Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385495/Gau-115572.inp" -scrdir="/scratch/webmo-1704971/385495/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 115573. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=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; ------------------ CH5N3 C1 guanidine ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 N 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 Variables: B1 1.37413 B2 1.04272 B3 1.01563 B4 1.38248 B5 1.01358 B6 1.0332 B7 1.28178 B8 1.01668 A1 121.28134 A2 116.69242 A3 114.17096 A4 118.89212 A5 121.22924 A6 119.36581 A7 111.86923 D1 149.76588 D2 19.0479 D3 168.8531 D4 15.78805 D5 -160.82058 D6 -176.36936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3741 estimate D2E/DX2 ! ! R2 R(1,5) 1.3825 estimate D2E/DX2 ! ! R3 R(1,8) 1.2818 estimate D2E/DX2 ! ! R4 R(2,3) 1.0427 estimate D2E/DX2 ! ! R5 R(2,4) 1.0156 estimate D2E/DX2 ! ! R6 R(5,6) 1.0136 estimate D2E/DX2 ! ! R7 R(5,7) 1.0332 estimate D2E/DX2 ! ! R8 R(8,9) 1.0167 estimate D2E/DX2 ! ! A1 A(2,1,5) 114.171 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.3658 estimate D2E/DX2 ! ! A3 A(5,1,8) 126.4631 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.2813 estimate D2E/DX2 ! ! A5 A(1,2,4) 116.6924 estimate D2E/DX2 ! ! A6 A(3,2,4) 115.2422 estimate D2E/DX2 ! ! A7 A(1,5,6) 118.8921 estimate D2E/DX2 ! ! A8 A(1,5,7) 121.2292 estimate D2E/DX2 ! ! A9 A(6,5,7) 114.6422 estimate D2E/DX2 ! ! A10 A(1,8,9) 111.8692 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 19.0479 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 168.8138 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -160.8206 estimate D2E/DX2 ! ! D4 D(8,1,2,4) -11.0547 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 168.8531 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 15.7881 estimate D2E/DX2 ! ! D7 D(8,1,5,6) -11.2894 estimate D2E/DX2 ! ! D8 D(8,1,5,7) -164.3545 estimate D2E/DX2 ! ! D9 D(2,1,8,9) -176.3694 estimate D2E/DX2 ! ! D10 D(5,1,8,9) 3.7798 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.374132 3 1 0 0.891137 0.000000 1.915554 4 1 0 -0.783965 0.456904 1.830352 5 7 0 1.192213 -0.411627 -0.566070 6 1 0 1.221559 -0.603258 -1.560941 7 1 0 1.904766 -0.911950 -0.009782 8 7 0 -1.055079 0.366992 -0.628566 9 1 0 -0.950304 0.267290 -1.634901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374132 0.000000 3 H 2.112693 1.042719 0.000000 4 H 2.042927 1.015627 1.738386 0.000000 5 N 1.382477 2.314129 2.533484 3.225285 0.000000 6 H 2.071874 3.235858 3.543884 4.080066 1.013584 7 H 2.111844 2.524877 2.359241 3.533996 1.033205 8 N 1.281784 2.293180 3.224126 2.475453 2.379175 9 H 1.909823 3.166828 4.008501 3.474421 2.488716 6 7 8 9 6 H 0.000000 7 H 1.722834 0.000000 8 N 2.644577 3.283180 0.000000 9 H 2.341007 3.490422 1.016675 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 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 6 0 0.017548 0.119603 -0.000429 2 7 0 -1.277802 -0.335633 -0.055799 3 1 0 -1.522665 -1.307971 0.230318 4 1 0 -2.010140 0.354176 0.083281 5 7 0 0.968271 -0.882885 0.048436 6 1 0 1.943656 -0.639528 -0.080997 7 1 0 0.731399 -1.858206 -0.196826 8 7 0 0.240541 1.381832 0.004383 9 1 0 1.235388 1.590708 -0.012337 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6227406 10.2072596 5.2235786 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.8208682270 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 138 RedAO= T EigKep= 5.80D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61555436. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.445474387 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (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) (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) (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) (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 -- -14.33544 -14.32728 -14.25567 -10.27035 -0.97694 Alpha occ. eigenvalues -- -0.87473 -0.83843 -0.61659 -0.55241 -0.53520 Alpha occ. eigenvalues -- -0.47104 -0.44839 -0.40513 -0.27658 -0.26534 Alpha occ. eigenvalues -- -0.23014 Alpha virt. eigenvalues -- -0.01351 0.01646 0.03363 0.04349 0.07126 Alpha virt. eigenvalues -- 0.07858 0.07949 0.10755 0.12166 0.13008 Alpha virt. eigenvalues -- 0.13828 0.13905 0.17420 0.18035 0.19037 Alpha virt. eigenvalues -- 0.20984 0.21934 0.22429 0.23590 0.23951 Alpha virt. eigenvalues -- 0.26136 0.27579 0.31000 0.37397 0.44011 Alpha virt. eigenvalues -- 0.49647 0.52917 0.55943 0.56768 0.60253 Alpha virt. eigenvalues -- 0.60974 0.63070 0.64660 0.66482 0.68658 Alpha virt. eigenvalues -- 0.70618 0.74656 0.75616 0.77068 0.77387 Alpha virt. eigenvalues -- 0.79362 0.82516 0.87440 0.89773 0.90379 Alpha virt. eigenvalues -- 1.00930 1.03111 1.07164 1.08762 1.12035 Alpha virt. eigenvalues -- 1.15393 1.18679 1.22960 1.34322 1.38466 Alpha virt. eigenvalues -- 1.41108 1.43619 1.49182 1.52334 1.55732 Alpha virt. eigenvalues -- 1.58403 1.65255 1.70430 1.75779 1.76871 Alpha virt. eigenvalues -- 1.81234 1.83971 1.86734 1.92364 1.96271 Alpha virt. eigenvalues -- 2.02317 2.08161 2.11455 2.14575 2.20345 Alpha virt. eigenvalues -- 2.23395 2.53595 2.57060 2.57675 2.59677 Alpha virt. eigenvalues -- 2.66942 2.71900 2.75857 2.77135 2.82697 Alpha virt. eigenvalues -- 2.88907 3.24420 3.31197 3.33755 3.43516 Alpha virt. eigenvalues -- 3.48323 3.51490 3.52475 3.63136 3.86869 Alpha virt. eigenvalues -- 3.90835 3.95539 4.37169 4.65051 4.69422 Alpha virt. eigenvalues -- 4.80876 4.87232 4.89005 4.91045 4.94858 Alpha virt. eigenvalues -- 4.97219 4.99090 5.02507 5.03659 5.08160 Alpha virt. eigenvalues -- 5.10243 5.14082 5.19062 5.30947 5.39918 Alpha virt. eigenvalues -- 5.41604 5.52496 5.68105 23.95139 35.53604 Alpha virt. eigenvalues -- 35.65171 35.75489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.405999 0.399744 -0.027533 -0.018222 0.312943 -0.011631 2 N 0.399744 6.622372 0.353066 0.361191 -0.139870 0.012541 3 H -0.027533 0.353066 0.473308 -0.024497 0.005463 0.000053 4 H -0.018222 0.361191 -0.024497 0.414619 0.012286 -0.000623 5 N 0.312943 -0.139870 0.005463 0.012286 6.657857 0.359920 6 H -0.011631 0.012541 0.000053 -0.000623 0.359920 0.443137 7 H -0.014566 0.007705 -0.001367 -0.000266 0.333877 -0.025823 8 N 0.569534 -0.199814 0.008582 0.017055 -0.038274 -0.004119 9 H 0.017923 0.026478 -0.001136 -0.001271 -0.043240 0.009288 7 8 9 1 C -0.014566 0.569534 0.017923 2 N 0.007705 -0.199814 0.026478 3 H -0.001367 0.008582 -0.001136 4 H -0.000266 0.017055 -0.001271 5 N 0.333877 -0.038274 -0.043240 6 H -0.025823 -0.004119 0.009288 7 H 0.482776 0.002120 0.002183 8 N 0.002120 6.928233 0.231301 9 H 0.002183 0.231301 0.589691 Mulliken charges: 1 1 C 0.365809 2 N -0.443414 3 H 0.214059 4 H 0.239727 5 N -0.460962 6 H 0.217256 7 H 0.213362 8 N -0.514619 9 H 0.168782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.365809 2 N 0.010372 5 N -0.030344 8 N -0.345837 Electronic spatial extent (au): = 262.5937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6279 Y= -3.6413 Z= 0.0418 Tot= 3.6953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1766 YY= -25.6083 ZZ= -28.6253 XY= 1.3814 XZ= -2.0050 YZ= 0.2936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6268 YY= -1.8049 ZZ= -4.8219 XY= 1.3814 XZ= -2.0050 YZ= 0.2936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9965 YYY= -21.7697 ZZZ= 0.0444 XYY= 2.1520 XXY= -0.0364 XXZ= 1.1611 XZZ= 0.2655 YZZ= -0.8670 YYZ= -0.9275 XYZ= 1.9309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.0625 YYYY= -157.0898 ZZZZ= -33.5260 XXXY= -1.8751 XXXZ= -6.4544 YYYX= 8.0778 YYYZ= 1.7632 ZZZX= -1.8451 ZZZY= 0.2686 XXYY= -41.6108 XXZZ= -36.1013 YYZZ= -35.9962 XXYZ= -0.3544 YYXZ= -3.1603 ZZXY= 0.6567 N-N= 1.238208682270D+02 E-N=-7.273907678660D+02 KE= 2.045310671782D+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 6 -0.003382133 0.001104071 -0.003096045 2 7 0.019103275 -0.002003742 0.027417753 3 1 -0.023977846 0.002424746 -0.018041005 4 1 0.005430824 -0.002529442 -0.006466620 5 7 0.022454770 -0.009099950 0.002789646 6 1 -0.002879194 0.001131325 0.007381003 7 1 -0.017479216 0.008787976 -0.010156898 8 7 0.000811468 0.000481890 -0.000092411 9 1 -0.000081947 -0.000296873 0.000264578 ------------------------------------------------------------------- Cartesian Forces: Max 0.027417753 RMS 0.011009701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029859958 RMS 0.007525044 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01924 0.02034 0.02267 0.02632 0.02966 Eigenvalues --- 0.03256 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25000 0.25000 0.40902 0.42296 Eigenvalues --- 0.44873 0.45043 0.45378 0.48652 0.50191 Eigenvalues --- 0.72517 RFO step: Lambda=-4.93603555D-03 EMin= 1.92357319D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03629245 RMS(Int)= 0.00220372 Iteration 2 RMS(Cart)= 0.00180310 RMS(Int)= 0.00121917 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00121917 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59673 0.00291 0.00000 0.00574 0.00574 2.60247 R2 2.61250 0.00156 0.00000 0.00317 0.00317 2.61567 R3 2.42222 -0.00063 0.00000 -0.00087 -0.00087 2.42135 R4 1.97045 -0.02986 0.00000 -0.07213 -0.07213 1.89832 R5 1.91926 -0.00823 0.00000 -0.01808 -0.01808 1.90117 R6 1.91540 -0.00754 0.00000 -0.01644 -0.01644 1.89895 R7 1.95247 -0.02178 0.00000 -0.05090 -0.05090 1.90158 R8 1.92124 -0.00024 0.00000 -0.00053 -0.00053 1.92071 A1 1.99266 -0.00126 0.00000 -0.00493 -0.00493 1.98773 A2 2.08333 0.00087 0.00000 0.00341 0.00341 2.08674 A3 2.20720 0.00038 0.00000 0.00151 0.00151 2.20870 A4 2.11676 -0.00289 0.00000 -0.03072 -0.03306 2.08370 A5 2.03667 -0.00294 0.00000 -0.03125 -0.03364 2.00303 A6 2.01136 0.00341 0.00000 0.00546 0.00253 2.01389 A7 2.07506 -0.00220 0.00000 -0.02556 -0.02787 2.04719 A8 2.11585 -0.00252 0.00000 -0.02744 -0.02972 2.08612 A9 2.00088 0.00288 0.00000 0.00397 0.00125 2.00213 A10 1.95249 -0.00012 0.00000 -0.00072 -0.00072 1.95176 D1 0.33245 0.00274 0.00000 0.08720 0.08643 0.41888 D2 2.94636 -0.00123 0.00000 -0.02733 -0.02657 2.91979 D3 -2.80685 0.00280 0.00000 0.08949 0.08872 -2.71812 D4 -0.19294 -0.00116 0.00000 -0.02504 -0.02428 -0.21722 D5 2.94704 -0.00128 0.00000 -0.03606 -0.03542 2.91162 D6 0.27555 0.00239 0.00000 0.08147 0.08083 0.35638 D7 -0.19704 -0.00135 0.00000 -0.03854 -0.03790 -0.23494 D8 -2.86853 0.00232 0.00000 0.07899 0.07835 -2.79018 D9 -3.07823 0.00025 0.00000 0.00632 0.00632 -3.07191 D10 0.06597 0.00032 0.00000 0.00893 0.00893 0.07491 Item Value Threshold Converged? Maximum Force 0.029860 0.000450 NO RMS Force 0.007525 0.000300 NO Maximum Displacement 0.096543 0.001800 NO RMS Displacement 0.036386 0.001200 NO Predicted change in Energy=-2.538945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009112 -0.004643 0.007566 2 7 0 0.007923 -0.027385 1.384548 3 1 0 0.878486 0.051088 1.879602 4 1 0 -0.775263 0.436489 1.813026 5 7 0 1.211033 -0.393143 -0.558418 6 1 0 1.213627 -0.591906 -1.543444 7 1 0 1.860446 -0.939119 -0.017348 8 7 0 -1.046770 0.360928 -0.619543 9 1 0 -0.938267 0.272042 -1.626212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377170 0.000000 3 H 2.064809 1.004548 0.000000 4 H 2.017306 1.006058 1.699368 0.000000 5 N 1.384155 2.314383 2.500374 3.202719 0.000000 6 H 2.049724 3.216449 3.499000 4.034745 1.004883 7 H 2.073959 2.495679 2.354395 3.491351 1.006272 8 N 1.281326 2.297726 3.169911 2.448839 2.381184 9 H 1.908746 3.170112 3.954762 3.447023 2.490411 6 7 8 9 6 H 0.000000 7 H 1.693487 0.000000 8 N 2.621237 3.241091 0.000000 9 H 2.320324 3.447920 1.016394 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 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 6 0 0.016947 0.117813 -0.000904 2 7 0 -1.279347 -0.342658 -0.065597 3 1 0 -1.495640 -1.257709 0.287980 4 1 0 -1.983856 0.358130 0.091611 5 7 0 0.966547 -0.887449 0.059040 6 1 0 1.924416 -0.626386 -0.096270 7 1 0 0.727588 -1.814485 -0.250938 8 7 0 0.240079 1.379550 0.004294 9 1 0 1.234860 1.587472 -0.011116 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6493286 10.2471841 5.2497235 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.2741338132 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 138 RedAO= T EigKep= 5.91D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385495/Gau-115573.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000131 -0.000387 0.000043 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61555436. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.448435227 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0038 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 6 -0.004698614 0.001320120 -0.003625258 2 7 -0.000622049 -0.004933785 0.004547254 3 1 0.002253662 0.002554135 -0.000225827 4 1 -0.001180266 0.001086093 -0.000607652 5 7 0.005352069 0.003222133 -0.000909734 6 1 -0.001152152 -0.000725793 -0.000857525 7 1 -0.001029603 -0.002548668 0.001084460 8 7 0.001250576 0.000414415 0.000761072 9 1 -0.000173624 -0.000388651 -0.000166790 ------------------------------------------------------------------- Cartesian Forces: Max 0.005352069 RMS 0.002362235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003734052 RMS 0.001559079 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.96D-03 DEPred=-2.54D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3276D-01 Trust test= 1.17D+00 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01789 0.01972 0.02268 0.02572 0.03253 Eigenvalues --- 0.03361 0.15286 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.24925 0.25001 0.41758 0.44332 Eigenvalues --- 0.44874 0.45249 0.46994 0.49442 0.55927 Eigenvalues --- 0.72573 RFO step: Lambda=-8.95378526D-04 EMin= 1.78864952D-02 Quartic linear search produced a step of 0.16863. Iteration 1 RMS(Cart)= 0.03760424 RMS(Int)= 0.00262853 Iteration 2 RMS(Cart)= 0.00205625 RMS(Int)= 0.00139796 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00139796 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00139796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60247 0.00373 0.00097 0.00866 0.00963 2.61210 R2 2.61567 0.00305 0.00053 0.00727 0.00780 2.62347 R3 2.42135 -0.00117 -0.00015 -0.00188 -0.00202 2.41933 R4 1.89832 0.00204 -0.01216 0.00477 -0.00740 1.89092 R5 1.90117 0.00116 -0.00305 0.00271 -0.00034 1.90083 R6 1.89895 0.00098 -0.00277 0.00225 -0.00052 1.89844 R7 1.90158 0.00130 -0.00858 0.00284 -0.00574 1.89583 R8 1.92071 0.00018 -0.00009 0.00046 0.00037 1.92107 A1 1.98773 -0.00110 -0.00083 -0.00510 -0.00593 1.98180 A2 2.08674 0.00047 0.00058 0.00218 0.00275 2.08949 A3 2.20870 0.00063 0.00025 0.00291 0.00317 2.21187 A4 2.08370 -0.00185 -0.00558 -0.02487 -0.03267 2.05102 A5 2.00303 -0.00139 -0.00567 -0.02178 -0.02974 1.97328 A6 2.01389 0.00115 0.00043 -0.00598 -0.00861 2.00528 A7 2.04719 -0.00103 -0.00470 -0.02046 -0.02792 2.01927 A8 2.08612 -0.00188 -0.00501 -0.02650 -0.03424 2.05189 A9 2.00213 0.00105 0.00021 -0.00775 -0.01108 1.99105 A10 1.95176 0.00010 -0.00012 0.00069 0.00057 1.95233 D1 0.41888 0.00220 0.01458 0.08139 0.09504 0.51392 D2 2.91979 -0.00059 -0.00448 -0.00200 -0.00555 2.91424 D3 -2.71812 0.00224 0.01496 0.08314 0.09718 -2.62095 D4 -0.21722 -0.00055 -0.00409 -0.00025 -0.00342 -0.22064 D5 2.91162 -0.00088 -0.00597 -0.01862 -0.02358 2.88804 D6 0.35638 0.00210 0.01363 0.08198 0.09460 0.45098 D7 -0.23494 -0.00093 -0.00639 -0.02052 -0.02590 -0.26083 D8 -2.79018 0.00206 0.01321 0.08007 0.09228 -2.69789 D9 -3.07191 0.00035 0.00107 0.01125 0.01231 -3.05959 D10 0.07491 0.00040 0.00151 0.01327 0.01478 0.08968 Item Value Threshold Converged? Maximum Force 0.003734 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.121544 0.001800 NO RMS Displacement 0.037949 0.001200 NO Predicted change in Energy=-5.804029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016377 -0.006300 0.011625 2 7 0 0.014220 -0.050812 1.393173 3 1 0 0.882244 0.115407 1.862399 4 1 0 -0.782287 0.408633 1.800947 5 7 0 1.229922 -0.374414 -0.553292 6 1 0 1.209431 -0.574123 -1.537637 7 1 0 1.821712 -0.987287 -0.023531 8 7 0 -1.039793 0.358451 -0.613285 9 1 0 -0.931498 0.274795 -1.620621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.382266 0.000000 3 H 2.046925 1.000634 0.000000 4 H 2.002924 1.005878 1.691278 0.000000 5 N 1.388283 2.317623 2.489251 3.194462 0.000000 6 H 2.036176 3.208120 3.484645 4.009849 1.004609 7 H 2.054946 2.480133 2.378080 3.472480 1.003232 8 N 1.280255 2.303110 3.143615 2.428444 2.385854 9 H 1.908326 3.175430 3.930203 3.427433 2.496477 6 7 8 9 6 H 0.000000 7 H 1.684669 0.000000 8 N 2.604445 3.216680 0.000000 9 H 2.304588 3.423990 1.016588 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 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 6 0 0.017258 0.117822 -0.000725 2 7 0 -1.281295 -0.350101 -0.074670 3 1 0 -1.481646 -1.228485 0.360726 4 1 0 -1.968265 0.367397 0.083632 5 7 0 0.967498 -0.891843 0.069628 6 1 0 1.916153 -0.609996 -0.103155 7 1 0 0.727468 -1.783416 -0.322747 8 7 0 0.238113 1.378870 0.005142 9 1 0 1.232529 1.589089 -0.014806 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6286599 10.2348878 5.2544482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.2582477922 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 138 RedAO= T EigKep= 5.95D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385495/Gau-115573.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000049 -0.000266 -0.000520 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61555436. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.449355280 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0037 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 6 -0.004238518 0.001112903 -0.002737271 2 7 -0.003830274 -0.005287311 -0.001524822 3 1 0.005785362 0.003283479 0.003033448 4 1 -0.001670547 0.001389136 0.001230772 5 7 0.000793810 0.005510511 -0.000881914 6 1 0.000015052 -0.001095620 -0.002198952 7 1 0.001915518 -0.004821476 0.002328154 8 7 0.001453162 0.000362714 0.000968428 9 1 -0.000223566 -0.000454336 -0.000217843 ------------------------------------------------------------------- Cartesian Forces: Max 0.005785362 RMS 0.002755247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006986364 RMS 0.002084043 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.20D-04 DEPred=-5.80D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 8.4853D-01 6.1467D-01 Trust test= 1.59D+00 RLast= 2.05D-01 DXMaxT set to 6.15D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00691 0.01964 0.02270 0.02553 0.03284 Eigenvalues --- 0.03954 0.15523 0.16000 0.16000 0.16000 Eigenvalues --- 0.16586 0.24819 0.25003 0.41764 0.44656 Eigenvalues --- 0.44873 0.45258 0.47250 0.49610 0.71759 Eigenvalues --- 0.77185 RFO step: Lambda=-4.67461601D-04 EMin= 6.91281040D-03 Quartic linear search produced a step of 0.96637. Iteration 1 RMS(Cart)= 0.05822429 RMS(Int)= 0.00618629 Iteration 2 RMS(Cart)= 0.00464037 RMS(Int)= 0.00342962 Iteration 3 RMS(Cart)= 0.00002059 RMS(Int)= 0.00342955 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00342955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61210 0.00276 0.00931 0.00677 0.01608 2.62818 R2 2.62347 0.00280 0.00754 0.00730 0.01483 2.63831 R3 2.41933 -0.00141 -0.00196 -0.00268 -0.00463 2.41470 R4 1.89092 0.00699 -0.00715 0.01358 0.00644 1.89736 R5 1.90083 0.00246 -0.00033 0.00475 0.00442 1.90526 R6 1.89844 0.00237 -0.00050 0.00486 0.00436 1.90279 R7 1.89583 0.00530 -0.00555 0.01063 0.00508 1.90091 R8 1.92107 0.00023 0.00036 0.00058 0.00093 1.92201 A1 1.98180 -0.00099 -0.00573 -0.00538 -0.01111 1.97069 A2 2.08949 0.00032 0.00266 0.00186 0.00452 2.09401 A3 2.21187 0.00066 0.00306 0.00351 0.00657 2.21843 A4 2.05102 -0.00100 -0.03157 -0.01389 -0.05012 2.00090 A5 1.97328 0.00012 -0.02874 -0.00383 -0.03742 1.93587 A6 2.00528 -0.00047 -0.00832 -0.01333 -0.02911 1.97617 A7 2.01927 0.00012 -0.02698 -0.00475 -0.03788 1.98140 A8 2.05189 -0.00120 -0.03309 -0.01617 -0.05535 1.99654 A9 1.99105 -0.00031 -0.01071 -0.01226 -0.03222 1.95883 A10 1.95233 0.00016 0.00055 0.00122 0.00176 1.95409 D1 0.51392 0.00163 0.09185 0.05043 0.13963 0.65356 D2 2.91424 -0.00020 -0.00537 0.00709 0.00438 2.91862 D3 -2.62095 0.00166 0.09391 0.05174 0.14299 -2.47796 D4 -0.22064 -0.00017 -0.00330 0.00840 0.00774 -0.21290 D5 2.88804 -0.00042 -0.02279 0.00139 -0.01823 2.86981 D6 0.45098 0.00160 0.09142 0.05149 0.13974 0.59072 D7 -0.26083 -0.00045 -0.02503 -0.00004 -0.02189 -0.28273 D8 -2.69789 0.00156 0.08918 0.05006 0.13608 -2.56182 D9 -3.05959 0.00042 0.01190 0.01485 0.02673 -3.03286 D10 0.08968 0.00046 0.01428 0.01638 0.03068 0.12037 Item Value Threshold Converged? Maximum Force 0.006986 0.000450 NO RMS Force 0.002084 0.000300 NO Maximum Displacement 0.190404 0.001800 NO RMS Displacement 0.058827 0.001200 NO Predicted change in Energy=-8.356754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027848 -0.007311 0.017022 2 7 0 0.026327 -0.081536 1.405813 3 1 0 0.880314 0.216164 1.841906 4 1 0 -0.792467 0.364642 1.789225 5 7 0 1.259002 -0.351295 -0.544334 6 1 0 1.211034 -0.542996 -1.531668 7 1 0 1.759866 -1.064524 -0.042027 8 7 0 -1.027316 0.358443 -0.603972 9 1 0 -0.924280 0.272762 -1.612187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.390773 0.000000 3 H 2.026534 1.004040 0.000000 4 H 1.987955 1.008218 1.680183 0.000000 5 N 1.396133 2.322785 2.481846 3.188509 0.000000 6 H 2.021219 3.200823 3.473716 3.983233 1.006915 7 H 2.030042 2.463263 2.441921 3.451145 1.005918 8 N 1.277803 2.311489 3.105095 2.404700 2.394689 9 H 1.907698 3.183944 3.897502 3.405205 2.509278 6 7 8 9 6 H 0.000000 7 H 1.670999 0.000000 8 N 2.585232 3.179465 0.000000 9 H 2.287249 3.385021 1.017082 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 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 6 0 0.017097 0.118921 -0.000192 2 7 0 -1.280788 -0.373298 -0.086591 3 1 0 -1.456267 -1.191015 0.468965 4 1 0 -1.955024 0.361229 0.063012 5 7 0 0.977092 -0.891313 0.083604 6 1 0 1.913823 -0.572011 -0.102027 7 1 0 0.749674 -1.724349 -0.432346 8 7 0 0.222458 1.380091 0.007536 9 1 0 1.213881 1.604259 -0.028305 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5844260 10.1899381 5.2554516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.0841123910 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 138 RedAO= T EigKep= 5.93D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385495/Gau-115573.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 0.000072 -0.000259 -0.005302 Ang= 0.61 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61555436. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.450100146 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0037 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 6 -0.002621180 0.000806057 -0.000994563 2 7 -0.002769514 -0.002313453 -0.004741705 3 1 0.004619825 0.002427719 0.003603469 4 1 -0.001413651 0.000557006 0.002132367 5 7 -0.002675976 0.003040459 0.000090259 6 1 0.001107870 -0.000355237 -0.002333303 7 1 0.002912757 -0.003964653 0.001776909 8 7 0.000917773 -0.000131565 0.000629853 9 1 -0.000077905 -0.000066334 -0.000163287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004741705 RMS 0.002301026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006214369 RMS 0.001822670 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -7.45D-04 DEPred=-8.36D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 1.0338D+00 9.0809D-01 Trust test= 8.91D-01 RLast= 3.03D-01 DXMaxT set to 9.08D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01018 0.01968 0.02274 0.03089 0.03429 Eigenvalues --- 0.04927 0.15631 0.16000 0.16000 0.16000 Eigenvalues --- 0.17163 0.24793 0.25003 0.41769 0.44625 Eigenvalues --- 0.44873 0.45257 0.46804 0.49557 0.71780 Eigenvalues --- 0.75298 RFO step: Lambda=-2.01180510D-04 EMin= 1.01782115D-02 Quartic linear search produced a step of 0.04316. Iteration 1 RMS(Cart)= 0.01412745 RMS(Int)= 0.00017511 Iteration 2 RMS(Cart)= 0.00014763 RMS(Int)= 0.00009808 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62818 0.00096 0.00069 0.00260 0.00330 2.63148 R2 2.63831 0.00169 0.00064 0.00355 0.00419 2.64250 R3 2.41470 -0.00098 -0.00020 -0.00121 -0.00141 2.41329 R4 1.89736 0.00621 0.00028 0.00692 0.00720 1.90456 R5 1.90526 0.00221 0.00019 0.00281 0.00300 1.90825 R6 1.90279 0.00230 0.00019 0.00301 0.00320 1.90600 R7 1.90091 0.00515 0.00022 0.00600 0.00622 1.90713 R8 1.92201 0.00016 0.00004 0.00027 0.00031 1.92232 A1 1.97069 -0.00090 -0.00048 -0.00378 -0.00426 1.96643 A2 2.09401 0.00039 0.00020 0.00184 0.00203 2.09604 A3 2.21843 0.00051 0.00028 0.00193 0.00221 2.22065 A4 2.00090 0.00093 -0.00216 0.00332 0.00102 2.00192 A5 1.93587 0.00175 -0.00161 0.00683 0.00508 1.94095 A6 1.97617 -0.00143 -0.00126 -0.00481 -0.00628 1.96989 A7 1.98140 0.00152 -0.00163 0.00700 0.00519 1.98658 A8 1.99654 0.00075 -0.00239 0.00331 0.00074 1.99728 A9 1.95883 -0.00110 -0.00139 -0.00246 -0.00412 1.95472 A10 1.95409 0.00013 0.00008 0.00063 0.00071 1.95480 D1 0.65356 0.00019 0.00603 0.01854 0.02450 0.67805 D2 2.91862 0.00060 0.00019 0.02094 0.02120 2.93982 D3 -2.47796 0.00022 0.00617 0.02006 0.02616 -2.45180 D4 -0.21290 0.00063 0.00033 0.02245 0.02286 -0.19004 D5 2.86981 0.00067 -0.00079 0.02153 0.02083 2.89064 D6 0.59072 0.00008 0.00603 0.01515 0.02109 0.61181 D7 -0.28273 0.00063 -0.00095 0.01988 0.01902 -0.26371 D8 -2.56182 0.00004 0.00587 0.01350 0.01928 -2.54254 D9 -3.03286 0.00005 0.00115 0.00050 0.00165 -3.03121 D10 0.12037 0.00010 0.00132 0.00229 0.00362 0.12398 Item Value Threshold Converged? Maximum Force 0.006214 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.043944 0.001800 NO RMS Displacement 0.014128 0.001200 NO Predicted change in Energy=-1.047702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027062 -0.006956 0.016300 2 7 0 0.029329 -0.079038 1.406949 3 1 0 0.879914 0.239419 1.843811 4 1 0 -0.796862 0.351580 1.796412 5 7 0 1.260077 -0.355888 -0.543431 6 1 0 1.221546 -0.533075 -1.535608 7 1 0 1.752153 -1.084616 -0.048135 8 7 0 -1.026698 0.361230 -0.604108 9 1 0 -0.926194 0.271696 -1.612411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.392518 0.000000 3 H 2.031711 1.007848 0.000000 4 H 1.994041 1.009805 1.681191 0.000000 5 N 1.398349 2.322794 2.489546 3.194742 0.000000 6 H 2.027809 3.207206 3.483378 3.994864 1.008610 7 H 2.035052 2.469124 2.468466 3.458683 1.009208 8 N 1.277058 2.313738 3.105208 2.411518 2.397349 9 H 1.907628 3.186311 3.899813 3.412211 2.513238 6 7 8 9 6 H 0.000000 7 H 1.672817 0.000000 8 N 2.592695 3.181444 0.000000 9 H 2.294851 3.385275 1.017247 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 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 6 0 0.016763 0.120778 -0.000680 2 7 0 -1.278730 -0.382815 -0.085529 3 1 0 -1.454693 -1.191644 0.489439 4 1 0 -1.963826 0.347566 0.044445 5 7 0 0.982413 -0.887185 0.082434 6 1 0 1.923311 -0.564762 -0.085046 7 1 0 0.766734 -1.716888 -0.450084 8 7 0 0.214032 1.382476 0.008222 9 1 0 1.203887 1.613724 -0.030557 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5601633 10.1662817 5.2460505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.9394278455 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 138 RedAO= T EigKep= 5.93D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385495/Gau-115573.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 0.000107 0.000210 -0.003058 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61555436. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.450250693 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0038 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 6 -0.000694910 0.000508152 -0.000057611 2 7 -0.001273106 -0.001112902 -0.003035667 3 1 0.002112023 0.001185019 0.001648692 4 1 -0.000503381 0.000131287 0.000871798 5 7 -0.001946272 0.001166207 0.000370866 6 1 0.000526823 0.000099201 -0.000873370 7 1 0.001244864 -0.001734896 0.000780336 8 7 0.000608140 -0.000016417 0.000328387 9 1 -0.000074181 -0.000225652 -0.000033431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035667 RMS 0.001129937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002871611 RMS 0.000814889 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.51D-04 DEPred=-1.05D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 1.5272D+00 1.9357D-01 Trust test= 1.44D+00 RLast= 6.45D-02 DXMaxT set to 9.08D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00862 0.01976 0.02291 0.02842 0.03312 Eigenvalues --- 0.04903 0.15549 0.15985 0.16000 0.16004 Eigenvalues --- 0.16243 0.23944 0.25005 0.41782 0.44769 Eigenvalues --- 0.44872 0.45281 0.48975 0.50438 0.57845 Eigenvalues --- 0.72200 RFO step: Lambda=-3.07518807D-05 EMin= 8.62182336D-03 Quartic linear search produced a step of 0.85839. Iteration 1 RMS(Cart)= 0.01648504 RMS(Int)= 0.00021282 Iteration 2 RMS(Cart)= 0.00022332 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63148 -0.00052 0.00283 -0.00317 -0.00034 2.63113 R2 2.64250 -0.00015 0.00359 -0.00302 0.00058 2.64307 R3 2.41329 -0.00065 -0.00121 -0.00068 -0.00188 2.41141 R4 1.90456 0.00287 0.00618 0.00113 0.00731 1.91187 R5 1.90825 0.00080 0.00257 -0.00045 0.00213 1.91038 R6 1.90600 0.00082 0.00275 -0.00053 0.00222 1.90821 R7 1.90713 0.00224 0.00534 0.00035 0.00569 1.91281 R8 1.92232 0.00005 0.00027 -0.00008 0.00019 1.92251 A1 1.96643 -0.00066 -0.00366 -0.00229 -0.00596 1.96047 A2 2.09604 0.00035 0.00174 0.00151 0.00325 2.09929 A3 2.22065 0.00031 0.00190 0.00086 0.00275 2.22340 A4 2.00192 0.00042 0.00088 0.00024 0.00112 2.00305 A5 1.94095 0.00076 0.00436 0.00028 0.00464 1.94559 A6 1.96989 -0.00063 -0.00539 -0.00038 -0.00577 1.96412 A7 1.98658 0.00069 0.00445 0.00163 0.00607 1.99265 A8 1.99728 0.00034 0.00064 0.00126 0.00189 1.99916 A9 1.95472 -0.00040 -0.00353 0.00225 -0.00131 1.95341 A10 1.95480 -0.00001 0.00061 -0.00074 -0.00013 1.95467 D1 0.67805 0.00015 0.02103 0.00813 0.02916 0.70721 D2 2.93982 0.00033 0.01820 0.00807 0.02627 2.96609 D3 -2.45180 0.00008 0.02245 0.00177 0.02423 -2.42758 D4 -0.19004 0.00027 0.01962 0.00171 0.02134 -0.16870 D5 2.89064 0.00041 0.01788 0.00927 0.02716 2.91780 D6 0.61181 -0.00001 0.01810 0.00316 0.02126 0.63307 D7 -0.26371 0.00048 0.01633 0.01618 0.03252 -0.23119 D8 -2.54254 0.00007 0.01655 0.01007 0.02661 -2.51592 D9 -3.03121 0.00025 0.00142 0.01389 0.01532 -3.01589 D10 0.12398 0.00017 0.00310 0.00654 0.00964 0.13363 Item Value Threshold Converged? Maximum Force 0.002872 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.044477 0.001800 NO RMS Displacement 0.016494 0.001200 NO Predicted change in Energy=-5.600328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027425 -0.003033 0.015797 2 7 0 0.033461 -0.076165 1.406197 3 1 0 0.880153 0.262033 1.844722 4 1 0 -0.799744 0.337314 1.802161 5 7 0 1.259724 -0.361150 -0.540460 6 1 0 1.233643 -0.516399 -1.537896 7 1 0 1.739380 -1.108152 -0.054149 8 7 0 -1.024642 0.366688 -0.604521 9 1 0 -0.929072 0.263213 -1.612072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.392336 0.000000 3 H 2.035283 1.011717 0.000000 4 H 1.997784 1.010931 1.682121 0.000000 5 N 1.398653 2.318278 2.494299 3.196425 0.000000 6 H 2.032847 3.209662 3.488985 4.002433 1.009783 7 H 2.038865 2.471390 2.494271 3.461562 1.012216 8 N 1.276061 2.314884 3.104511 2.417346 2.398370 9 H 1.906759 3.186157 3.901631 3.417485 2.515752 6 7 8 9 6 H 0.000000 7 H 1.675544 0.000000 8 N 2.598246 3.180862 0.000000 9 H 2.300138 3.380592 1.017349 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 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 6 0 0.017130 0.122544 0.001370 2 7 0 -1.277624 -0.382231 -0.084736 3 1 0 -1.461775 -1.180248 0.509257 4 1 0 -1.967704 0.348598 0.023253 5 7 0 0.978217 -0.890529 0.080273 6 1 0 1.926279 -0.572953 -0.061091 7 1 0 0.768795 -1.712693 -0.471787 8 7 0 0.217200 1.382797 0.009425 9 1 0 1.207080 1.611777 -0.042588 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5404861 10.1762984 5.2472072 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.9002598770 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 138 RedAO= T EigKep= 5.90D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385495/Gau-115573.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000080 0.000253 0.001059 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=61555436. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.450309240 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0039 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 6 0.000764092 -0.000712438 0.000407335 2 7 0.000225224 0.000571475 -0.000094570 3 1 -0.000340478 -0.000139728 -0.000181602 4 1 0.000068611 -0.000128700 -0.000040847 5 7 -0.000291815 -0.000561402 0.000037184 6 1 0.000048493 0.000338273 0.000200616 7 1 -0.000210603 0.000395183 -0.000152523 8 7 -0.000249961 0.000243152 -0.000185927 9 1 -0.000013564 -0.000005814 0.000010335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764092 RMS 0.000320530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477928 RMS 0.000206721 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.85D-05 DEPred=-5.60D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.5272D+00 2.3462D-01 Trust test= 1.05D+00 RLast= 7.82D-02 DXMaxT set to 9.08D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00768 0.01949 0.02368 0.02498 0.03290 Eigenvalues --- 0.04862 0.15562 0.15982 0.16002 0.16003 Eigenvalues --- 0.16266 0.24638 0.25008 0.41774 0.44770 Eigenvalues --- 0.44873 0.45273 0.48551 0.49868 0.65070 Eigenvalues --- 0.72593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-9.69292978D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16585 -0.16585 Iteration 1 RMS(Cart)= 0.00356907 RMS(Int)= 0.00001943 Iteration 2 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63113 -0.00033 -0.00006 -0.00083 -0.00088 2.63025 R2 2.64307 -0.00048 0.00010 -0.00118 -0.00109 2.64199 R3 2.41141 0.00037 -0.00031 0.00074 0.00043 2.41184 R4 1.91187 -0.00041 0.00121 -0.00112 0.00009 1.91196 R5 1.91038 -0.00013 0.00035 -0.00035 0.00000 1.91038 R6 1.90821 -0.00025 0.00037 -0.00065 -0.00028 1.90794 R7 1.91281 -0.00046 0.00094 -0.00122 -0.00027 1.91254 R8 1.92251 -0.00001 0.00003 -0.00005 -0.00001 1.92250 A1 1.96047 0.00021 -0.00099 0.00153 0.00054 1.96101 A2 2.09929 -0.00011 0.00054 -0.00084 -0.00031 2.09899 A3 2.22340 -0.00010 0.00046 -0.00074 -0.00029 2.22311 A4 2.00305 0.00000 0.00019 0.00109 0.00127 2.00432 A5 1.94559 0.00004 0.00077 0.00091 0.00167 1.94727 A6 1.96412 0.00002 -0.00096 0.00132 0.00036 1.96448 A7 1.99265 0.00004 0.00101 0.00147 0.00246 1.99512 A8 1.99916 0.00002 0.00031 0.00184 0.00214 2.00130 A9 1.95341 0.00013 -0.00022 0.00269 0.00246 1.95587 A10 1.95467 0.00002 -0.00002 0.00012 0.00010 1.95477 D1 0.70721 -0.00007 0.00484 -0.00642 -0.00158 0.70563 D2 2.96609 -0.00001 0.00436 -0.00275 0.00161 2.96770 D3 -2.42758 0.00008 0.00402 0.00051 0.00453 -2.42305 D4 -0.16870 0.00014 0.00354 0.00418 0.00772 -0.16098 D5 2.91780 0.00030 0.00450 0.00957 0.01409 2.93189 D6 0.63307 0.00005 0.00353 0.00232 0.00584 0.63890 D7 -0.23119 0.00014 0.00539 0.00204 0.00744 -0.22375 D8 -2.51592 -0.00011 0.00441 -0.00522 -0.00081 -2.51673 D9 -3.01589 -0.00007 0.00254 -0.00524 -0.00270 -3.01859 D10 0.13363 0.00009 0.00160 0.00281 0.00441 0.13804 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.011139 0.001800 NO RMS Displacement 0.003568 0.001200 NO Predicted change in Energy=-4.853797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026765 -0.005911 0.016284 2 7 0 0.033501 -0.074360 1.406452 3 1 0 0.880076 0.264789 1.844580 4 1 0 -0.800192 0.337677 1.802892 5 7 0 1.258494 -0.364056 -0.539774 6 1 0 1.236849 -0.510504 -1.538498 7 1 0 1.738676 -1.112270 -0.056153 8 7 0 -1.024346 0.366910 -0.604266 9 1 0 -0.929496 0.262077 -1.611737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391868 0.000000 3 H 2.035702 1.011765 0.000000 4 H 1.998469 1.010932 1.682365 0.000000 5 N 1.398079 2.317828 2.494753 3.196670 0.000000 6 H 2.033781 3.211074 3.489066 4.004227 1.009636 7 H 2.039587 2.474690 2.499254 3.464714 1.012071 8 N 1.276289 2.314464 3.103884 2.417748 2.397880 9 H 1.907015 3.185909 3.901370 3.417912 2.515640 6 7 8 9 6 H 0.000000 7 H 1.676693 0.000000 8 N 2.599163 3.181618 0.000000 9 H 2.301151 3.380505 1.017342 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 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 6 0 0.016708 0.122185 -0.000942 2 7 0 -1.276407 -0.386063 -0.083614 3 1 0 -1.458361 -1.183841 0.511459 4 1 0 -1.969469 0.342336 0.021661 5 7 0 0.980719 -0.887198 0.079389 6 1 0 1.929384 -0.567308 -0.051263 7 1 0 0.777532 -1.710259 -0.473398 8 7 0 0.212681 1.383291 0.009911 9 1 0 1.201717 1.615745 -0.042610 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5453280 10.1752486 5.2480208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.9095057411 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 138 RedAO= T EigKep= 5.90D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385495/Gau-115573.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000019 0.000065 -0.001612 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=61555436. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.450314302 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0039 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 6 0.000630223 0.000307512 0.000176547 2 7 0.000277570 0.000173828 0.000312068 3 1 -0.000389586 -0.000202168 -0.000314489 4 1 0.000089372 -0.000127391 -0.000191278 5 7 -0.000047497 -0.000599122 0.000110550 6 1 -0.000069938 0.000192047 0.000209025 7 1 -0.000206857 0.000337294 -0.000154733 8 7 -0.000269148 0.000004976 -0.000158852 9 1 -0.000014139 -0.000086975 0.000011162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630223 RMS 0.000259978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529807 RMS 0.000182139 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -5.06D-06 DEPred=-4.85D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.5272D+00 6.1813D-02 Trust test= 1.04D+00 RLast= 2.06D-02 DXMaxT set to 9.08D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00625 0.01651 0.02211 0.03075 0.04145 Eigenvalues --- 0.04816 0.15633 0.15993 0.16000 0.16036 Eigenvalues --- 0.17352 0.24473 0.25019 0.41813 0.44781 Eigenvalues --- 0.44874 0.45227 0.47564 0.49809 0.65793 Eigenvalues --- 0.71940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-4.44406941D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09763 0.03436 -0.13199 Iteration 1 RMS(Cart)= 0.00233560 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63025 -0.00019 -0.00013 -0.00044 -0.00057 2.62968 R2 2.64199 -0.00033 -0.00003 -0.00081 -0.00084 2.64114 R3 2.41184 0.00028 -0.00021 0.00065 0.00044 2.41228 R4 1.91196 -0.00053 0.00097 -0.00134 -0.00037 1.91159 R5 1.91038 -0.00020 0.00028 -0.00044 -0.00016 1.91022 R6 1.90794 -0.00023 0.00027 -0.00058 -0.00031 1.90762 R7 1.91254 -0.00042 0.00072 -0.00112 -0.00039 1.91214 R8 1.92250 -0.00000 0.00002 -0.00002 0.00000 1.92250 A1 1.96101 0.00001 -0.00073 0.00090 0.00016 1.96117 A2 2.09899 0.00001 0.00040 -0.00042 -0.00002 2.09896 A3 2.22311 -0.00002 0.00033 -0.00044 -0.00011 2.22300 A4 2.00432 -0.00008 0.00027 0.00012 0.00039 2.00471 A5 1.94727 -0.00013 0.00078 -0.00031 0.00047 1.94773 A6 1.96448 0.00015 -0.00073 0.00143 0.00070 1.96518 A7 1.99512 -0.00012 0.00104 -0.00008 0.00095 1.99607 A8 2.00130 0.00002 0.00046 0.00095 0.00140 2.00270 A9 1.95587 0.00012 0.00007 0.00167 0.00172 1.95759 A10 1.95477 -0.00004 -0.00001 -0.00012 -0.00012 1.95465 D1 0.70563 0.00007 0.00369 -0.00107 0.00262 0.70825 D2 2.96770 0.00008 0.00362 0.00078 0.00441 2.97211 D3 -2.42305 -0.00005 0.00364 -0.00346 0.00018 -2.42287 D4 -0.16098 -0.00004 0.00357 -0.00161 0.00196 -0.15902 D5 2.93189 0.00001 0.00496 0.00094 0.00591 2.93779 D6 0.63890 -0.00006 0.00338 -0.00242 0.00095 0.63985 D7 -0.22375 0.00015 0.00502 0.00354 0.00857 -0.21518 D8 -2.51673 0.00007 0.00343 0.00018 0.00361 -2.51312 D9 -3.01859 0.00015 0.00176 0.00196 0.00372 -3.01487 D10 0.13804 0.00000 0.00170 -0.00083 0.00087 0.13891 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.006802 0.001800 NO RMS Displacement 0.002336 0.001200 NO Predicted change in Energy=-2.158978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027476 -0.004888 0.016568 2 7 0 0.033925 -0.073271 1.406437 3 1 0 0.879931 0.266139 1.845016 4 1 0 -0.800588 0.336769 1.803005 5 7 0 1.258008 -0.365563 -0.539380 6 1 0 1.238121 -0.506905 -1.538707 7 1 0 1.737174 -1.115157 -0.057325 8 7 0 -1.023813 0.367682 -0.604312 9 1 0 -0.929905 0.259543 -1.611524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391565 0.000000 3 H 2.035523 1.011571 0.000000 4 H 1.998443 1.010846 1.682527 0.000000 5 N 1.397631 2.317330 2.495463 3.196537 0.000000 6 H 2.033855 3.211231 3.489338 4.004392 1.009469 7 H 2.039908 2.475719 2.502348 3.465422 1.011863 8 N 1.276523 2.314382 3.103830 2.417842 2.397618 9 H 1.907141 3.185565 3.901694 3.417849 2.515395 6 7 8 9 6 H 0.000000 7 H 1.677354 0.000000 8 N 2.598912 3.181361 0.000000 9 H 2.300670 3.379149 1.017344 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 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 6 0 0.016616 0.121913 -0.000074 2 7 0 -1.276318 -0.385869 -0.083340 3 1 0 -1.459368 -1.182900 0.512068 4 1 0 -1.969500 0.342720 0.018968 5 7 0 0.980313 -0.887281 0.078593 6 1 0 1.929567 -0.567329 -0.046208 7 1 0 0.778715 -1.709583 -0.475523 8 7 0 0.212994 1.383200 0.009976 9 1 0 1.201965 1.615256 -0.045467 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5469862 10.1770113 5.2489404 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.9200105621 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 138 RedAO= T EigKep= 5.90D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385495/Gau-115573.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000044 0.000081 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=61555436. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.450316748 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0039 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 6 0.000209285 0.000053119 -0.000052326 2 7 0.000249478 0.000147199 0.000371834 3 1 -0.000271807 -0.000142949 -0.000231718 4 1 0.000059173 -0.000072579 -0.000174280 5 7 0.000126010 -0.000341054 0.000079245 6 1 -0.000081160 0.000105388 0.000145289 7 1 -0.000172561 0.000250003 -0.000103828 8 7 -0.000133453 0.000027919 -0.000042820 9 1 0.000015035 -0.000027046 0.000008603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371834 RMS 0.000167826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375610 RMS 0.000120460 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.45D-06 DEPred=-2.16D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.5272D+00 3.9732D-02 Trust test= 1.13D+00 RLast= 1.32D-02 DXMaxT set to 9.08D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00583 0.01705 0.02313 0.03085 0.04344 Eigenvalues --- 0.04806 0.15635 0.15983 0.15999 0.16065 Eigenvalues --- 0.16998 0.24666 0.25054 0.41795 0.44768 Eigenvalues --- 0.44872 0.44967 0.45949 0.50041 0.54300 Eigenvalues --- 0.72108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.43894873D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35104 -0.28078 -0.05120 -0.01906 Iteration 1 RMS(Cart)= 0.00143669 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62968 -0.00003 -0.00027 0.00009 -0.00018 2.62949 R2 2.64114 -0.00016 -0.00036 -0.00021 -0.00058 2.64057 R3 2.41228 0.00011 0.00015 0.00017 0.00032 2.41260 R4 1.91159 -0.00038 0.00002 -0.00068 -0.00067 1.91093 R5 1.91022 -0.00015 -0.00002 -0.00025 -0.00026 1.90996 R6 1.90762 -0.00016 -0.00009 -0.00027 -0.00036 1.90726 R7 1.91214 -0.00032 -0.00005 -0.00059 -0.00063 1.91151 R8 1.92250 -0.00000 0.00000 -0.00000 -0.00000 1.92250 A1 1.96117 -0.00003 -0.00002 0.00000 -0.00002 1.96115 A2 2.09896 0.00000 0.00003 -0.00009 -0.00006 2.09890 A3 2.22300 0.00002 -0.00001 0.00009 0.00008 2.22308 A4 2.00471 -0.00006 0.00025 -0.00055 -0.00031 2.00440 A5 1.94773 -0.00016 0.00037 -0.00116 -0.00079 1.94694 A6 1.96518 0.00013 0.00016 0.00059 0.00075 1.96593 A7 1.99607 -0.00012 0.00062 -0.00090 -0.00028 1.99579 A8 2.00270 -0.00002 0.00068 -0.00030 0.00037 2.00307 A9 1.95759 0.00010 0.00075 0.00049 0.00124 1.95883 A10 1.95465 -0.00005 -0.00004 -0.00030 -0.00034 1.95431 D1 0.70825 0.00003 0.00137 0.00019 0.00155 0.70981 D2 2.97211 0.00001 0.00216 -0.00056 0.00160 2.97371 D3 -2.42287 0.00000 0.00084 0.00026 0.00110 -2.42177 D4 -0.15902 -0.00002 0.00164 -0.00049 0.00115 -0.15787 D5 2.93779 0.00001 0.00358 0.00010 0.00368 2.94147 D6 0.63985 -0.00000 0.00115 0.00058 0.00173 0.64158 D7 -0.21518 0.00003 0.00415 0.00002 0.00417 -0.21100 D8 -2.51312 0.00002 0.00172 0.00050 0.00222 -2.51090 D9 -3.01487 0.00003 0.00141 -0.00009 0.00132 -3.01355 D10 0.13891 0.00000 0.00080 -0.00001 0.00079 0.13970 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.004628 0.001800 NO RMS Displacement 0.001437 0.001200 NO Predicted change in Energy=-7.177640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027894 -0.004831 0.016853 2 7 0 0.034327 -0.072981 1.406636 3 1 0 0.879822 0.267219 1.844774 4 1 0 -0.800754 0.336433 1.802296 5 7 0 1.257924 -0.366311 -0.538917 6 1 0 1.238420 -0.504456 -1.538507 7 1 0 1.736006 -1.116917 -0.058067 8 7 0 -1.023501 0.367888 -0.604107 9 1 0 -0.929810 0.258306 -1.611182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391468 0.000000 3 H 2.034966 1.011219 0.000000 4 H 1.997730 1.010706 1.682538 0.000000 5 N 1.397327 2.316982 2.495256 3.195823 0.000000 6 H 2.033260 3.210900 3.488648 4.003286 1.009280 7 H 2.039607 2.476059 2.503934 3.465304 1.011528 8 N 1.276692 2.314401 3.103191 2.416895 2.397541 9 H 1.907075 3.185363 3.901087 3.416811 2.515170 6 7 8 9 6 H 0.000000 7 H 1.677619 0.000000 8 N 2.598149 3.180831 0.000000 9 H 2.299633 3.377866 1.017343 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 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 6 0 0.016617 0.121707 0.000072 2 7 0 -1.276295 -0.385861 -0.083208 3 1 0 -1.459422 -1.181907 0.512895 4 1 0 -1.968689 0.343435 0.018010 5 7 0 0.979979 -0.887423 0.078263 6 1 0 1.929251 -0.566844 -0.043215 7 1 0 0.779362 -1.708753 -0.477039 8 7 0 0.213127 1.383145 0.010025 9 1 0 1.202121 1.614802 -0.046645 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5478588 10.1794084 5.2499342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.9317250377 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 138 RedAO= T EigKep= 5.90D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385495/Gau-115573.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000016 0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=61555436. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.450317507 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0039 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 6 -0.000028070 0.000048789 -0.000094757 2 7 0.000052256 0.000026393 0.000167322 3 1 -0.000047264 -0.000033257 -0.000049832 4 1 -0.000003914 -0.000015073 -0.000034389 5 7 0.000065210 -0.000074320 -0.000003367 6 1 -0.000014727 0.000010872 0.000011138 7 1 -0.000031397 0.000049273 -0.000012095 8 7 0.000003579 -0.000015726 0.000025325 9 1 0.000004327 0.000003049 -0.000009345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167322 RMS 0.000049307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083766 RMS 0.000027215 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -7.59D-07 DEPred=-7.18D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.31D-03 DXMaxT set to 9.08D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00645 0.01622 0.02209 0.03107 0.04355 Eigenvalues --- 0.04827 0.15066 0.15874 0.16012 0.16045 Eigenvalues --- 0.16089 0.24893 0.25107 0.41819 0.44717 Eigenvalues --- 0.44858 0.45233 0.46616 0.49827 0.52110 Eigenvalues --- 0.72241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-6.97291294D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07695 -0.07136 -0.03736 0.02474 0.00702 Iteration 1 RMS(Cart)= 0.00014886 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62949 0.00008 0.00001 0.00017 0.00018 2.62968 R2 2.64057 0.00002 -0.00002 0.00007 0.00005 2.64061 R3 2.41260 -0.00002 0.00003 -0.00004 -0.00002 2.41258 R4 1.91093 -0.00007 -0.00011 -0.00005 -0.00016 1.91077 R5 1.90996 -0.00002 -0.00004 0.00001 -0.00003 1.90993 R6 1.90726 -0.00001 -0.00004 0.00001 -0.00002 1.90724 R7 1.91151 -0.00006 -0.00008 -0.00004 -0.00013 1.91139 R8 1.92250 0.00001 -0.00000 0.00002 0.00002 1.92252 A1 1.96115 -0.00000 0.00002 0.00001 0.00003 1.96118 A2 2.09890 -0.00001 -0.00002 -0.00004 -0.00006 2.09885 A3 2.22308 0.00001 -0.00000 0.00003 0.00003 2.22311 A4 2.00440 -0.00002 -0.00007 -0.00005 -0.00012 2.00428 A5 1.94694 -0.00003 -0.00014 -0.00009 -0.00024 1.94670 A6 1.96593 0.00003 0.00009 0.00014 0.00023 1.96616 A7 1.99579 -0.00002 -0.00014 0.00000 -0.00014 1.99566 A8 2.00307 -0.00001 -0.00004 -0.00005 -0.00010 2.00298 A9 1.95883 0.00002 0.00004 0.00009 0.00013 1.95896 A10 1.95431 -0.00000 -0.00003 0.00001 -0.00002 1.95429 D1 0.70981 0.00000 -0.00002 0.00011 0.00009 0.70990 D2 2.97371 0.00001 -0.00009 0.00017 0.00009 2.97380 D3 -2.42177 -0.00000 -0.00023 0.00009 -0.00014 -2.42191 D4 -0.15787 -0.00000 -0.00030 0.00015 -0.00014 -0.15801 D5 2.94147 -0.00001 -0.00032 -0.00004 -0.00036 2.94111 D6 0.64158 -0.00001 -0.00020 -0.00012 -0.00032 0.64126 D7 -0.21100 0.00000 -0.00010 -0.00001 -0.00011 -0.21111 D8 -2.51090 0.00000 0.00003 -0.00010 -0.00007 -2.51097 D9 -3.01355 0.00000 0.00010 -0.00016 -0.00006 -3.01361 D10 0.13970 -0.00001 -0.00014 -0.00019 -0.00033 0.13937 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000358 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-3.485014D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2767 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0112 -DE/DX = -0.0001 ! ! R5 R(2,4) 1.0107 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0093 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0115 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.0173 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.3657 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.2583 -DE/DX = 0.0 ! ! A3 A(5,1,8) 127.3731 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.8435 -DE/DX = 0.0 ! ! A5 A(1,2,4) 111.5514 -DE/DX = 0.0 ! ! A6 A(3,2,4) 112.6397 -DE/DX = 0.0 ! ! A7 A(1,5,6) 114.3505 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.7676 -DE/DX = 0.0 ! ! A9 A(6,5,7) 112.2328 -DE/DX = 0.0 ! ! A10 A(1,8,9) 111.9739 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 40.6689 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 170.381 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -138.7573 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) -9.0452 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 168.5341 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 36.7596 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) -12.0896 -DE/DX = 0.0 ! ! D8 D(8,1,5,7) -143.8641 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) -172.6635 -DE/DX = 0.0 ! ! D10 D(5,1,8,9) 8.0043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027894 -0.004831 0.016853 2 7 0 0.034327 -0.072981 1.406636 3 1 0 0.879822 0.267219 1.844774 4 1 0 -0.800754 0.336433 1.802296 5 7 0 1.257924 -0.366311 -0.538917 6 1 0 1.238420 -0.504456 -1.538507 7 1 0 1.736006 -1.116917 -0.058067 8 7 0 -1.023501 0.367888 -0.604107 9 1 0 -0.929810 0.258306 -1.611182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391468 0.000000 3 H 2.034966 1.011219 0.000000 4 H 1.997730 1.010706 1.682538 0.000000 5 N 1.397327 2.316982 2.495256 3.195823 0.000000 6 H 2.033260 3.210900 3.488648 4.003286 1.009280 7 H 2.039607 2.476059 2.503934 3.465304 1.011528 8 N 1.276692 2.314401 3.103191 2.416895 2.397541 9 H 1.907075 3.185363 3.901087 3.416811 2.515170 6 7 8 9 6 H 0.000000 7 H 1.677619 0.000000 8 N 2.598149 3.180831 0.000000 9 H 2.299633 3.377866 1.017343 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 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 6 0 0.016617 0.121707 0.000072 2 7 0 -1.276295 -0.385861 -0.083208 3 1 0 -1.459422 -1.181907 0.512895 4 1 0 -1.968689 0.343435 0.018010 5 7 0 0.979979 -0.887423 0.078263 6 1 0 1.929251 -0.566844 -0.043215 7 1 0 0.779362 -1.708753 -0.477039 8 7 0 0.213127 1.383145 0.010025 9 1 0 1.202121 1.614802 -0.046645 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5478588 10.1794084 5.2499342 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (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) (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) (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) (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 -- -14.33366 -14.32394 -14.26801 -10.27104 -0.98104 Alpha occ. eigenvalues -- -0.88057 -0.84834 -0.61057 -0.55133 -0.53335 Alpha occ. eigenvalues -- -0.46826 -0.45244 -0.40212 -0.28749 -0.27224 Alpha occ. eigenvalues -- -0.24546 Alpha virt. eigenvalues -- -0.01062 0.01686 0.03089 0.03791 0.07061 Alpha virt. eigenvalues -- 0.07806 0.08259 0.11387 0.12383 0.12611 Alpha virt. eigenvalues -- 0.13143 0.14620 0.17836 0.18474 0.19183 Alpha virt. eigenvalues -- 0.19437 0.20605 0.21574 0.22809 0.23567 Alpha virt. eigenvalues -- 0.26045 0.27636 0.30060 0.34999 0.43994 Alpha virt. eigenvalues -- 0.49850 0.53061 0.56192 0.56556 0.57832 Alpha virt. eigenvalues -- 0.58550 0.62303 0.64486 0.67144 0.68229 Alpha virt. eigenvalues -- 0.69073 0.74008 0.75558 0.76033 0.77119 Alpha virt. eigenvalues -- 0.79040 0.80803 0.84555 0.87247 0.89001 Alpha virt. eigenvalues -- 1.00022 1.05754 1.08817 1.10051 1.12747 Alpha virt. eigenvalues -- 1.15595 1.16470 1.26840 1.34492 1.35137 Alpha virt. eigenvalues -- 1.38040 1.44104 1.47729 1.50410 1.56615 Alpha virt. eigenvalues -- 1.57058 1.68104 1.71678 1.75664 1.76930 Alpha virt. eigenvalues -- 1.82736 1.83063 1.87650 1.92683 1.98673 Alpha virt. eigenvalues -- 2.04051 2.07806 2.16755 2.18267 2.23040 Alpha virt. eigenvalues -- 2.27823 2.51456 2.52930 2.56815 2.59312 Alpha virt. eigenvalues -- 2.63992 2.68044 2.72785 2.77211 2.78516 Alpha virt. eigenvalues -- 2.86884 2.91818 3.33002 3.35050 3.41471 Alpha virt. eigenvalues -- 3.44536 3.52382 3.54500 3.60664 3.94708 Alpha virt. eigenvalues -- 3.95135 4.01107 4.34029 4.64281 4.66761 Alpha virt. eigenvalues -- 4.79474 4.86385 4.88182 4.92474 4.95517 Alpha virt. eigenvalues -- 4.97396 5.01936 5.04011 5.05278 5.07009 Alpha virt. eigenvalues -- 5.11839 5.14129 5.18176 5.29616 5.34327 Alpha virt. eigenvalues -- 5.36111 5.43574 5.66100 23.93173 35.55448 Alpha virt. eigenvalues -- 35.66810 35.73050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.477756 0.393735 -0.028298 -0.030855 0.315847 -0.018667 2 N 0.393735 6.592915 0.364515 0.372699 -0.132596 0.010465 3 H -0.028298 0.364515 0.464871 -0.028308 0.006870 0.000060 4 H -0.030855 0.372699 -0.028308 0.418252 0.009553 -0.000700 5 N 0.315847 -0.132596 0.006870 0.009553 6.610006 0.366699 6 H -0.018667 0.010465 0.000060 -0.000700 0.366699 0.453594 7 H -0.023002 0.009439 -0.001782 0.000006 0.348129 -0.029431 8 N 0.563930 -0.194111 0.004375 0.022323 -0.022860 -0.003412 9 H 0.021461 0.029193 -0.001060 -0.001644 -0.047861 0.011556 7 8 9 1 C -0.023002 0.563930 0.021461 2 N 0.009439 -0.194111 0.029193 3 H -0.001782 0.004375 -0.001060 4 H 0.000006 0.022323 -0.001644 5 N 0.348129 -0.022860 -0.047861 6 H -0.029431 -0.003412 0.011556 7 H 0.473553 -0.000223 0.001381 8 N -0.000223 6.889788 0.228138 9 H 0.001381 0.228138 0.588142 Mulliken charges: 1 1 C 0.328094 2 N -0.446252 3 H 0.218757 4 H 0.238674 5 N -0.453786 6 H 0.209835 7 H 0.221931 8 N -0.487949 9 H 0.170696 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328094 2 N 0.011178 5 N -0.022019 8 N -0.317253 Electronic spatial extent (au): = 261.8768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9102 Y= -2.6910 Z= -0.0538 Tot= 2.8413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0499 YY= -27.0286 ZZ= -27.5565 XY= 1.3017 XZ= -2.9622 YZ= 0.3547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1618 YY= -2.8169 ZZ= -3.3449 XY= 1.3017 XZ= -2.9622 YZ= 0.3547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1743 YYY= -16.3258 ZZZ= 0.0290 XYY= 3.0864 XXY= 1.6358 XXZ= 1.7254 XZZ= 0.0442 YZZ= -1.5085 YYZ= -2.0298 XYZ= 3.7454 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.7588 YYYY= -162.6328 ZZZZ= -33.5736 XXXY= -2.3926 XXXZ= -7.5301 YYYX= 8.4981 YYYZ= 3.2254 ZZZX= -3.1515 ZZZY= 0.3343 XXYY= -44.4425 XXZZ= -34.5812 YYZZ= -33.9830 XXYZ= -1.6528 YYXZ= -5.9905 ZZXY= 0.8308 N-N= 1.239317250377D+02 E-N=-7.276336081941D+02 KE= 2.046555158619D+02 B after Tr= -0.054584 0.010887 -0.035294 Rot= 0.999905 0.011747 -0.002587 0.006685 Ang= 1.58 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 N,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 N,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 Variables: B1=1.3914676 B2=1.01121863 B3=1.01070647 B4=1.39732706 B5=1.00928007 B6=1.01152792 B7=1.27669201 B8=1.01734313 A1=114.8434832 A2=111.55138975 A3=112.36566661 A4=114.35047847 A5=114.76757658 A6=120.25829833 A7=111.97392799 D1=129.71206264 D2=40.66890593 D3=168.53407886 D4=36.75958381 D5=-138.75727462 D6=-172.66345559 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H5N3\ESSELMAN\08-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH5N3 C1 guanidine\\0,1\C,0.0 278936123,-0.0048310447,0.0168531141\N,0.0343268486,-0.0729809312,1.40 66359318\H,0.8798221011,0.2672192922,1.8447736899\H,-0.8007544718,0.33 64329593,1.802296181\N,1.2579243329,-0.3663105346,-0.5389165528\H,1.23 84204362,-0.5044559223,-1.5385073267\H,1.7360059275,-1.1169170983,-0.0 580667794\N,-1.0235014025,0.367887989,-0.6041070573\H,-0.9298099984,0. 2583059372,-1.6111823973\\Version=ES64L-G16RevC.01\State=1-A\HF=-205.4 503175\RMSD=9.899e-09\RMSF=4.931e-05\Dipole=1.0462942,-0.3923517,0.030 6916\Quadrupole=-2.6280317,-1.7203231,4.3483548,-0.9593505,-0.6406704, 2.4325137\PG=C01 [X(C1H5N3)]\\@ The archive entry for this job was punched. YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 7 minutes 41.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 8 13:35:22 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385495/Gau-115573.chk" ------------------ CH5N3 C1 guanidine ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0278936123,-0.0048310447,0.0168531141 N,0,0.0343268486,-0.0729809312,1.4066359318 H,0,0.8798221011,0.2672192922,1.8447736899 H,0,-0.8007544718,0.3364329593,1.802296181 N,0,1.2579243329,-0.3663105346,-0.5389165528 H,0,1.2384204362,-0.5044559223,-1.5385073267 H,0,1.7360059275,-1.1169170983,-0.0580667794 N,0,-1.0235014025,0.367887989,-0.6041070573 H,0,-0.9298099984,0.2583059372,-1.6111823973 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2767 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0112 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0107 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0093 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0115 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0173 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.3657 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.2583 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 127.3731 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.8435 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 111.5514 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 112.6397 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 114.3505 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.7676 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 112.2328 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 111.9739 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 40.6689 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 170.381 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -138.7573 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) -9.0452 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 168.5341 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 36.7596 calculate D2E/DX2 analytically ! ! D7 D(8,1,5,6) -12.0896 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,7) -143.8641 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,9) -172.6635 calculate D2E/DX2 analytically ! ! D10 D(5,1,8,9) 8.0043 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027894 -0.004831 0.016853 2 7 0 0.034327 -0.072981 1.406636 3 1 0 0.879822 0.267219 1.844774 4 1 0 -0.800754 0.336433 1.802296 5 7 0 1.257924 -0.366311 -0.538917 6 1 0 1.238420 -0.504456 -1.538507 7 1 0 1.736006 -1.116917 -0.058067 8 7 0 -1.023501 0.367888 -0.604107 9 1 0 -0.929810 0.258306 -1.611182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391468 0.000000 3 H 2.034966 1.011219 0.000000 4 H 1.997730 1.010706 1.682538 0.000000 5 N 1.397327 2.316982 2.495256 3.195823 0.000000 6 H 2.033260 3.210900 3.488648 4.003286 1.009280 7 H 2.039607 2.476059 2.503934 3.465304 1.011528 8 N 1.276692 2.314401 3.103191 2.416895 2.397541 9 H 1.907075 3.185363 3.901087 3.416811 2.515170 6 7 8 9 6 H 0.000000 7 H 1.677619 0.000000 8 N 2.598149 3.180831 0.000000 9 H 2.299633 3.377866 1.017343 0.000000 Stoichiometry CH5N3 Framework group C1[X(CH5N3)] Deg. of freedom 21 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 6 0 0.016617 0.121707 0.000072 2 7 0 -1.276295 -0.385861 -0.083208 3 1 0 -1.459422 -1.181907 0.512895 4 1 0 -1.968689 0.343435 0.018010 5 7 0 0.979979 -0.887423 0.078263 6 1 0 1.929251 -0.566844 -0.043215 7 1 0 0.779362 -1.708753 -0.477039 8 7 0 0.213127 1.383145 0.010025 9 1 0 1.202121 1.614802 -0.046645 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5478588 10.1794084 5.2499342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 138 symmetry adapted basis functions of A symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.9317250377 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 138 RedAO= T EigKep= 5.90D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385495/Gau-115573.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=61555436. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -205.450317507 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 138 NOA= 16 NOB= 16 NVA= 122 NVB= 122 **** Warning!!: The largest alpha MO coefficient is 0.12818089D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=61508157. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 6.51D-15 3.33D-09 XBig12= 4.45D+01 3.29D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.51D-15 3.33D-09 XBig12= 1.18D+01 8.79D-01. 27 vectors produced by pass 2 Test12= 6.51D-15 3.33D-09 XBig12= 9.91D-02 4.70D-02. 27 vectors produced by pass 3 Test12= 6.51D-15 3.33D-09 XBig12= 3.91D-04 3.36D-03. 27 vectors produced by pass 4 Test12= 6.51D-15 3.33D-09 XBig12= 8.23D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 6.51D-15 3.33D-09 XBig12= 1.04D-09 5.79D-06. 7 vectors produced by pass 6 Test12= 6.51D-15 3.33D-09 XBig12= 1.04D-12 2.19D-07. 1 vectors produced by pass 7 Test12= 6.51D-15 3.33D-09 XBig12= 9.18D-16 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 164 with 30 vectors. Isotropic polarizability for W= 0.000000 40.54 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) (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) (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) (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) (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 -- -14.33366 -14.32394 -14.26801 -10.27104 -0.98104 Alpha occ. eigenvalues -- -0.88057 -0.84834 -0.61057 -0.55133 -0.53335 Alpha occ. eigenvalues -- -0.46826 -0.45244 -0.40212 -0.28749 -0.27224 Alpha occ. eigenvalues -- -0.24546 Alpha virt. eigenvalues -- -0.01062 0.01686 0.03089 0.03791 0.07061 Alpha virt. eigenvalues -- 0.07806 0.08259 0.11387 0.12383 0.12611 Alpha virt. eigenvalues -- 0.13143 0.14620 0.17836 0.18474 0.19183 Alpha virt. eigenvalues -- 0.19437 0.20605 0.21574 0.22809 0.23567 Alpha virt. eigenvalues -- 0.26045 0.27636 0.30060 0.34999 0.43994 Alpha virt. eigenvalues -- 0.49850 0.53061 0.56192 0.56556 0.57832 Alpha virt. eigenvalues -- 0.58550 0.62303 0.64486 0.67144 0.68229 Alpha virt. eigenvalues -- 0.69073 0.74008 0.75558 0.76033 0.77119 Alpha virt. eigenvalues -- 0.79040 0.80803 0.84555 0.87247 0.89001 Alpha virt. eigenvalues -- 1.00022 1.05754 1.08817 1.10051 1.12747 Alpha virt. eigenvalues -- 1.15595 1.16470 1.26840 1.34492 1.35137 Alpha virt. eigenvalues -- 1.38040 1.44104 1.47729 1.50410 1.56615 Alpha virt. eigenvalues -- 1.57058 1.68104 1.71678 1.75664 1.76930 Alpha virt. eigenvalues -- 1.82736 1.83063 1.87650 1.92683 1.98673 Alpha virt. eigenvalues -- 2.04051 2.07806 2.16755 2.18267 2.23040 Alpha virt. eigenvalues -- 2.27823 2.51456 2.52930 2.56815 2.59312 Alpha virt. eigenvalues -- 2.63992 2.68044 2.72785 2.77211 2.78516 Alpha virt. eigenvalues -- 2.86884 2.91818 3.33002 3.35050 3.41471 Alpha virt. eigenvalues -- 3.44536 3.52382 3.54500 3.60664 3.94708 Alpha virt. eigenvalues -- 3.95135 4.01107 4.34029 4.64281 4.66761 Alpha virt. eigenvalues -- 4.79474 4.86385 4.88182 4.92474 4.95517 Alpha virt. eigenvalues -- 4.97396 5.01936 5.04011 5.05278 5.07009 Alpha virt. eigenvalues -- 5.11839 5.14129 5.18176 5.29616 5.34327 Alpha virt. eigenvalues -- 5.36111 5.43574 5.66100 23.93173 35.55448 Alpha virt. eigenvalues -- 35.66810 35.73050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.477756 0.393735 -0.028298 -0.030855 0.315846 -0.018667 2 N 0.393735 6.592914 0.364515 0.372700 -0.132597 0.010465 3 H -0.028298 0.364515 0.464872 -0.028308 0.006870 0.000060 4 H -0.030855 0.372700 -0.028308 0.418253 0.009553 -0.000700 5 N 0.315846 -0.132597 0.006870 0.009553 6.610007 0.366699 6 H -0.018667 0.010465 0.000060 -0.000700 0.366699 0.453594 7 H -0.023002 0.009439 -0.001782 0.000006 0.348129 -0.029431 8 N 0.563930 -0.194111 0.004375 0.022323 -0.022860 -0.003412 9 H 0.021461 0.029193 -0.001060 -0.001644 -0.047861 0.011556 7 8 9 1 C -0.023002 0.563930 0.021461 2 N 0.009439 -0.194111 0.029193 3 H -0.001782 0.004375 -0.001060 4 H 0.000006 0.022323 -0.001644 5 N 0.348129 -0.022860 -0.047861 6 H -0.029431 -0.003412 0.011556 7 H 0.473552 -0.000223 0.001381 8 N -0.000223 6.889788 0.228138 9 H 0.001381 0.228138 0.588142 Mulliken charges: 1 1 C 0.328094 2 N -0.446252 3 H 0.218757 4 H 0.238674 5 N -0.453786 6 H 0.209836 7 H 0.221931 8 N -0.487949 9 H 0.170695 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328094 2 N 0.011179 5 N -0.022020 8 N -0.317253 APT charges: 1 1 C 1.134050 2 N -0.644327 3 H 0.192711 4 H 0.202638 5 N -0.640578 6 H 0.184476 7 H 0.188593 8 N -0.758095 9 H 0.140531 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.134050 2 N -0.248978 5 N -0.267508 8 N -0.617563 Electronic spatial extent (au): = 261.8768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9102 Y= -2.6910 Z= -0.0538 Tot= 2.8413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0499 YY= -27.0286 ZZ= -27.5565 XY= 1.3017 XZ= -2.9622 YZ= 0.3547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1618 YY= -2.8169 ZZ= -3.3449 XY= 1.3017 XZ= -2.9622 YZ= 0.3547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1743 YYY= -16.3258 ZZZ= 0.0290 XYY= 3.0864 XXY= 1.6358 XXZ= 1.7254 XZZ= 0.0442 YZZ= -1.5085 YYZ= -2.0298 XYZ= 3.7454 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.7588 YYYY= -162.6329 ZZZZ= -33.5736 XXXY= -2.3926 XXXZ= -7.5301 YYYX= 8.4981 YYYZ= 3.2254 ZZZX= -3.1515 ZZZY= 0.3343 XXYY= -44.4425 XXZZ= -34.5812 YYZZ= -33.9830 XXYZ= -1.6528 YYXZ= -5.9905 ZZXY= 0.8308 N-N= 1.239317250377D+02 E-N=-7.276336032332D+02 KE= 2.046555139085D+02 Exact polarizability: 42.795 1.682 49.218 0.038 0.044 29.600 Approx polarizability: 56.145 4.046 72.210 0.518 0.013 40.465 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 --- -4.1891 -0.0006 -0.0004 0.0005 1.0253 6.4039 Low frequencies --- 349.1582 405.9205 481.1481 Diagonal vibrational polarizability: 15.5380121 27.7865328 18.9144753 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 -- 349.1582 405.9204 481.1481 Red. masses -- 1.0499 1.1055 2.5418 Frc consts -- 0.0754 0.1073 0.3467 IR Inten -- 42.8162 14.6582 0.2317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.04 -0.14 -0.00 2 7 0.01 -0.02 0.03 -0.00 -0.03 -0.03 -0.15 0.14 0.00 3 1 -0.04 0.18 0.28 -0.17 0.43 0.55 -0.43 0.12 -0.11 4 1 -0.01 0.02 -0.31 0.09 0.13 -0.49 0.12 0.39 0.10 5 7 -0.02 -0.02 -0.03 0.02 0.02 -0.04 0.18 0.07 0.00 6 1 0.03 0.05 0.61 0.03 -0.08 -0.25 0.06 0.44 0.01 7 1 0.24 0.24 -0.51 -0.16 -0.16 0.30 0.52 -0.02 0.01 8 7 0.00 0.00 0.00 -0.02 -0.01 0.05 -0.02 -0.15 -0.00 9 1 -0.00 -0.01 -0.18 -0.03 0.04 0.01 -0.02 -0.16 -0.05 4 5 6 A A A Frequencies -- 543.2096 581.2769 648.4256 Red. masses -- 3.1460 1.3263 1.2838 Frc consts -- 0.5469 0.2640 0.3180 IR Inten -- 15.8681 236.5828 174.1229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.04 -0.05 0.03 -0.01 -0.14 0.01 0.01 -0.09 2 7 -0.11 -0.16 -0.01 -0.01 0.01 -0.00 -0.04 -0.02 -0.04 3 1 0.14 -0.06 0.21 0.17 0.08 0.16 0.22 0.26 0.44 4 1 -0.29 -0.32 -0.03 0.12 0.08 0.43 0.12 0.08 0.41 5 7 -0.05 0.20 -0.02 -0.02 0.02 -0.04 0.01 -0.05 0.09 6 1 -0.10 0.34 0.04 0.12 -0.20 0.59 -0.07 0.11 -0.29 7 1 0.13 0.01 0.21 0.10 -0.31 0.44 0.02 0.24 -0.37 8 7 0.26 -0.03 0.03 -0.03 0.00 0.05 -0.01 0.00 -0.01 9 1 0.37 -0.50 0.09 -0.05 0.09 0.04 0.01 0.04 0.44 7 8 9 A A A Frequencies -- 764.1438 798.7159 935.0819 Red. masses -- 3.1730 1.2128 3.9680 Frc consts -- 1.0916 0.4558 2.0442 IR Inten -- 155.8777 53.7581 12.2705 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.35 -0.00 -0.01 0.01 -0.01 -0.12 -0.01 2 7 -0.05 -0.06 -0.16 0.02 0.02 0.07 0.28 0.07 0.01 3 1 0.01 0.19 0.25 -0.08 -0.06 -0.09 0.16 0.10 0.00 4 1 0.25 0.14 0.68 -0.07 -0.03 -0.26 0.51 0.27 0.08 5 7 -0.01 0.05 -0.11 0.00 0.01 -0.05 -0.23 0.19 0.01 6 1 0.10 -0.15 0.32 0.04 -0.04 0.17 -0.31 0.38 -0.08 7 1 -0.17 0.04 0.01 0.03 -0.06 0.05 -0.17 0.23 -0.06 8 7 0.01 -0.00 -0.12 -0.01 -0.01 -0.08 -0.05 -0.21 0.00 9 1 0.03 -0.03 0.08 0.05 -0.03 0.92 -0.05 -0.26 0.00 10 11 12 A A A Frequencies -- 1096.8424 1133.8609 1190.0366 Red. masses -- 1.5278 1.2225 1.5450 Frc consts -- 1.0830 0.9260 1.2891 IR Inten -- 29.9370 62.7326 29.5099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.07 0.06 -0.02 0.02 -0.02 -0.01 -0.01 2 7 0.07 0.08 -0.04 -0.03 -0.02 0.00 0.04 -0.10 0.02 3 1 0.50 0.14 0.19 -0.05 -0.03 -0.01 -0.52 -0.06 -0.11 4 1 -0.21 -0.19 -0.03 -0.05 -0.04 -0.02 0.50 0.34 0.11 5 7 0.00 -0.10 -0.03 -0.07 -0.00 -0.01 -0.05 -0.06 -0.01 6 1 -0.16 0.37 -0.06 -0.20 0.36 -0.04 -0.16 0.28 -0.06 7 1 0.47 -0.36 0.18 0.20 -0.11 0.05 0.31 -0.18 0.05 8 7 -0.03 0.02 -0.01 0.07 -0.03 -0.01 0.01 0.15 -0.00 9 1 0.02 -0.17 -0.02 -0.16 0.85 0.04 0.11 -0.21 0.03 13 14 15 A A A Frequencies -- 1445.5180 1626.4604 1641.4293 Red. masses -- 2.7730 1.2738 1.1830 Frc consts -- 3.4138 1.9853 1.8779 IR Inten -- 131.9171 55.3084 120.9474 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.09 0.00 0.00 -0.10 0.01 0.05 0.03 0.02 2 7 -0.09 0.02 -0.01 -0.08 -0.01 0.01 -0.04 -0.01 0.00 3 1 -0.02 0.03 0.04 0.68 -0.24 -0.07 0.19 -0.08 -0.02 4 1 -0.42 -0.30 0.01 0.32 0.41 -0.31 0.11 0.14 -0.12 5 7 -0.09 0.01 -0.00 0.01 0.00 -0.00 -0.07 0.05 0.01 6 1 -0.22 0.40 -0.02 -0.03 0.13 0.06 0.11 -0.55 -0.29 7 1 0.03 -0.03 0.03 -0.22 0.05 0.02 0.69 -0.08 -0.09 8 7 -0.09 0.07 0.00 0.01 0.07 0.00 -0.01 -0.02 -0.00 9 1 0.12 -0.59 -0.03 0.03 0.02 -0.01 -0.01 -0.04 -0.01 16 17 18 A A A Frequencies -- 1721.3290 3502.2296 3543.9247 Red. masses -- 3.7020 1.0750 1.0475 Frc consts -- 6.4626 7.7685 7.7510 IR Inten -- 321.0641 6.6926 24.5942 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.40 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 2 7 -0.07 -0.06 0.02 0.00 -0.00 0.00 -0.03 -0.01 0.03 3 1 0.15 -0.21 -0.12 -0.00 -0.01 -0.00 0.11 0.50 -0.35 4 1 0.35 0.37 -0.18 -0.00 0.01 0.00 0.36 -0.38 -0.04 5 7 0.02 -0.09 -0.02 0.00 0.00 -0.00 -0.02 0.02 0.02 6 1 -0.14 0.48 0.14 -0.02 -0.01 0.00 0.32 0.11 -0.03 7 1 -0.16 -0.12 0.13 0.00 0.01 0.00 -0.10 -0.39 -0.25 8 7 -0.05 -0.21 0.00 -0.07 -0.02 0.00 -0.00 -0.00 0.00 9 1 -0.07 -0.26 -0.01 0.96 0.26 -0.05 0.02 0.01 -0.00 19 20 21 A A A Frequencies -- 3547.7628 3645.5762 3649.9533 Red. masses -- 1.0486 1.0979 1.0973 Frc consts -- 7.7762 8.5968 8.6129 IR Inten -- 4.5457 26.8714 20.5672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 7 -0.03 -0.01 0.02 0.03 -0.07 0.02 -0.00 0.00 -0.00 3 1 0.08 0.36 -0.25 0.12 0.51 -0.38 -0.00 -0.01 0.01 4 1 0.26 -0.28 -0.02 -0.53 0.54 0.08 0.01 -0.01 -0.00 5 7 0.02 -0.03 -0.03 -0.00 -0.00 -0.00 -0.06 -0.05 -0.02 6 1 -0.44 -0.15 0.04 0.02 0.01 -0.00 0.77 0.26 -0.09 7 1 0.14 0.54 0.34 0.00 0.01 0.01 0.11 0.47 0.32 8 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 59.04835 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 171.100243 177.293330 343.764537 X 0.940549 0.338608 -0.026679 Y -0.338647 0.940908 0.003189 Z 0.026182 0.006035 0.999639 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50622 0.48853 0.25196 Rotational constants (GHZ): 10.54786 10.17941 5.24993 Zero-point vibrational energy 198891.1 (Joules/Mol) 47.53613 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 502.36 584.03 692.26 781.56 836.33 (Kelvin) 932.94 1099.43 1149.17 1345.37 1578.11 1631.37 1712.20 2079.78 2340.11 2361.65 2476.61 5038.93 5098.92 5104.44 5245.17 5251.47 Zero-point correction= 0.075754 (Hartree/Particle) Thermal correction to Energy= 0.080284 Thermal correction to Enthalpy= 0.081228 Thermal correction to Gibbs Free Energy= 0.049393 Sum of electronic and zero-point Energies= -205.374564 Sum of electronic and thermal Energies= -205.370034 Sum of electronic and thermal Enthalpies= -205.369089 Sum of electronic and thermal Free Energies= -205.400924 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.379 16.228 67.002 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.148 Rotational 0.889 2.981 23.860 Vibrational 48.601 10.266 4.994 Vibration 1 0.726 1.577 1.170 Vibration 2 0.771 1.457 0.941 Vibration 3 0.837 1.292 0.707 Vibration 4 0.898 1.155 0.558 Vibration 5 0.938 1.072 0.483 Q Log10(Q) Ln(Q) Total Bot 0.190812D-22 -22.719395 -52.313341 Total V=0 0.133299D+13 12.124829 27.918449 Vib (Bot) 0.292679D-34 -34.533608 -79.516572 Vib (Bot) 1 0.528700D+00 -0.276790 -0.637334 Vib (Bot) 2 0.437180D+00 -0.359340 -0.827410 Vib (Bot) 3 0.347256D+00 -0.459350 -1.057693 Vib (Bot) 4 0.290778D+00 -0.536439 -1.235196 Vib (Bot) 5 0.261815D+00 -0.582006 -1.340118 Vib (V=0) 0.204463D+01 0.310615 0.715218 Vib (V=0) 1 0.122768D+01 0.089087 0.205129 Vib (V=0) 2 0.116417D+01 0.066018 0.152011 Vib (V=0) 3 0.110876D+01 0.044837 0.103241 Vib (V=0) 4 0.107840D+01 0.032782 0.075483 Vib (V=0) 5 0.106440D+01 0.027105 0.062411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178347D+08 7.251266 16.696656 Rotational 0.365551D+05 4.562948 10.506575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028275 0.000048852 -0.000094636 2 7 0.000052237 0.000026453 0.000167299 3 1 -0.000047298 -0.000033271 -0.000049856 4 1 -0.000003830 -0.000015123 -0.000034431 5 7 0.000065273 -0.000074306 -0.000003376 6 1 -0.000014721 0.000010859 0.000011077 7 1 -0.000031368 0.000049237 -0.000012080 8 7 0.000003641 -0.000015736 0.000025369 9 1 0.000004339 0.000003035 -0.000009366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167299 RMS 0.000049307 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083677 RMS 0.000027212 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00663 0.00862 0.01974 0.02405 0.02993 Eigenvalues --- 0.04519 0.12902 0.13188 0.14041 0.14357 Eigenvalues --- 0.16579 0.23646 0.26012 0.39333 0.43827 Eigenvalues --- 0.44287 0.45942 0.46101 0.46676 0.46952 Eigenvalues --- 0.70448 Angle between quadratic step and forces= 58.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021962 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62949 0.00008 0.00000 0.00030 0.00030 2.62979 R2 2.64057 0.00002 0.00000 0.00003 0.00003 2.64060 R3 2.41260 -0.00002 0.00000 -0.00006 -0.00006 2.41254 R4 1.91093 -0.00007 0.00000 -0.00015 -0.00015 1.91077 R5 1.90996 -0.00002 0.00000 -0.00003 -0.00003 1.90993 R6 1.90726 -0.00001 0.00000 -0.00003 -0.00003 1.90723 R7 1.91151 -0.00006 0.00000 -0.00014 -0.00014 1.91137 R8 1.92250 0.00001 0.00000 0.00003 0.00003 1.92253 A1 1.96115 -0.00000 0.00000 -0.00002 -0.00002 1.96113 A2 2.09890 -0.00001 0.00000 -0.00006 -0.00006 2.09884 A3 2.22308 0.00001 0.00000 0.00008 0.00008 2.22316 A4 2.00440 -0.00002 0.00000 -0.00019 -0.00019 2.00421 A5 1.94694 -0.00003 0.00000 -0.00035 -0.00035 1.94659 A6 1.96593 0.00003 0.00000 0.00022 0.00022 1.96615 A7 1.99579 -0.00002 0.00000 -0.00007 -0.00007 1.99572 A8 2.00307 -0.00001 0.00000 -0.00008 -0.00008 2.00299 A9 1.95883 0.00002 0.00000 0.00022 0.00022 1.95905 A10 1.95431 -0.00000 0.00000 0.00001 0.00001 1.95432 D1 0.70981 0.00000 0.00000 0.00041 0.00041 0.71022 D2 2.97371 0.00001 0.00000 0.00022 0.00022 2.97393 D3 -2.42177 -0.00000 0.00000 0.00017 0.00017 -2.42160 D4 -0.15787 -0.00000 0.00000 -0.00002 -0.00002 -0.15789 D5 2.94147 -0.00001 0.00000 -0.00040 -0.00040 2.94107 D6 0.64158 -0.00001 0.00000 -0.00058 -0.00058 0.64100 D7 -0.21100 0.00000 0.00000 -0.00014 -0.00014 -0.21115 D8 -2.51090 0.00000 0.00000 -0.00032 -0.00032 -2.51122 D9 -3.01355 0.00000 0.00000 -0.00010 -0.00010 -3.01365 D10 0.13970 -0.00001 0.00000 -0.00038 -0.00038 0.13932 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-4.486115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2767 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0112 -DE/DX = -0.0001 ! ! R5 R(2,4) 1.0107 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0093 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0115 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.0173 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.3657 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.2583 -DE/DX = 0.0 ! ! A3 A(5,1,8) 127.3731 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.8435 -DE/DX = 0.0 ! ! A5 A(1,2,4) 111.5514 -DE/DX = 0.0 ! ! A6 A(3,2,4) 112.6397 -DE/DX = 0.0 ! ! A7 A(1,5,6) 114.3505 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.7676 -DE/DX = 0.0 ! ! A9 A(6,5,7) 112.2328 -DE/DX = 0.0 ! ! A10 A(1,8,9) 111.9739 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 40.6689 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 170.381 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -138.7573 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) -9.0452 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 168.5341 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 36.7596 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) -12.0896 -DE/DX = 0.0 ! ! D8 D(8,1,5,7) -143.8641 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) -172.6635 -DE/DX = 0.0 ! ! D10 D(5,1,8,9) 8.0043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111786D+01 0.284132D+01 0.947761D+01 x 0.104629D+01 0.265941D+01 0.887084D+01 y -0.392352D+00 -0.997259D+00 -0.332650D+01 z 0.306926D-01 0.780128D-01 0.260223D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.405377D+02 0.600706D+01 0.668376D+01 aniso 0.175670D+02 0.260316D+01 0.289641D+01 xx 0.453938D+02 0.672666D+01 0.748442D+01 yx -0.556698D+01 -0.824941D+00 -0.917871D+00 yy 0.315645D+02 0.467738D+01 0.520429D+01 zx 0.323104D+01 0.478790D+00 0.532726D+00 zy -0.954630D+00 -0.141462D+00 -0.157397D+00 zz 0.446547D+02 0.661714D+01 0.736257D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02496054 0.01999699 0.05341533 7 -2.52251490 0.83233491 0.18210491 1 -2.85647796 2.19959943 1.47465881 1 -3.20750037 1.27111331 -1.54596037 7 1.08215766 -0.20662096 2.43994409 1 2.76127673 -1.11115579 2.44520958 1 -0.08874101 -0.84719946 3.80834782 7 1.00578807 -0.40724195 -2.08566262 1 2.74692414 -1.20084190 -1.89951713 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111786D+01 0.284132D+01 0.947761D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111786D+01 0.284132D+01 0.947761D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.405377D+02 0.600706D+01 0.668376D+01 aniso 0.175670D+02 0.260316D+01 0.289641D+01 xx 0.424881D+02 0.629608D+01 0.700534D+01 yx -0.506041D+01 -0.749876D+00 -0.834349D+00 yy 0.315932D+02 0.468163D+01 0.520902D+01 zx -0.294663D+01 -0.436645D+00 -0.485833D+00 zy 0.148801D+01 0.220500D+00 0.245340D+00 zz 0.475317D+02 0.704347D+01 0.783692D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H5N3\ESSELMAN\08-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CH5N3 C1 guanidine\\0,1\C,0.0278936123,-0.0048310447,0.01 68531141\N,0.0343268486,-0.0729809312,1.4066359318\H,0.8798221011,0.26 72192922,1.8447736899\H,-0.8007544718,0.3364329593,1.802296181\N,1.257 9243329,-0.3663105346,-0.5389165528\H,1.2384204362,-0.5044559223,-1.53 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ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 5 minutes 8.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 8 13:35:42 2026.