 -0.07405 3.55781 R3 2.74396 0.00649 0.00000 0.04183 0.04183 2.78579 R4 1.91976 0.00010 0.00000 -0.00001 -0.00001 1.91975 R5 1.91240 -0.00018 0.00000 -0.00047 -0.00047 1.91194 R6 1.91635 -0.00003 0.00000 0.00098 0.00098 1.91734 R7 1.55029 -0.00465 0.00000 -0.01628 -0.01628 1.53401 A1 1.61394 0.00287 0.00000 0.01955 0.01931 1.63325 A2 1.56408 -0.00210 0.00000 -0.00209 -0.00236 1.56172 A3 2.74447 0.00094 0.00000 0.00991 0.00987 2.75434 A4 2.06614 0.00360 0.00000 0.02637 0.02644 2.09258 A5 1.70240 -0.00028 0.00000 -0.01097 -0.01106 1.69134 A6 1.94788 -0.00431 0.00000 -0.02732 -0.02733 1.92056 A7 1.90902 -0.00041 0.00000 -0.00213 -0.00210 1.90692 A8 1.91446 0.00037 0.00000 0.00754 0.00763 1.92209 A9 1.90945 0.00100 0.00000 0.00427 0.00401 1.91346 A10 1.66343 0.00077 0.00000 -0.00407 -0.00407 1.65935 D1 -0.34784 -0.00077 0.00000 -0.38872 -0.38874 -0.73658 D2 -2.38759 -0.00160 0.00000 -0.38989 -0.38980 -2.77738 D3 1.89921 -0.00119 0.00000 -0.38038 -0.38058 1.51863 D4 1.30861 0.00087 0.00000 -0.34485 -0.34480 0.96381 D5 -0.73114 0.00004 0.00000 -0.34602 -0.34585 -1.07699 D6 -2.72753 0.00045 0.00000 -0.33652 -0.33663 -3.06416 D7 -1.91909 0.01085 0.00000 0.30148 0.30145 -1.61764 D8 2.69765 0.00823 0.00000 0.25357 0.25360 2.95125 Item Value Threshold Converged? Maximum Force 0.010846 0.000450 NO RMS Force 0.003555 0.000300 NO Maximum Displacement 0.477794 0.001800 NO RMS Displacement 0.128991 0.001200 NO Predicted change in Energy=-5.460123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.036332 -0.024703 0.076036 2 1 0 0.018794 0.203968 1.088096 3 7 0 1.916713 -0.006793 -0.015904 4 1 0 2.440253 0.719367 0.464326 5 1 0 1.988324 0.135477 -1.015040 6 1 0 2.285335 -0.920704 0.225590 7 1 0 -1.695463 -0.236057 0.069347 8 1 0 -1.341349 0.484710 -0.049218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.037720 0.000000 3 N 1.882712 2.205750 0.000000 4 H 2.546222 2.553075 1.015885 0.000000 5 H 2.241959 2.882173 1.011753 1.653388 0.000000 6 H 2.425531 2.673203 1.014611 1.664581 1.656170 7 H 1.744658 2.042094 3.620449 4.262980 3.858008 8 H 1.474176 1.795073 3.295095 3.823520 3.484466 6 7 8 6 H 0.000000 7 H 4.042266 0.000000 8 H 3.899173 0.811763 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.830710 0.040625 -0.043381 2 1 0 -0.911846 -0.992485 0.011054 3 7 0 1.051100 0.013582 0.008241 4 1 0 1.531139 -0.612692 0.648059 5 1 0 1.178057 0.968424 0.317760 6 1 0 1.423141 -0.093082 -0.929652 7 1 0 -2.554606 0.188134 -0.267562 8 1 0 -2.208612 0.162253 0.466316 --------------------------------------------------------------------- Rotational constants (GHZ): 122.7044163 11.2525490 11.0803995 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted basis functions of A symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.9676832123 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 42 RedAO= T EigKep= 1.76D-02 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/378670/Gau-32284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983881 0.178824 -0.000981 0.000478 Ang= 20.60 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1293450. 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(RPBE1PBE) = -112.776189851 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.012390903 0.001190973 -0.006299004 2 1 -0.000609418 -0.002969953 0.000151938 3 7 -0.005164574 0.000526025 0.003412037 4 1 0.000205776 0.000232471 0.000353944 5 1 -0.000117239 -0.000596402 -0.000303952 6 1 0.000006807 0.000189399 -0.000100909 7 1 -0.002470930 0.001837059 0.005635225 8 1 -0.004241324 -0.000409572 -0.002849280 ------------------------------------------------------------------- Cartesian Forces: Max 0.012390903 RMS 0.003597902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006528481 RMS 0.002298208 Search for a saddle point. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00377 0.00768 0.00995 0.05875 0.08182 Eigenvalues --- 0.10693 0.13581 0.15513 0.15922 0.15950 Eigenvalues --- 0.15976 0.15999 0.16018 0.28902 0.42175 Eigenvalues --- 0.45066 0.45124 0.45598 Eigenvectors required to have negative eigenvalues: D4 D5 D6 D1 D2 1 0.40601 0.40223 0.39615 0.35222 0.34844 D3 D7 D8 R2 R3 1 0.34237 0.29879 0.24326 0.06120 -0.03011 RFO step: Lambda0=5.916856197D-04 Lambda=-4.03858901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07124963 RMS(Int)= 0.01230512 Iteration 2 RMS(Cart)= 0.00913208 RMS(Int)= 0.00010331 Iteration 3 RMS(Cart)= 0.00007371 RMS(Int)= 0.00005678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96101 -0.00050 0.00000 -0.00410 -0.00410 1.95691 R2 3.55781 -0.00522 0.00000 -0.10182 -0.10182 3.45599 R3 2.78579 0.00653 0.00000 0.07253 0.07253 2.85832 R4 1.91975 0.00044 0.00000 0.00143 0.00143 1.92117 R5 1.91194 0.00021 0.00000 0.00069 0.00069 1.91262 R6 1.91734 -0.00019 0.00000 -0.00003 -0.00003 1.91731 R7 1.53401 0.00027 0.00000 0.00139 0.00139 1.53540 A1 1.63325 -0.00030 0.00000 -0.00997 -0.00979 1.62346 A2 1.56172 0.00016 0.00000 0.00073 0.00093 1.56264 A3 2.75434 0.00229 0.00000 0.02498 0.02500 2.77934 A4 2.09258 0.00002 0.00000 0.00320 0.00320 2.09578 A5 1.69134 -0.00015 0.00000 -0.00791 -0.00791 1.68343 A6 1.92056 0.00006 0.00000 0.00040 0.00039 1.92095 A7 1.90692 0.00035 0.00000 0.00372 0.00373 1.91065 A8 1.92209 -0.00006 0.00000 0.00348 0.00346 1.92555 A9 1.91346 -0.00023 0.00000 -0.00498 -0.00500 1.90846 A10 1.65935 0.00376 0.00000 0.03193 0.03193 1.69128 D1 -0.73658 -0.00031 0.00000 -0.21075 -0.21072 -0.94730 D2 -2.77738 -0.00064 0.00000 -0.21111 -0.21107 -2.98845 D3 1.51863 -0.00033 0.00000 -0.20214 -0.20211 1.31652 D4 0.96381 0.00026 0.00000 -0.22397 -0.22401 0.73980 D5 -1.07699 -0.00007 0.00000 -0.22433 -0.22435 -1.30134 D6 -3.06416 0.00024 0.00000 -0.21536 -0.21540 3.00363 D7 -1.61764 0.00473 0.00000 0.22201 0.22204 -1.39560 D8 2.95125 0.00433 0.00000 0.23820 0.23817 -3.09377 Item Value Threshold Converged? Maximum Force 0.006528 0.000450 NO RMS Force 0.002298 0.000300 NO Maximum Displacement 0.264554 0.001800 NO RMS Displacement 0.076927 0.001200 NO Predicted change in Energy=-2.217255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.076574 -0.004626 0.020337 2 1 0 0.039687 0.063972 1.052956 3 7 0 1.905064 0.009776 -0.011839 4 1 0 2.416805 0.760665 0.444060 5 1 0 2.000488 0.097396 -1.015630 6 1 0 2.265458 -0.891784 0.282632 7 1 0 -1.711713 -0.191416 0.123013 8 1 0 -1.343424 0.511281 -0.052296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.035552 0.000000 3 N 1.828830 2.148571 0.000000 4 H 2.498378 2.550849 1.016640 0.000000 5 H 2.187484 2.850422 1.012116 1.656485 0.000000 6 H 2.376355 2.541835 1.014597 1.667200 1.653533 7 H 1.800945 1.999354 3.624879 4.249023 3.893631 8 H 1.512557 1.826105 3.287220 3.801037 3.504435 6 7 8 6 H 0.000000 7 H 4.041520 0.000000 8 H 3.886489 0.812498 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.797584 0.060970 -0.043513 2 1 0 -0.886382 -0.962363 0.087909 3 7 0 1.029651 0.006736 0.010277 4 1 0 1.503593 -0.424983 0.799298 5 1 0 1.172425 1.008352 0.037840 6 1 0 1.392803 -0.360640 -0.862972 7 1 0 -2.584743 0.032178 -0.264050 8 1 0 -2.222166 0.233515 0.434631 --------------------------------------------------------------------- Rotational constants (GHZ): 124.5072805 11.6203430 11.4405978 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted basis functions of A symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.4049636952 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 42 RedAO= T EigKep= 1.68D-02 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/378670/Gau-32284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993570 0.113219 0.000041 -0.000149 Ang= 13.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1293450. 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(RPBE1PBE) = -112.779060538 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.020296473 0.001001049 -0.000262868 2 1 -0.000955566 -0.000522442 -0.000585054 3 7 -0.009379750 -0.001588092 -0.000904842 4 1 -0.000991700 0.000656578 0.000687547 5 1 0.001302388 -0.000138839 -0.000226923 6 1 0.000948254 -0.000058204 0.000084292 7 1 -0.003312487 0.006707468 -0.000069797 8 1 -0.007907611 -0.006057519 0.001277645 ------------------------------------------------------------------- Cartesian Forces: Max 0.020296473 RMS 0.005272786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010696710 RMS 0.003472293 Search for a saddle point. Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03793 -0.00379 0.00756 0.01396 0.05878 Eigenvalues --- 0.08195 0.11950 0.15395 0.15660 0.15802 Eigenvalues --- 0.15962 0.15977 0.16000 0.28408 0.42174 Eigenvalues --- 0.45061 0.45123 0.45597 Eigenvectors required to have negative eigenvalues: R3 R2 A10 R7 D7 1 -0.65417 0.63492 -0.28299 0.13479 -0.11845 A3 A6 A1 A4 A2 1 -0.11346 0.11231 -0.09051 -0.07633 0.07175 RFO step: Lambda0=5.438650813D-03 Lambda=-3.82519578D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.09104624 RMS(Int)= 0.04278037 Iteration 2 RMS(Cart)= 0.02040824 RMS(Int)= 0.00138440 Iteration 3 RMS(Cart)= 0.00089439 RMS(Int)= 0.00098874 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00098874 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95691 -0.00058 0.00000 -0.00416 -0.00416 1.95275 R2 3.45599 -0.00812 0.00000 0.17609 0.17609 3.63208 R3 2.85832 0.01070 0.00000 -0.18931 -0.18931 2.66901 R4 1.92117 0.00029 0.00000 -0.00224 -0.00224 1.91893 R5 1.91262 0.00034 0.00000 0.00050 0.00050 1.91313 R6 1.91731 0.00041 0.00000 0.00147 0.00147 1.91879 R7 1.53540 -0.00431 0.00000 0.03865 0.03865 1.57405 A1 1.62346 0.00077 0.00000 -0.05762 -0.06041 1.56305 A2 1.56264 -0.00079 0.00000 0.01466 0.01150 1.57414 A3 2.77934 0.00069 0.00000 -0.04215 -0.04211 2.73723 A4 2.09578 -0.00255 0.00000 -0.06617 -0.06584 2.02994 A5 1.68343 0.00205 0.00000 0.01245 0.01162 1.69505 A6 1.92095 0.00152 0.00000 0.07298 0.07311 1.99405 A7 1.91065 -0.00017 0.00000 -0.00444 -0.00491 1.90574 A8 1.92555 0.00009 0.00000 -0.00784 -0.00711 1.91844 A9 1.90846 -0.00073 0.00000 -0.00326 -0.00448 1.90398 A10 1.69128 0.00915 0.00000 -0.04039 -0.04039 1.65089 D1 -0.94730 0.00026 0.00000 -0.20606 -0.20614 -1.15344 D2 -2.98845 0.00009 0.00000 -0.18152 -0.18171 3.11303 D3 1.31652 -0.00045 0.00000 -0.20399 -0.20527 1.11125 D4 0.73980 0.00030 0.00000 -0.33300 -0.33205 0.40776 D5 -1.30134 0.00013 0.00000 -0.30846 -0.30762 -1.60896 D6 3.00363 -0.00041 0.00000 -0.33093 -0.33118 2.67245 D7 -1.39560 0.00117 0.00000 -0.19586 -0.19618 -1.59178 D8 -3.09377 0.00087 0.00000 -0.05726 -0.05694 3.13248 Item Value Threshold Converged? Maximum Force 0.010697 0.000450 NO RMS Force 0.003472 0.000300 NO Maximum Displacement 0.237456 0.001800 NO RMS Displacement 0.102919 0.001200 NO Predicted change in Energy= 1.533943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.008725 0.009347 0.015373 2 1 0 0.017450 -0.045634 1.046927 3 7 0 1.912965 0.001166 -0.018912 4 1 0 2.373733 0.810597 0.385642 5 1 0 2.020601 0.025376 -1.025265 6 1 0 2.332852 -0.850993 0.339573 7 1 0 -1.695936 -0.164040 0.026534 8 1 0 -1.304001 0.569447 0.073361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.033350 0.000000 3 N 1.922013 2.175128 0.000000 4 H 2.540710 2.592779 1.015455 0.000000 5 H 2.280646 2.882991 1.012382 1.652856 0.000000 6 H 2.515606 2.551478 1.015378 1.662731 1.651759 7 H 1.696134 1.997727 3.612966 4.200129 3.867144 8 H 1.412380 1.752823 3.268078 3.698838 3.543441 6 7 8 6 H 0.000000 7 H 4.098906 0.000000 8 H 3.913467 0.832951 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.859382 0.064817 -0.043200 2 1 0 -0.883834 -0.966422 0.018122 3 7 0 1.061063 0.007474 0.009110 4 1 0 1.478009 -0.324226 0.873564 5 1 0 1.218689 1.003925 -0.075489 6 1 0 1.485945 -0.464402 -0.783229 7 1 0 -2.539499 0.113550 -0.270581 8 1 0 -2.171076 0.131540 0.476245 --------------------------------------------------------------------- Rotational constants (GHZ): 123.9051291 11.0502308 10.8973287 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted basis functions of A symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.8290317856 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 42 RedAO= T EigKep= 1.80D-02 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/378670/Gau-32284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 0.025195 0.002091 0.000068 Ang= 2.90 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1293450. 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(RPBE1PBE) = -112.776327732 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001274535 0.001998990 -0.004341651 2 1 -0.003436936 -0.002663709 0.001581685 3 7 0.001304769 -0.000092770 0.000773249 4 1 -0.000043734 -0.000142533 0.000044045 5 1 -0.000496221 -0.000019337 0.000150752 6 1 0.000298291 0.000134030 -0.000158523 7 1 0.002010312 -0.000897810 0.005219187 8 1 -0.000911017 0.001683139 -0.003268744 ------------------------------------------------------------------- Cartesian Forces: Max 0.005219187 RMS 0.001990073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005118434 RMS 0.001612338 Search for a saddle point. Step number 6 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04518 0.00180 0.00878 0.02194 0.05882 Eigenvalues --- 0.08202 0.11973 0.15446 0.15806 0.15956 Eigenvalues --- 0.15992 0.16000 0.16089 0.28482 0.42228 Eigenvalues --- 0.45061 0.45123 0.45598 Eigenvectors required to have negative eigenvalues: R3 R2 A10 R7 A6 1 -0.65703 0.62783 -0.28920 0.13911 0.11387 A3 D7 A1 D4 A4 1 -0.11351 -0.09849 -0.09835 -0.08928 -0.07523 RFO step: Lambda0=2.241865213D-05 Lambda=-1.69030370D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04291846 RMS(Int)= 0.00361988 Iteration 2 RMS(Cart)= 0.00300773 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95275 0.00163 0.00000 0.00112 0.00112 1.95386 R2 3.63208 0.00105 0.00000 -0.00871 -0.00871 3.62337 R3 2.66901 -0.00062 0.00000 0.00292 0.00292 2.67194 R4 1.91893 -0.00012 0.00000 -0.00012 -0.00012 1.91881 R5 1.91313 -0.00020 0.00000 -0.00009 -0.00009 1.91304 R6 1.91879 -0.00005 0.00000 0.00023 0.00023 1.91901 R7 1.57405 -0.00045 0.00000 0.00016 0.00016 1.57421 A1 1.56305 0.00275 0.00000 0.01295 0.01295 1.57600 A2 1.57414 -0.00217 0.00000 0.00006 0.00006 1.57420 A3 2.73723 -0.00026 0.00000 0.00026 0.00026 2.73750 A4 2.02994 -0.00003 0.00000 -0.00533 -0.00533 2.02460 A5 1.69505 -0.00074 0.00000 -0.00239 -0.00240 1.69265 A6 1.99405 0.00057 0.00000 0.00797 0.00797 2.00202 A7 1.90574 0.00026 0.00000 0.00031 0.00029 1.90604 A8 1.91844 -0.00019 0.00000 0.00015 0.00016 1.91860 A9 1.90398 0.00008 0.00000 -0.00118 -0.00117 1.90281 A10 1.65089 -0.00308 0.00000 -0.00420 -0.00420 1.64669 D1 -1.15344 -0.00054 0.00000 -0.04860 -0.04860 -1.20204 D2 3.11303 -0.00040 0.00000 -0.04551 -0.04552 3.06750 D3 1.11125 -0.00028 0.00000 -0.04558 -0.04558 1.06567 D4 0.40776 0.00037 0.00000 -0.01819 -0.01818 0.38957 D5 -1.60896 0.00052 0.00000 -0.01510 -0.01511 -1.62407 D6 2.67245 0.00064 0.00000 -0.01517 -0.01517 2.65728 D7 -1.59178 0.00512 0.00000 0.20388 0.20388 -1.38790 D8 3.13248 0.00320 0.00000 0.17082 0.17082 -2.97988 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.156975 0.001800 NO RMS Displacement 0.043870 0.001200 NO Predicted change in Energy=-8.997905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003873 0.016599 -0.013636 2 1 0 -0.007973 -0.084559 1.015336 3 7 0 1.913479 0.003185 -0.017335 4 1 0 2.365100 0.815034 0.392497 5 1 0 2.034759 0.026383 -1.022112 6 1 0 2.332708 -0.846902 0.347129 7 1 0 -1.685335 -0.154440 0.109601 8 1 0 -1.299926 0.579964 0.031751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.033941 0.000000 3 N 1.917403 2.183136 0.000000 4 H 2.532682 2.613173 1.015393 0.000000 5 H 2.274454 2.887257 1.012336 1.652940 0.000000 6 H 2.517022 2.550776 1.015497 1.662871 1.651127 7 H 1.694625 1.907559 3.604500 4.174438 3.892630 8 H 1.413927 1.754472 3.265126 3.690232 3.540791 6 7 8 6 H 0.000000 7 H 4.084188 0.000000 8 H 3.915538 0.833037 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.855412 0.077784 -0.051580 2 1 0 -0.905928 -0.945331 0.088836 3 7 0 1.059489 0.001784 0.010136 4 1 0 1.467153 -0.224652 0.912112 5 1 0 1.228105 0.978503 -0.195809 6 1 0 1.485273 -0.567665 -0.714895 7 1 0 -2.535170 -0.014858 -0.255507 8 1 0 -2.167970 0.217027 0.455368 --------------------------------------------------------------------- Rotational constants (GHZ): 124.2683919 11.0886542 10.9320448 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted basis functions of A symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.8750201983 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 42 RedAO= T EigKep= 1.79D-02 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/378670/Gau-32284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998194 0.060061 0.000393 0.001101 Ang= 6.89 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1293450. 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(RPBE1PBE) = -112.777150554 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001393924 0.000227266 0.000946810 2 1 0.000360140 -0.000051131 -0.000057619 3 7 0.000867315 -0.000235655 -0.000310754 4 1 -0.000258325 -0.000115551 0.000165952 5 1 -0.000123490 0.000029744 -0.000001722 6 1 0.000108959 0.000109516 -0.000080167 7 1 0.000174827 -0.000629202 -0.000029584 8 1 0.000264498 0.000665014 -0.000632917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393924 RMS 0.000475450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704792 RMS 0.000278780 Search for a saddle point. Step number 7 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04345 0.00038 0.00908 0.02163 0.05883 Eigenvalues --- 0.08196 0.11954 0.15471 0.15769 0.15991 Eigenvalues --- 0.15997 0.16007 0.16080 0.28480 0.42229 Eigenvalues --- 0.45061 0.45123 0.45598 Eigenvectors required to have negative eigenvalues: R3 R2 A10 R7 A3 1 -0.66207 0.63255 -0.28850 0.13919 -0.11510 A6 A1 A4 A2 D4 1 0.11301 -0.09616 -0.07397 0.06641 -0.06435 RFO step: Lambda0=2.239703643D-05 Lambda=-9.29893182D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05450570 RMS(Int)= 0.00315170 Iteration 2 RMS(Cart)= 0.00265742 RMS(Int)= 0.00004000 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00003979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95386 -0.00005 0.00000 0.00031 0.00031 1.95418 R2 3.62337 0.00060 0.00000 -0.00005 -0.00005 3.62332 R3 2.67194 -0.00041 0.00000 0.00561 0.00561 2.67755 R4 1.91881 -0.00014 0.00000 0.00022 0.00022 1.91904 R5 1.91304 -0.00001 0.00000 -0.00021 -0.00021 1.91283 R6 1.91901 -0.00008 0.00000 -0.00070 -0.00070 1.91831 R7 1.57421 0.00047 0.00000 -0.00108 -0.00108 1.57313 A1 1.57600 -0.00035 0.00000 0.00346 0.00342 1.57942 A2 1.57420 0.00037 0.00000 0.00658 0.00654 1.58074 A3 2.73750 0.00026 0.00000 0.00309 0.00309 2.74059 A4 2.02460 -0.00036 0.00000 0.02045 0.02047 2.04508 A5 1.69265 -0.00013 0.00000 -0.00144 -0.00152 1.69114 A6 2.00202 0.00030 0.00000 -0.02232 -0.02230 1.97972 A7 1.90604 0.00018 0.00000 0.00103 0.00097 1.90701 A8 1.91860 0.00000 0.00000 0.00069 0.00076 1.91936 A9 1.90281 0.00002 0.00000 0.00159 0.00150 1.90431 A10 1.64669 -0.00070 0.00000 -0.00340 -0.00340 1.64329 D1 -1.20204 0.00002 0.00000 0.15752 0.15756 -1.04447 D2 3.06750 0.00002 0.00000 0.14967 0.14968 -3.06600 D3 1.06567 -0.00004 0.00000 0.15638 0.15631 1.22198 D4 0.38957 0.00017 0.00000 0.18253 0.18258 0.57215 D5 -1.62407 0.00017 0.00000 0.17467 0.17469 -1.44938 D6 2.65728 0.00012 0.00000 0.18139 0.18133 2.83860 D7 -1.38790 -0.00004 0.00000 0.00570 0.00571 -1.38219 D8 -2.97988 -0.00005 0.00000 -0.01866 -0.01867 -2.99855 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.171748 0.001800 NO RMS Displacement 0.054678 0.001200 NO Predicted change in Energy=-4.316028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002716 -0.001911 -0.002057 2 1 0 -0.003833 0.006326 1.032015 3 7 0 1.914607 -0.000721 -0.016530 4 1 0 2.381268 0.784310 0.427559 5 1 0 2.028510 0.067253 -1.020025 6 1 0 2.321230 -0.873238 0.305727 7 1 0 -1.682387 -0.176315 0.138492 8 1 0 -1.307739 0.549559 -0.021949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.034106 0.000000 3 N 1.917378 2.186300 0.000000 4 H 2.546781 2.580568 1.015510 0.000000 5 H 2.273087 2.888771 1.012224 1.653514 0.000000 6 H 2.500933 2.589796 1.015125 1.663103 1.651613 7 H 1.694540 1.910311 3.604613 4.185648 3.895157 8 H 1.416897 1.762417 3.268998 3.723699 3.515584 6 7 8 6 H 0.000000 7 H 4.067262 0.000000 8 H 3.911666 0.832464 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.855041 0.075001 -0.050474 2 1 0 -0.907077 -0.948805 0.085499 3 7 0 1.060030 0.002280 0.009126 4 1 0 1.484181 -0.360981 0.857300 5 1 0 1.221238 1.000174 -0.043936 6 1 0 1.472478 -0.444655 -0.803656 7 1 0 -2.534590 -0.009693 -0.258824 8 1 0 -2.171155 0.222998 0.453051 --------------------------------------------------------------------- Rotational constants (GHZ): 124.2312789 11.0853888 10.9280620 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted basis functions of A symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.8668764529 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 42 RedAO= T EigKep= 1.79D-02 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/378670/Gau-32284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998546 -0.053896 -0.000735 -0.000143 Ang= -6.18 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1293450. 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(RPBE1PBE) = -112.777181293 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001014977 0.000100745 0.000259588 2 1 0.000139899 -0.000125154 -0.000087096 3 7 0.000396409 0.000088596 0.000023533 4 1 0.000038034 -0.000054747 -0.000011789 5 1 -0.000036776 -0.000037447 -0.000020610 6 1 -0.000038915 0.000037333 0.000014337 7 1 0.000136043 -0.000491827 0.000091409 8 1 0.000380283 0.000482500 -0.000269373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014977 RMS 0.000291954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545793 RMS 0.000188450 Search for a saddle point. Step number 8 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06113 0.00044 0.01118 0.02106 0.05883 Eigenvalues --- 0.08189 0.11899 0.15472 0.15645 0.15986 Eigenvalues --- 0.15993 0.16008 0.16068 0.28398 0.42218 Eigenvalues --- 0.45060 0.45123 0.45597 Eigenvectors required to have negative eigenvalues: R3 R2 A10 R7 A3 1 -0.67606 0.61269 -0.31007 0.15584 -0.11884 A1 A6 A2 D2 D8 1 -0.09640 0.08324 0.07431 0.04619 0.04308 RFO step: Lambda0=9.929593457D-06 Lambda=-4.14745969D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00608607 RMS(Int)= 0.00003816 Iteration 2 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95418 -0.00009 0.00000 -0.00019 -0.00019 1.95399 R2 3.62332 0.00036 0.00000 -0.00789 -0.00789 3.61543 R3 2.67755 -0.00048 0.00000 0.00782 0.00782 2.68537 R4 1.91904 -0.00003 0.00000 -0.00001 -0.00001 1.91903 R5 1.91283 0.00001 0.00000 0.00006 0.00006 1.91289 R6 1.91831 -0.00004 0.00000 -0.00001 -0.00001 1.91829 R7 1.57313 0.00039 0.00000 -0.00088 -0.00088 1.57225 A1 1.57942 -0.00014 0.00000 0.00210 0.00209 1.58151 A2 1.58074 0.00016 0.00000 0.00137 0.00136 1.58210 A3 2.74059 0.00001 0.00000 0.00205 0.00205 2.74263 A4 2.04508 0.00010 0.00000 -0.00076 -0.00076 2.04431 A5 1.69114 -0.00006 0.00000 0.00011 0.00011 1.69125 A6 1.97972 -0.00006 0.00000 0.00026 0.00026 1.97998 A7 1.90701 0.00002 0.00000 0.00052 0.00052 1.90753 A8 1.91936 -0.00003 0.00000 -0.00005 -0.00005 1.91931 A9 1.90431 0.00002 0.00000 0.00002 0.00002 1.90433 A10 1.64329 -0.00055 0.00000 0.00213 0.00213 1.64542 D1 -1.04447 -0.00005 0.00000 -0.01815 -0.01815 -1.06262 D2 -3.06600 -0.00008 0.00000 -0.01855 -0.01855 -3.08455 D3 1.22198 -0.00005 0.00000 -0.01871 -0.01871 1.20326 D4 0.57215 0.00004 0.00000 -0.00942 -0.00942 0.56273 D5 -1.44938 0.00001 0.00000 -0.00982 -0.00982 -1.45920 D6 2.83860 0.00004 0.00000 -0.00999 -0.00999 2.82862 D7 -1.38219 0.00002 0.00000 0.00445 0.00445 -1.37774 D8 -2.99855 0.00000 0.00000 -0.00442 -0.00442 -3.00297 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.020710 0.001800 NO RMS Displacement 0.006087 0.001200 NO Predicted change in Energy= 2.891887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000864 0.000856 -0.001746 2 1 0 -0.002155 -0.004633 1.032242 3 7 0 1.914010 0.000455 -0.016665 4 1 0 2.380713 0.787576 0.423656 5 1 0 2.027831 0.063049 -1.020551 6 1 0 2.320263 -0.870514 0.310191 7 1 0 -1.683959 -0.174005 0.134813 8 1 0 -1.308627 0.552478 -0.018708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.034008 0.000000 3 N 1.913204 2.184473 0.000000 4 H 2.542356 2.583802 1.015507 0.000000 5 H 2.269455 2.887799 1.012255 1.653844 0.000000 6 H 2.497238 2.581615 1.015117 1.663067 1.651645 7 H 1.699369 1.913774 3.605379 4.186839 3.894668 8 H 1.421036 1.766844 3.269575 3.723195 3.517838 6 7 8 6 H 0.000000 7 H 4.068129 0.000000 8 H 3.911767 0.831998 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.852397 0.074044 -0.050217 2 1 0 -0.906043 -0.949195 0.088616 3 7 0 1.058548 0.002651 0.009289 4 1 0 1.482634 -0.342844 0.864881 5 1 0 1.219875 0.999185 -0.065235 6 1 0 1.470562 -0.461687 -0.793891 7 1 0 -2.536829 -0.009848 -0.258794 8 1 0 -2.173251 0.227521 0.450915 --------------------------------------------------------------------- Rotational constants (GHZ): 124.2322524 11.1109492 10.9520208 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted basis functions of A symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.8905161191 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 42 RedAO= T EigKep= 1.79D-02 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/378670/Gau-32284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007925 0.000032 -0.000001 Ang= 0.91 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=1293450. 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(RPBE1PBE) = -112.777179242 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000142526 0.000044201 -0.000065369 2 1 0.000009926 -0.000004689 0.000029783 3 7 -0.000016625 -0.000015798 0.000007879 4 1 -0.000029937 0.000002868 0.000002550 5 1 -0.000011638 -0.000006349 0.000011374 6 1 0.000001405 -0.000006704 -0.000000520 7 1 -0.000033547 0.000057980 0.000009185 8 1 -0.000062111 -0.000071508 0.000005119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142526 RMS 0.000042312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087898 RMS 0.000031948 Search for a saddle point. Step number 9 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06486 0.00113 0.01402 0.02092 0.05883 Eigenvalues --- 0.08123 0.11906 0.14513 0.15513 0.15987 Eigenvalues --- 0.15992 0.16012 0.16125 0.28399 0.42227 Eigenvalues --- 0.45059 0.45122 0.45597 Eigenvectors required to have negative eigenvalues: R3 R2 A10 R7 A3 1 -0.67821 0.60407 -0.30265 0.15536 -0.12887 A6 A1 A2 A4 D2 1 0.10714 -0.09944 0.08322 -0.06123 0.06031 RFO step: Lambda0=2.335182712D-07 Lambda=-9.50084323D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038131 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95399 0.00003 0.00000 0.00005 0.00005 1.95404 R2 3.61543 -0.00006 0.00000 0.00121 0.00121 3.61664 R3 2.68537 0.00008 0.00000 -0.00127 -0.00127 2.68410 R4 1.91903 -0.00001 0.00000 -0.00004 -0.00004 1.91899 R5 1.91289 -0.00001 0.00000 -0.00003 -0.00003 1.91286 R6 1.91829 0.00001 0.00000 0.00001 0.00001 1.91831 R7 1.57225 -0.00003 0.00000 0.00026 0.00026 1.57251 A1 1.58151 -0.00002 0.00000 -0.00052 -0.00052 1.58099 A2 1.58210 0.00001 0.00000 0.00024 0.00024 1.58234 A3 2.74263 0.00005 0.00000 -0.00005 -0.00005 2.74258 A4 2.04431 -0.00004 0.00000 -0.00050 -0.00050 2.04382 A5 1.69125 -0.00001 0.00000 -0.00013 -0.00013 1.69112 A6 1.97998 0.00001 0.00000 0.00047 0.00047 1.98045 A7 1.90753 0.00002 0.00000 0.00006 0.00006 1.90759 A8 1.91931 0.00002 0.00000 0.00008 0.00008 1.91939 A9 1.90433 0.00000 0.00000 0.00001 0.00001 1.90433 A10 1.64542 0.00009 0.00000 -0.00020 -0.00020 1.64522 D1 -1.06262 0.00000 0.00000 0.00005 0.00005 -1.06257 D2 -3.08455 0.00000 0.00000 0.00026 0.00026 -3.08429 D3 1.20326 0.00000 0.00000 0.00016 0.00016 1.20343 D4 0.56273 0.00000 0.00000 -0.00059 -0.00059 0.56214 D5 -1.45920 0.00000 0.00000 -0.00039 -0.00039 -1.45959 D6 2.82862 0.00000 0.00000 -0.00048 -0.00048 2.82813 D7 -1.37774 0.00001 0.00000 0.00034 0.00034 -1.37740 D8 -3.00297 0.00002 0.00000 0.00114 0.00114 -3.00183 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001014 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy= 6.925534D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.034 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9132 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.421 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0155 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0123 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0151 -DE/DX = 0.0 ! ! R7 R(7,8) 0.832 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.614 -DE/DX = 0.0 ! ! A2 A(2,1,8) 90.6478 -DE/DX = 0.0 ! ! A3 A(3,1,8) 157.1412 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.1305 -DE/DX = 0.0 ! ! A5 A(1,3,5) 96.9013 -DE/DX = 0.0 ! ! A6 A(1,3,6) 113.4444 -DE/DX = 0.0 ! ! A7 A(4,3,5) 109.2935 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.9683 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.1099 -DE/DX = 0.0 ! ! A10 A(1,8,7) 94.2756 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -60.8837 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -176.7317 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 68.942 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) 32.2421 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) -83.606 -DE/DX = 0.0 ! ! D6 D(8,1,3,6) 162.0678 -DE/DX = 0.0 ! ! D7 D(2,1,8,7) -78.9387 -DE/DX = 0.0 ! ! D8 D(3,1,8,7) -172.0577 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000864 0.000856 -0.001746 2 1 0 -0.002155 -0.004633 1.032242 3 7 0 1.914010 0.000455 -0.016665 4 1 0 2.380713 0.787576 0.423656 5 1 0 2.027831 0.063049 -1.020551 6 1 0 2.320263 -0.870514 0.310191 7 1 0 -1.683959 -0.174005 0.134813 8 1 0 -1.308627 0.552478 -0.018708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.034008 0.000000 3 N 1.913204 2.184473 0.000000 4 H 2.542356 2.583802 1.015507 0.000000 5 H 2.269455 2.887799 1.012255 1.653844 0.000000 6 H 2.497238 2.581615 1.015117 1.663067 1.651645 7 H 1.699369 1.913774 3.605379 4.186839 3.894668 8 H 1.421036 1.766844 3.269575 3.723195 3.517838 6 7 8 6 H 0.000000 7 H 4.068129 0.000000 8 H 3.911767 0.831998 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.852397 0.074044 -0.050217 2 1 0 -0.906043 -0.949195 0.088616 3 7 0 1.058548 0.002651 0.009289 4 1 0 1.482634 -0.342844 0.864881 5 1 0 1.219875 0.999185 -0.065235 6 1 0 1.470562 -0.461687 -0.793891 7 1 0 -2.536829 -0.009848 -0.258794 8 1 0 -2.173251 0.227521 0.450915 --------------------------------------------------------------------- Rotational constants (GHZ): 124.2322524 11.1109492 10.9520208 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43434 -14.36642 -0.92677 -0.75759 -0.52482 Alpha occ. eigenvalues -- -0.52376 -0.44905 -0.34521 -0.25854 -0.19475 Alpha virt. eigenvalues -- 0.03169 0.07934 0.14846 0.15441 0.17169 Alpha virt. eigenvalues -- 0.18007 0.60365 0.65459 0.67393 0.73619 Alpha virt. eigenvalues -- 0.83268 0.87110 0.89669 0.90548 0.92070 Alpha virt. eigenvalues -- 0.95580 1.05457 1.08083 1.11434 1.41491 Alpha virt. eigenvalues -- 1.56209 1.61341 1.73296 1.79095 1.92245 Alpha virt. eigenvalues -- 1.96285 2.34657 2.36994 2.39504 2.47702 Alpha virt. eigenvalues -- 3.59807 3.77531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.565892 0.165806 -0.088014 0.002741 -0.004138 0.001762 2 H 0.165806 0.555074 0.008155 -0.003694 0.000966 -0.003386 3 N -0.088014 0.008155 6.986567 0.301802 0.315712 0.303682 4 H 0.002741 -0.003694 0.301802 0.383974 -0.019103 -0.020538 5 H -0.004138 0.000966 0.315712 -0.019103 0.350132 -0.018849 6 H 0.001762 -0.003386 0.303682 -0.020538 -0.018849 0.378539 7 H -0.060198 0.013731 0.007245 -0.000069 -0.000207 -0.000403 8 H 0.017239 -0.013591 0.009253 -0.000617 -0.000352 0.000007 7 8 1 N -0.060198 0.017239 2 H 0.013731 -0.013591 3 N 0.007245 0.009253 4 H -0.000069 -0.000617 5 H -0.000207 -0.000352 6 H -0.000403 0.000007 7 H 0.844797 0.229107 8 H 0.229107 0.646925 Mulliken charges: 1 1 N -0.601091 2 H 0.276938 3 N -0.844401 4 H 0.355504 5 H 0.375839 6 H 0.359186 7 H -0.034003 8 H 0.112029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.246127 3 N 0.246127 Electronic spatial extent (au): = 155.0831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8815 Y= -0.9254 Z= 0.5338 Tot= 4.0258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5449 YY= -13.7147 ZZ= -15.3861 XY= 1.0373 XZ= -0.8504 YZ= -0.0703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3370 YY= 0.1672 ZZ= -1.5042 XY= 1.0373 XZ= -0.8504 YZ= -0.0703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8234 YYY= 0.2049 ZZZ= 0.8115 XYY= 4.6180 XXY= -1.3039 XXZ= 1.5716 XZZ= 6.5718 YZZ= -1.1239 YYZ= -0.0154 XYZ= 0.0480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.3880 YYYY= -19.4145 ZZZZ= -19.9321 XXXY= -0.9715 XXXZ= -2.7259 YYYX= 3.2177 YYYZ= -0.2812 ZZZX= -0.6423 ZZZY= -0.0608 XXYY= -28.7093 XXZZ= -28.2442 YYZZ= -6.9450 XXYZ= 0.2158 YYXZ= -0.6431 ZZXY= -1.0841 N-N= 4.489051611913D+01 E-N=-3.530774124986D+02 KE= 1.118478434826D+02 B after Tr= -0.000770 -0.001530 0.003549 Rot= 0.999996 0.002447 -0.001223 -0.000141 Ang= 0.31 deg. Final structure in terms of initial Z-matrix: N H,1,B1 N,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,4,A3,1,D2,0 H,3,B5,4,A4,5,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.03400753 B2=1.91320382 B3=1.01550652 B4=1.01225518 B5=1.01511748 B6=1.69936861 B7=1.42103579 A1=90.61404331 A2=117.13049161 A3=109.29353026 A4=109.9682785 A5=85.19304902 A6=90.64777108 D1=-60.88370632 D2=108.80954291 D3=119.75172816 D4=174.08339874 D5=-157.17561662 1\1\GINC-COMPUTE-0-5\FTS\RPBE1PBE\6-31G(d)\H6N2\ZDANOVSKAIA\26-Apr-201 9\0\\#N PBE1PBE/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectiv ity FREQ\\Transition State 4\\0,1\N,0.0009462311,0.0012725858,-0.00393 26963\H,-0.0020735163,-0.0042162046,1.0300558553\N,1.9140918422,0.0008 718386,-0.0188514495\H,2.380794303,0.7879928085,0.4214698907\H,2.02791 25419,0.0634655339,-1.0227376143\H,2.3203443259,-0.8700977306,0.308003 9255\H,-1.6838769158,-0.173588259,0.1326261316\H,-1.3085453024,0.55289 46723,-0.0208946445\\Version=EM64L-G09RevD.01\State=1-A\HF=-112.777179 2\RMSD=3.811e-09\RMSF=4.231e-05\Dipole=1.54793,0.1171811,0.3143919\Qua drupole=0.8799605,-1.0801634,0.2002029,-0.5748838,-0.8932266,-0.073137 \PG=C01 [X(H6N2)]\\@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 49.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 21:43:16 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-13,116=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/378670/Gau-32284.chk" ------------------ Transition State 4 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.0008644578,0.0008562029,-0.0017461049 H,0,-0.0021552895,-0.0046325874,1.0322424467 N,0,1.914010069,0.0004554557,-0.016664858 H,0,2.3807125297,0.7875764257,0.4236564821 H,0,2.0278307687,0.0630491511,-1.0205510228 H,0,2.3202625526,-0.8705141135,0.3101905169 H,0,-1.6839586891,-0.1740046419,0.134812723 H,0,-1.3086270757,0.5524782895,-0.0187080531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.034 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9132 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.421 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0155 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0123 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0151 calculate D2E/DX2 analytically ! ! R7 R(7,8) 0.832 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.614 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 90.6478 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 157.1412 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.1305 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 96.9013 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 113.4444 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 109.2935 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 109.9683 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 109.1099 calculate D2E/DX2 analytically ! ! A10 A(1,8,7) 94.2756 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -60.8837 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -176.7317 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 68.942 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) 32.2421 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) -83.606 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,6) 162.0678 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,7) -78.9387 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,7) -172.0577 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000864 0.000856 -0.001746 2 1 0 -0.002155 -0.004633 1.032242 3 7 0 1.914010 0.000455 -0.016665 4 1 0 2.380713 0.787576 0.423656 5 1 0 2.027831 0.063049 -1.020551 6 1 0 2.320263 -0.870514 0.310191 7 1 0 -1.683959 -0.174005 0.134813 8 1 0 -1.308627 0.552478 -0.018708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.034008 0.000000 3 N 1.913204 2.184473 0.000000 4 H 2.542356 2.583802 1.015507 0.000000 5 H 2.269455 2.887799 1.012255 1.653844 0.000000 6 H 2.497238 2.581615 1.015117 1.663067 1.651645 7 H 1.699369 1.913774 3.605379 4.186839 3.894668 8 H 1.421036 1.766844 3.269575 3.723195 3.517838 6 7 8 6 H 0.000000 7 H 4.068129 0.000000 8 H 3.911767 0.831998 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.852397 0.074044 -0.050217 2 1 0 -0.906043 -0.949195 0.088616 3 7 0 1.058548 0.002651 0.009289 4 1 0 1.482634 -0.342844 0.864881 5 1 0 1.219875 0.999185 -0.065235 6 1 0 1.470562 -0.461687 -0.793891 7 1 0 -2.536829 -0.009848 -0.258794 8 1 0 -2.173251 0.227521 0.450915 --------------------------------------------------------------------- Rotational constants (GHZ): 124.2322524 11.1109492 10.9520208 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A symmetry. There are 42 symmetry adapted basis functions of A symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.8905161191 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 42 RedAO= T EigKep= 1.79D-02 NBF= 42 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/378670/Gau-32284.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1293450. 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(RPBE1PBE) = -112.777179242 A.U. after 1 cycles NFock= 1 Conv=0.67D-09 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 42 NOA= 10 NOB= 10 NVA= 32 NVB= 32 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1269776. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.19D-15 3.70D-09 XBig12= 5.07D+01 5.71D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.19D-15 3.70D-09 XBig12= 1.74D+00 3.78D-01. 24 vectors produced by pass 2 Test12= 1.19D-15 3.70D-09 XBig12= 7.95D-03 2.42D-02. 24 vectors produced by pass 3 Test12= 1.19D-15 3.70D-09 XBig12= 6.96D-06 7.96D-04. 22 vectors produced by pass 4 Test12= 1.19D-15 3.70D-09 XBig12= 2.84D-09 1.35D-05. 5 vectors produced by pass 5 Test12= 1.19D-15 3.70D-09 XBig12= 1.24D-12 3.95D-07. 1 vectors produced by pass 6 Test12= 1.19D-15 3.70D-09 XBig12= 5.91D-16 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 27.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43434 -14.36642 -0.92677 -0.75759 -0.52482 Alpha occ. eigenvalues -- -0.52376 -0.44905 -0.34521 -0.25854 -0.19475 Alpha virt. eigenvalues -- 0.03169 0.07934 0.14846 0.15441 0.17169 Alpha virt. eigenvalues -- 0.18007 0.60365 0.65459 0.67393 0.73619 Alpha virt. eigenvalues -- 0.83268 0.87110 0.89669 0.90548 0.92070 Alpha virt. eigenvalues -- 0.95580 1.05457 1.08083 1.11434 1.41491 Alpha virt. eigenvalues -- 1.56209 1.61341 1.73296 1.79095 1.92245 Alpha virt. eigenvalues -- 1.96285 2.34657 2.36994 2.39504 2.47702 Alpha virt. eigenvalues -- 3.59807 3.77531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.565892 0.165806 -0.088014 0.002741 -0.004138 0.001762 2 H 0.165806 0.555074 0.008155 -0.003694 0.000966 -0.003386 3 N -0.088014 0.008155 6.986567 0.301802 0.315712 0.303682 4 H 0.002741 -0.003694 0.301802 0.383974 -0.019103 -0.020538 5 H -0.004138 0.000966 0.315712 -0.019103 0.350132 -0.018849 6 H 0.001762 -0.003386 0.303682 -0.020538 -0.018849 0.378539 7 H -0.060198 0.013731 0.007245 -0.000069 -0.000207 -0.000403 8 H 0.017239 -0.013591 0.009253 -0.000617 -0.000352 0.000007 7 8 1 N -0.060198 0.017239 2 H 0.013731 -0.013591 3 N 0.007245 0.009253 4 H -0.000069 -0.000617 5 H -0.000207 -0.000352 6 H -0.000403 0.000007 7 H 0.844797 0.229107 8 H 0.229107 0.646925 Mulliken charges: 1 1 N -0.601091 2 H 0.276938 3 N -0.844401 4 H 0.355504 5 H 0.375839 6 H 0.359186 7 H -0.034003 8 H 0.112029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.246127 3 N 0.246127 APT charges: 1 1 N 0.245347 2 H 0.007285 3 N -0.535243 4 H 0.137595 5 H 0.206446 6 H 0.130245 7 H -0.227014 8 H 0.035339 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.060958 3 N -0.060958 Electronic spatial extent (au): = 155.0831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8815 Y= -0.9254 Z= 0.5338 Tot= 4.0258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5449 YY= -13.7147 ZZ= -15.3861 XY= 1.0373 XZ= -0.8504 YZ= -0.0703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3370 YY= 0.1672 ZZ= -1.5042 XY= 1.0373 XZ= -0.8504 YZ= -0.0703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8234 YYY= 0.2049 ZZZ= 0.8115 XYY= 4.6180 XXY= -1.3039 XXZ= 1.5716 XZZ= 6.5718 YZZ= -1.1239 YYZ= -0.0154 XYZ= 0.0480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -165.3880 YYYY= -19.4145 ZZZZ= -19.9321 XXXY= -0.9715 XXXZ= -2.7259 YYYX= 3.2177 YYYZ= -0.2812 ZZZX= -0.6423 ZZZY= -0.0608 XXYY= -28.7093 XXZZ= -28.2442 YYZZ= -6.9450 XXYZ= 0.2158 YYXZ= -0.6431 ZZXY= -1.0841 N-N= 4.489051611913D+01 E-N=-3.530774126102D+02 KE= 1.118478435293D+02 Exact polarizability: 49.130 -0.537 17.772 1.411 0.654 16.310 Approx polarizability: 67.075 -0.809 22.595 2.633 0.910 20.103 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -970.4118 -16.3871 -9.2388 -0.0003 0.0005 0.0014 Low frequencies --- 4.0557 133.5706 221.7438 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2276503 16.8093761 51.7236174 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -970.4118 133.5676 221.7412 Red. masses -- 1.6916 1.0453 1.1799 Frc consts -- 0.9386 0.0110 0.0342 IR Inten -- 404.8877 20.0858 86.1987 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 -0.01 0.00 0.00 -0.03 -0.04 -0.01 0.04 0.10 2 1 -0.01 -0.01 -0.01 -0.01 0.07 0.64 0.02 0.04 0.12 3 7 -0.10 0.01 -0.01 0.00 0.01 0.02 0.01 -0.02 -0.03 4 1 -0.15 -0.02 0.01 0.20 -0.27 -0.19 0.15 0.00 -0.09 5 1 -0.02 0.00 0.00 -0.01 0.03 0.30 0.03 -0.02 -0.09 6 1 -0.09 -0.02 0.00 -0.20 0.26 -0.23 -0.12 -0.05 -0.08 7 1 -0.63 0.03 0.20 -0.02 -0.15 -0.01 0.36 -0.07 -0.63 8 1 -0.68 -0.03 -0.14 0.02 0.35 -0.19 -0.53 -0.24 -0.20 4 5 6 A A A Frequencies -- 436.9459 467.3178 572.2768 Red. masses -- 1.1226 1.0843 1.8949 Frc consts -- 0.1263 0.1395 0.3656 IR Inten -- 39.4135 52.2804 3.3475 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.07 0.03 0.00 -0.04 0.01 0.16 -0.01 0.01 2 1 -0.17 -0.10 -0.24 -0.11 0.00 0.24 0.18 0.00 0.06 3 7 -0.02 0.00 0.03 0.01 -0.02 -0.06 -0.21 0.02 -0.02 4 1 0.47 0.24 -0.11 -0.28 0.07 0.12 -0.34 -0.06 0.02 5 1 -0.40 0.05 -0.14 -0.35 0.05 0.16 -0.06 -0.01 0.02 6 1 -0.17 0.09 -0.10 0.64 0.24 0.10 -0.20 -0.03 0.01 7 1 -0.05 0.48 -0.17 0.17 0.28 -0.05 0.68 0.00 -0.14 8 1 0.15 0.25 -0.17 -0.21 0.17 0.11 0.49 -0.01 0.10 7 8 9 A A A Frequencies -- 675.4035 865.8042 1122.4322 Red. masses -- 1.4048 1.1875 1.1780 Frc consts -- 0.3776 0.5245 0.8744 IR Inten -- 7.6841 4.6318 87.6952 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.12 -0.04 0.00 0.02 0.11 0.00 0.01 0.00 2 1 0.13 0.15 0.00 -0.04 -0.03 -0.30 -0.01 0.01 0.03 3 7 -0.03 -0.11 0.03 0.00 -0.01 -0.05 0.11 0.01 0.00 4 1 0.37 0.20 -0.03 -0.18 -0.02 0.04 -0.50 -0.15 0.18 5 1 -0.62 -0.02 -0.03 -0.04 0.00 0.03 -0.60 0.09 0.00 6 1 0.15 0.16 -0.04 0.19 0.03 0.02 -0.49 -0.18 -0.15 7 1 0.03 -0.47 0.17 -0.15 -0.51 -0.09 -0.03 0.01 -0.02 8 1 0.02 -0.24 0.09 0.23 0.45 -0.53 0.02 -0.06 -0.01 10 11 12 A A A Frequencies -- 1184.8470 1428.4051 1689.3893 Red. masses -- 1.0484 1.0347 1.0658 Frc consts -- 0.8672 1.2438 1.7922 IR Inten -- 28.0773 6.5516 33.8112 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.02 0.04 -0.04 -0.01 -0.01 0.00 0.00 0.00 2 1 0.40 0.04 0.29 0.87 -0.07 -0.15 -0.01 -0.01 0.00 3 7 -0.01 -0.02 -0.02 0.00 -0.01 0.01 0.01 -0.07 0.00 4 1 -0.05 0.01 0.01 0.00 0.00 0.01 -0.20 0.57 0.35 5 1 -0.02 -0.01 0.03 -0.05 -0.01 -0.01 0.27 -0.09 0.07 6 1 0.13 0.03 0.02 -0.05 -0.01 -0.01 -0.22 0.45 -0.41 7 1 -0.43 0.29 -0.20 0.07 0.08 0.06 0.01 0.00 0.00 8 1 0.39 -0.42 -0.30 -0.24 0.37 0.07 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1707.8252 3119.2775 3410.9612 Red. masses -- 1.0650 1.0137 1.0805 Frc consts -- 1.8301 5.8110 7.4066 IR Inten -- 29.2039 196.2157 29.0977 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.07 0.01 2 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.04 0.99 -0.13 3 7 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.16 0.38 0.03 0.01 0.00 0.00 0.00 -0.01 0.02 5 1 -0.02 0.06 0.76 0.00 0.00 0.00 0.01 0.00 0.00 6 1 -0.12 -0.45 0.15 -0.01 0.00 0.00 0.00 -0.01 -0.01 7 1 0.00 0.00 0.00 0.38 0.20 0.60 0.01 0.02 0.02 8 1 0.00 0.01 0.00 -0.13 -0.21 -0.63 -0.02 0.00 -0.02 16 17 18 A A A Frequencies -- 3516.0110 3661.0058 3695.0951 Red. masses -- 1.0239 1.0956 1.0929 Frc consts -- 7.4576 8.6519 8.7921 IR Inten -- 10.8143 17.9942 33.0560 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 7 -0.03 0.00 0.00 0.00 0.00 0.08 -0.01 0.08 0.00 4 1 0.24 -0.23 0.56 -0.28 0.25 -0.59 0.12 -0.09 0.25 5 1 0.04 0.45 -0.03 0.01 0.05 0.01 -0.13 -0.88 0.07 6 1 0.22 -0.29 -0.50 0.28 -0.33 -0.56 0.13 -0.15 -0.28 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 34.05310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.527155 162.429075 164.786138 X 0.999903 0.010894 -0.008701 Y -0.010664 0.999601 0.026141 Z 0.008982 -0.026045 0.999620 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 5.96220 0.53324 0.52561 Rotational constants (GHZ): 124.23225 11.11095 10.95202 1 imaginary frequencies ignored. Zero-point vibrational energy 166928.7 (Joules/Mol) 39.89693 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.17 319.04 628.67 672.37 823.38 (Kelvin) 971.75 1245.70 1614.93 1704.73 2055.15 2430.65 2457.18 4487.94 4907.61 5058.75 5267.36 5316.41 Zero-point correction= 0.063580 (Hartree/Particle) Thermal correction to Energy= 0.068548 Thermal correction to Enthalpy= 0.069493 Thermal correction to Gibbs Free Energy= 0.038779 Sum of electronic and zero-point Energies= -112.713599 Sum of electronic and thermal Energies= -112.708631 Sum of electronic and thermal Enthalpies= -112.707687 Sum of electronic and thermal Free Energies= -112.738400 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 43.015 15.564 64.642 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.507 Rotational 0.889 2.981 20.591 Vibrational 41.237 9.603 7.544 Vibration 1 0.613 1.920 2.894 Vibration 2 0.648 1.808 1.945 Vibration 3 0.797 1.390 0.836 Vibration 4 0.825 1.323 0.745 Vibration 5 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.145506D-17 -17.837118 -41.071482 Total V=0 0.255563D+12 11.407498 26.266734 Vib (Bot) 0.263914D-28 -28.578537 -65.804513 Vib (Bot) 1 0.152493D+01 0.183249 0.421946 Vib (Bot) 2 0.891395D+00 -0.049930 -0.114968 Vib (Bot) 3 0.396595D+00 -0.401653 -0.924840 Vib (Bot) 4 0.361756D+00 -0.441585 -1.016786 Vib (Bot) 5 0.268330D+00 -0.571331 -1.315537 Vib (V=0) 0.463531D+01 0.666079 1.533703 Vib (V=0) 1 0.210480D+01 0.323212 0.744223 Vib (V=0) 2 0.152205D+01 0.182429 0.420058 Vib (V=0) 3 0.113819D+01 0.056215 0.129440 Vib (V=0) 4 0.111714D+01 0.048109 0.110776 Vib (V=0) 5 0.106745D+01 0.028348 0.065274 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.781070D+07 6.892690 15.871006 Rotational 0.705877D+04 3.848729 8.862026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000142525 0.000044201 -0.000065369 2 1 0.000009926 -0.000004689 0.000029783 3 7 -0.000016626 -0.000015799 0.000007878 4 1 -0.000029936 0.000002870 0.000002551 5 1 -0.000011638 -0.000006349 0.000011374 6 1 0.000001404 -0.000006704 -0.000000520 7 1 -0.000033546 0.000057979 0.000009185 8 1 -0.000062111 -0.000071509 0.000005119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142525 RMS 0.000042312 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087897 RMS 0.000031948 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08997 0.00036 0.00335 0.00932 0.02235 Eigenvalues --- 0.02389 0.02984 0.06853 0.08311 0.08797 Eigenvalues --- 0.09135 0.12253 0.13426 0.24086 0.41221 Eigenvalues --- 0.46401 0.46818 0.47934 Eigenvectors required to have negative eigenvalues: R3 R2 A10 R7 A1 1 -0.60884 0.55918 -0.49679 0.20077 -0.08869 A2 D7 A4 A3 A5 1 0.07830 -0.06476 0.06170 -0.04792 -0.04323 Angle between quadratic step and forces= 93.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111619 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95399 0.00003 0.00000 0.00005 0.00005 1.95404 R2 3.61543 -0.00006 0.00000 0.00126 0.00126 3.61670 R3 2.68537 0.00008 0.00000 -0.00082 -0.00082 2.68455 R4 1.91903 -0.00001 0.00000 -0.00007 -0.00007 1.91895 R5 1.91289 -0.00001 0.00000 -0.00004 -0.00004 1.91284 R6 1.91829 0.00001 0.00000 0.00001 0.00001 1.91830 R7 1.57225 -0.00003 0.00000 0.00012 0.00012 1.57237 A1 1.58151 -0.00002 0.00000 -0.00059 -0.00059 1.58092 A2 1.58210 0.00001 0.00000 0.00016 0.00016 1.58227 A3 2.74263 0.00005 0.00000 0.00013 0.00013 2.74276 A4 2.04431 -0.00004 0.00000 -0.00128 -0.00128 2.04303 A5 1.69125 -0.00001 0.00000 -0.00030 -0.00030 1.69095 A6 1.97998 0.00001 0.00000 0.00120 0.00120 1.98117 A7 1.90753 0.00002 0.00000 0.00013 0.00012 1.90766 A8 1.91931 0.00002 0.00000 0.00017 0.00017 1.91947 A9 1.90433 0.00000 0.00000 0.00008 0.00008 1.90440 A10 1.64542 0.00009 0.00000 -0.00057 -0.00057 1.64485 D1 -1.06262 0.00000 0.00000 -0.00318 -0.00318 -1.06580 D2 -3.08455 0.00000 0.00000 -0.00265 -0.00265 -3.08720 D3 1.20326 0.00000 0.00000 -0.00297 -0.00297 1.20029 D4 0.56273 0.00000 0.00000 -0.00416 -0.00416 0.55857 D5 -1.45920 0.00000 0.00000 -0.00363 -0.00363 -1.46283 D6 2.82862 0.00000 0.00000 -0.00395 -0.00395 2.82467 D7 -1.37774 0.00001 0.00000 0.00016 0.00016 -1.37758 D8 -3.00297 0.00002 0.00000 0.00129 0.00129 -3.00169 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 18.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 21:43:35 2019.