Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634748/Gau-139387.inp" -scrdir="/scratch/webmo-5066/634748/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 139388. 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). 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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 9-Jan-2024 ****************************************** %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Co nnectivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-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; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- CH3O2N dioxiran-3-amine Cs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.42821 B2 1.02077 B3 1.02077 B4 1.50759 B5 1.48328 B6 1.11315 A1 110.90889 A2 110.90889 A3 116.27426 A4 60.53195 A5 119.15229 D1 -114.42249 D2 -156.06104 D3 106.19712 D4 57.21124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4282 estimate D2E/DX2 ! ! R2 R(1,5) 1.5076 estimate D2E/DX2 ! ! R3 R(1,6) 1.5076 estimate D2E/DX2 ! ! R4 R(1,7) 1.1131 estimate D2E/DX2 ! ! R5 R(2,3) 1.0208 estimate D2E/DX2 ! ! R6 R(2,4) 1.0208 estimate D2E/DX2 ! ! R7 R(5,6) 1.4833 estimate D2E/DX2 ! ! A1 A(2,1,5) 116.2743 estimate D2E/DX2 ! ! A2 A(2,1,6) 116.2743 estimate D2E/DX2 ! ! A3 A(2,1,7) 119.1523 estimate D2E/DX2 ! ! A4 A(5,1,7) 116.0459 estimate D2E/DX2 ! ! A5 A(6,1,7) 116.0459 estimate D2E/DX2 ! ! A6 A(1,2,3) 110.9089 estimate D2E/DX2 ! ! A7 A(1,2,4) 110.9089 estimate D2E/DX2 ! ! A8 A(3,2,4) 103.4994 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -156.061 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 89.5165 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -89.5165 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 156.061 estimate D2E/DX2 ! ! D5 D(7,1,2,3) 57.2112 estimate D2E/DX2 ! ! D6 D(7,1,2,4) -57.2112 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 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 1.428215 3 1 0 0.953551 0.000000 1.792510 4 1 0 -0.394257 -0.868229 1.792510 5 8 0 -1.235545 0.548524 -0.667362 6 8 0 0.011408 1.351784 -0.667362 7 1 0 0.526457 -0.817253 -0.542250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.428215 0.000000 3 H 2.030358 1.020770 0.000000 4 H 2.030358 1.020770 1.603249 0.000000 5 O 1.507588 2.493770 3.338262 2.960730 0.000000 6 O 1.507588 2.493770 2.960730 3.338262 1.483280 7 H 1.113146 2.197224 2.510262 2.510262 2.232857 6 7 6 O 0.000000 7 H 2.232857 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319047 0.395129 -0.000000 2 7 0 0.910780 1.121299 -0.000000 3 1 0 0.961916 1.751183 0.801625 4 1 0 0.961916 1.751183 -0.801625 5 8 0 -0.319047 -0.917423 -0.741640 6 8 0 -0.319047 -0.917423 0.741640 7 1 0 -1.280257 0.956529 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6061030 6.9426970 5.9598322 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7208269908 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 1.03D-03 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=48078769. 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) = -245.045341138 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0049 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20394 -19.20387 -14.34679 -10.34331 -1.15617 Alpha occ. eigenvalues -- -0.93180 -0.84970 -0.66575 -0.54432 -0.52356 Alpha occ. eigenvalues -- -0.50378 -0.44288 -0.38108 -0.37366 -0.30458 Alpha occ. eigenvalues -- -0.26869 Alpha virt. eigenvalues -- -0.02546 -0.01555 -0.00789 0.02040 0.04933 Alpha virt. eigenvalues -- 0.05113 0.08844 0.11139 0.12484 0.14838 Alpha virt. eigenvalues -- 0.14957 0.15794 0.17239 0.19788 0.20341 Alpha virt. eigenvalues -- 0.22724 0.24716 0.26061 0.26963 0.28546 Alpha virt. eigenvalues -- 0.28592 0.34306 0.37224 0.44962 0.47823 Alpha virt. eigenvalues -- 0.49586 0.53555 0.57930 0.64063 0.67638 Alpha virt. eigenvalues -- 0.69551 0.71409 0.74714 0.78604 0.88031 Alpha virt. eigenvalues -- 0.93869 1.00710 1.03325 1.03370 1.04904 Alpha virt. eigenvalues -- 1.07560 1.09374 1.10036 1.12528 1.17966 Alpha virt. eigenvalues -- 1.28586 1.30462 1.35876 1.40368 1.43320 Alpha virt. eigenvalues -- 1.45472 1.54668 1.58271 1.58404 1.64746 Alpha virt. eigenvalues -- 1.76181 1.78592 1.84520 1.85351 1.88022 Alpha virt. eigenvalues -- 2.00802 2.01784 2.10688 2.15905 2.17769 Alpha virt. eigenvalues -- 2.22291 2.31298 2.47209 2.52038 2.54465 Alpha virt. eigenvalues -- 2.61531 2.66238 2.69222 2.76767 3.10619 Alpha virt. eigenvalues -- 3.16826 3.30455 3.32602 3.52130 3.53649 Alpha virt. eigenvalues -- 3.59969 3.90985 4.13399 4.63127 4.73207 Alpha virt. eigenvalues -- 4.79274 4.92179 4.96430 4.96673 5.00034 Alpha virt. eigenvalues -- 5.08264 5.10988 5.17228 5.21636 5.51791 Alpha virt. eigenvalues -- 5.62649 6.68621 6.74164 6.83245 6.86311 Alpha virt. eigenvalues -- 6.95902 7.02736 7.12181 7.17051 7.26888 Alpha virt. eigenvalues -- 7.29342 23.73778 35.59441 49.85081 49.93376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.607406 0.281927 -0.022330 -0.022330 0.205022 0.205022 2 N 0.281927 6.509130 0.382061 0.382061 0.002858 0.002858 3 H -0.022330 0.382061 0.459534 -0.052171 0.005628 -0.006168 4 H -0.022330 0.382061 -0.052171 0.459534 -0.006168 0.005628 5 O 0.205022 0.002858 0.005628 -0.006168 8.008051 0.036671 6 O 0.205022 0.002858 -0.006168 0.005628 0.036671 8.008051 7 H 0.442542 -0.101129 0.002336 0.002336 -0.027225 -0.027225 7 1 C 0.442542 2 N -0.101129 3 H 0.002336 4 H 0.002336 5 O -0.027225 6 O -0.027225 7 H 0.563884 Mulliken charges: 1 1 C 0.302742 2 N -0.459767 3 H 0.231109 4 H 0.231109 5 O -0.224837 6 O -0.224837 7 H 0.144481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.447223 2 N 0.002451 5 O -0.224837 6 O -0.224837 Electronic spatial extent (au): = 235.6054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5181 Y= 4.3933 Z= -0.0000 Tot= 4.4237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9267 YY= -20.0247 ZZ= -22.7838 XY= 0.3093 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3483 YY= 2.5537 ZZ= -0.2054 XY= 0.3093 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9165 YYY= 6.5057 ZZZ= -0.0000 XYY= 4.3882 XXY= 2.3419 XXZ= -0.0000 XZZ= 1.7975 YZZ= 3.7067 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81.4068 YYYY= -130.8748 ZZZZ= -57.3640 XXXY= -30.9099 XXXZ= 0.0000 YYYX= -18.5503 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -32.3835 XXZZ= -22.7332 YYZZ= -30.1787 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -6.7171 N-N= 1.207208269908D+02 E-N=-8.175809651205D+02 KE= 2.438399825478D+02 Symmetry A' KE= 1.662930701786D+02 Symmetry A" KE= 7.754691236923D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035768570 0.055525883 -0.030123572 2 7 0.002223990 -0.003452444 -0.009829318 3 1 -0.000027768 0.005578227 -0.004720048 4 1 -0.005067615 0.002331667 -0.004720048 5 8 0.038431037 -0.029333420 0.024783715 6 8 0.010818942 -0.047120533 0.024783715 7 1 -0.010610016 0.016470620 -0.000174443 ------------------------------------------------------------------- Cartesian Forces: Max 0.055525883 RMS 0.023681774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054222457 RMS 0.018774742 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01319 0.04198 0.04731 0.16000 0.16000 Eigenvalues --- 0.16000 0.18256 0.21438 0.28495 0.31594 Eigenvalues --- 0.32269 0.32711 0.41247 0.44215 0.44215 RFO step: Lambda=-2.39462400D-02 EMin= 1.31855213D-02 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.02619090 RMS(Int)= 0.00018966 Iteration 2 RMS(Cart)= 0.00008641 RMS(Int)= 0.00015361 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015361 ClnCor: largest displacement from symmetrization is 3.32D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69893 -0.01927 0.00000 -0.01635 -0.01635 2.68259 R2 2.84893 -0.05422 0.00000 -0.06336 -0.06322 2.78571 R3 2.84893 -0.05422 0.00000 -0.06336 -0.06322 2.78571 R4 2.10354 -0.01703 0.00000 -0.01818 -0.01818 2.08536 R5 1.92898 -0.00171 0.00000 -0.00136 -0.00136 1.92762 R6 1.92898 -0.00171 0.00000 -0.00136 -0.00136 1.92762 R7 2.80299 0.00220 0.00000 0.01034 0.01007 2.81306 A1 2.02937 -0.00790 0.00000 -0.00478 -0.00496 2.02441 A2 2.02937 -0.00790 0.00000 -0.00478 -0.00496 2.02441 A3 2.07960 0.00968 0.00000 0.01477 0.01478 2.09438 A4 2.02538 -0.00641 0.00000 -0.01571 -0.01570 2.00968 A5 2.02538 -0.00641 0.00000 -0.01571 -0.01570 2.00968 A6 1.93573 -0.00502 0.00000 -0.00770 -0.00770 1.92803 A7 1.93573 -0.00502 0.00000 -0.00770 -0.00770 1.92803 A8 1.80641 0.00716 0.00000 0.01936 0.01937 1.82577 D1 -2.72378 -0.00904 0.00000 -0.00818 -0.00847 -2.73225 D2 1.56236 -0.01185 0.00000 -0.02275 -0.02303 1.53933 D3 -1.56236 0.01185 0.00000 0.02275 0.02303 -1.53933 D4 2.72378 0.00904 0.00000 0.00818 0.00847 2.73225 D5 0.99852 0.00140 0.00000 0.00728 0.00728 1.00580 D6 -0.99852 -0.00140 0.00000 -0.00728 -0.00728 -1.00580 Item Value Threshold Converged? Maximum Force 0.054222 0.000002 NO RMS Force 0.018775 0.000001 NO Maximum Displacement 0.047503 0.000006 NO RMS Displacement 0.026222 0.000004 NO Predicted change in Energy=-7.364220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003204 0.004973 0.001135 2 7 0 -0.003358 0.005213 1.420699 3 1 0 0.952230 0.012231 1.777498 4 1 0 -0.404847 -0.861969 1.777498 5 8 0 -1.222520 0.523386 -0.645073 6 8 0 0.028911 1.329531 -0.645073 7 1 0 0.514402 -0.798540 -0.550422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419564 0.000000 3 H 2.017021 1.020051 0.000000 4 H 2.017021 1.020051 1.614275 0.000000 5 O 1.474133 2.454032 3.295401 2.908031 0.000000 6 O 1.474133 2.454032 2.908031 3.295401 1.488606 7 H 1.103524 2.190757 2.503648 2.503648 2.184799 6 7 6 O 0.000000 7 H 2.184799 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316929 0.377677 0.000000 2 7 0 0.906091 1.098361 0.000000 3 1 0 0.953639 1.720271 0.807138 4 1 0 0.953639 1.720271 -0.807138 5 8 0 -0.316929 -0.894754 -0.744303 6 8 0 -0.316929 -0.894754 0.744303 7 1 0 -1.277469 0.920934 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6466012 7.2076868 6.1285273 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1062727532 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 1.02D-03 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000000 0.000000 0.001868 Ang= 0.21 deg. Initial guess 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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 symmetry-blocked form, NReq=48078769. 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) = -245.053151337 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031058896 0.048214748 -0.027524442 2 7 0.002943383 -0.004569206 -0.004341604 3 1 -0.000447634 0.003983899 -0.002805315 4 1 -0.003442346 0.002054771 -0.002805315 5 8 0.030874238 -0.022436986 0.018842911 6 8 0.007664039 -0.037388493 0.018842911 7 1 -0.006532784 0.010141267 -0.000209146 ------------------------------------------------------------------- Cartesian Forces: Max 0.048214748 RMS 0.019410523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042097233 RMS 0.014187846 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.81D-03 DEPred=-7.36D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.6818D-01 3.1834D-01 Trust test= 1.06D+00 RLast= 1.06D-01 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.200 exceeds DXMaxT= 0.168 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05250907 RMS(Int)= 0.00107977 Iteration 2 RMS(Cart)= 0.00034831 RMS(Int)= 0.00097529 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00097529 ClnCor: largest displacement from symmetrization is 4.99D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68259 -0.00995 -0.03269 0.00000 -0.03269 2.64989 R2 2.78571 -0.04210 -0.12644 0.00000 -0.12549 2.66022 R3 2.78571 -0.04210 -0.12644 0.00000 -0.12549 2.66022 R4 2.08536 -0.01034 -0.03637 0.00000 -0.03637 2.04899 R5 1.92762 -0.00137 -0.00272 0.00000 -0.00272 1.92490 R6 1.92762 -0.00137 -0.00272 0.00000 -0.00272 1.92490 R7 2.81306 0.00081 0.02013 0.00000 0.01834 2.83140 A1 2.02441 -0.00502 -0.00992 0.00000 -0.01107 2.01334 A2 2.02441 -0.00502 -0.00992 0.00000 -0.01107 2.01334 A3 2.09438 0.00544 0.02956 0.00000 0.02967 2.12405 A4 2.00968 -0.00453 -0.03140 0.00000 -0.03133 1.97835 A5 2.00968 -0.00453 -0.03140 0.00000 -0.03133 1.97835 A6 1.92803 -0.00262 -0.01539 0.00000 -0.01537 1.91266 A7 1.92803 -0.00262 -0.01539 0.00000 -0.01537 1.91266 A8 1.82577 0.00447 0.03873 0.00000 0.03877 1.86454 D1 -2.73225 -0.00762 -0.01693 0.00000 -0.01870 -2.75094 D2 1.53933 -0.00997 -0.04605 0.00000 -0.04780 1.49153 D3 -1.53933 0.00997 0.04605 0.00000 0.04780 -1.49153 D4 2.73225 0.00762 0.01693 0.00000 0.01870 2.75094 D5 1.00580 0.00118 0.01456 0.00000 0.01455 1.02036 D6 -1.00580 -0.00118 -0.01456 0.00000 -0.01455 -1.02036 Item Value Threshold Converged? Maximum Force 0.042097 0.000002 NO RMS Force 0.014188 0.000001 NO Maximum Displacement 0.094757 0.000006 NO RMS Displacement 0.052618 0.000004 NO Predicted change in Energy=-9.035779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009598 0.014900 0.003145 2 7 0 -0.010008 0.015536 1.405409 3 1 0 0.949333 0.036640 1.747158 4 1 0 -0.425875 -0.849238 1.747158 5 8 0 -1.195991 0.473243 -0.600254 6 8 0 0.063599 1.284644 -0.600254 7 1 0 0.490155 -0.760900 -0.566100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.402263 0.000000 3 H 1.990378 1.018613 0.000000 4 H 1.990378 1.018613 1.635841 0.000000 5 O 1.407728 2.374602 3.209888 2.802210 0.000000 6 O 1.407728 2.374602 2.802210 3.209888 1.498312 7 H 1.084279 2.177123 2.489594 2.489594 2.089824 6 7 6 O 0.000000 7 H 2.089824 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312816 0.342707 0.000000 2 7 0 0.896836 1.051992 -0.000000 3 1 0 0.937509 1.657735 0.817921 4 1 0 0.937509 1.657735 -0.817921 5 8 0 -0.312816 -0.849124 -0.749156 6 8 0 -0.312816 -0.849124 0.749156 7 1 0 -1.270927 0.850333 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7506134 7.7843853 6.4843197 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.0521844579 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 8.69D-04 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000000 -0.000000 0.004097 Ang= 0.47 deg. Initial guess 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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 symmetry-blocked form, NReq=48078769. 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) = -245.061171568 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015513866 0.024083185 -0.015679069 2 7 0.004771698 -0.007407418 0.008509736 3 1 -0.001037988 0.000882228 0.001175746 4 1 -0.000374119 0.001309878 0.001175746 5 8 0.007217407 -0.005770250 0.002866941 6 8 0.002269814 -0.008957382 0.002866941 7 1 0.002667054 -0.004140242 -0.000916041 ------------------------------------------------------------------- Cartesian Forces: Max 0.024083185 RMS 0.008267406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010857945 RMS 0.004376299 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01319 0.04361 0.04779 0.15936 0.16000 Eigenvalues --- 0.16110 0.16577 0.21492 0.26873 0.31458 Eigenvalues --- 0.31594 0.33059 0.44200 0.44215 0.44374 RFO step: Lambda=-1.46622492D-03 EMin= 1.31855213D-02 Quartic linear search produced a step of 0.14661. Iteration 1 RMS(Cart)= 0.01480189 RMS(Int)= 0.00044869 Iteration 2 RMS(Cart)= 0.00024913 RMS(Int)= 0.00038486 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00038486 ClnCor: largest displacement from symmetrization is 1.67D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64989 0.01086 -0.00479 0.03205 0.02725 2.67715 R2 2.66022 -0.00911 -0.01840 -0.02289 -0.04094 2.61928 R3 2.66022 -0.00911 -0.01840 -0.02289 -0.04094 2.61928 R4 2.04899 0.00467 -0.00533 0.01963 0.01430 2.06329 R5 1.92490 -0.00056 -0.00040 -0.00115 -0.00155 1.92335 R6 1.92490 -0.00056 -0.00040 -0.00115 -0.00155 1.92335 R7 2.83140 -0.00015 0.00269 0.00671 0.00876 2.84016 A1 2.01334 0.00272 -0.00162 0.02163 0.01955 2.03289 A2 2.01334 0.00272 -0.00162 0.02163 0.01955 2.03289 A3 2.12405 -0.00436 0.00435 -0.03365 -0.02932 2.09473 A4 1.97835 -0.00040 -0.00459 0.00167 -0.00294 1.97541 A5 1.97835 -0.00040 -0.00459 0.00167 -0.00294 1.97541 A6 1.91266 0.00235 -0.00225 0.02359 0.02104 1.93369 A7 1.91266 0.00235 -0.00225 0.02359 0.02104 1.93369 A8 1.86454 -0.00092 0.00568 0.00016 0.00526 1.86980 D1 -2.75094 -0.00259 -0.00274 -0.00169 -0.00486 -2.75580 D2 1.49153 -0.00420 -0.00701 -0.02924 -0.03699 1.45454 D3 -1.49153 0.00420 0.00701 0.02924 0.03699 -1.45454 D4 2.75094 0.00259 0.00274 0.00169 0.00486 2.75580 D5 1.02036 0.00080 0.00213 0.01378 0.01607 1.03642 D6 -1.02036 -0.00080 -0.00213 -0.01378 -0.01607 -1.03642 Item Value Threshold Converged? Maximum Force 0.010858 0.000002 NO RMS Force 0.004376 0.000001 NO Maximum Displacement 0.031526 0.000006 NO RMS Displacement 0.014702 0.000004 NO Predicted change in Energy=-9.606404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020345 0.031583 -0.007833 2 7 0 -0.004168 0.006471 1.408537 3 1 0 0.950725 0.036208 1.759539 4 1 0 -0.426057 -0.850685 1.759539 5 8 0 -1.193650 0.465326 -0.604817 6 8 0 0.069839 1.279238 -0.604817 7 1 0 0.485270 -0.753316 -0.573884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.416684 0.000000 3 H 2.016581 1.017796 0.000000 4 H 2.016581 1.017796 1.637714 0.000000 5 O 1.386062 2.383067 3.220662 2.812697 0.000000 6 O 1.386062 2.383067 2.812697 3.220662 1.502950 7 H 1.091846 2.178719 2.506962 2.506962 2.074806 6 7 6 O 0.000000 7 H 2.074806 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310663 0.317293 0.000000 2 7 0 0.890177 1.068944 0.000000 3 1 0 0.939313 1.671410 0.818857 4 1 0 0.939313 1.671410 -0.818857 5 8 0 -0.310663 -0.847375 -0.751475 6 8 0 -0.310663 -0.847375 0.751475 7 1 0 -1.275270 0.828822 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8658082 7.7778960 6.4486281 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.2452746348 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 8.71D-04 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.000000 0.000000 -0.003609 Ang= -0.41 deg. Initial guess 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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 symmetry-blocked form, NReq=48078769. 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) = -245.062087883 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460221 0.000714431 -0.001761089 2 7 0.001598587 -0.002481590 0.003038738 3 1 -0.000752061 0.000673565 -0.001072155 4 1 -0.000302347 0.000963261 -0.001072155 5 8 -0.001819110 0.000081320 -0.000287946 6 8 0.000678089 0.001689962 -0.000287946 7 1 0.001057063 -0.001640948 0.001442554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038738 RMS 0.001359226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002357914 RMS 0.000992113 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.16D-04 DEPred=-9.61D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.8284D-01 3.0352D-01 Trust test= 9.54D-01 RLast= 1.01D-01 DXMaxT set to 2.83D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01319 0.04518 0.04566 0.13681 0.16000 Eigenvalues --- 0.16442 0.18057 0.21594 0.28956 0.31594 Eigenvalues --- 0.32310 0.34735 0.42960 0.44215 0.44502 RFO step: Lambda=-9.74920835D-05 EMin= 1.31855213D-02 Quartic linear search produced a step of 0.01296. Iteration 1 RMS(Cart)= 0.00579979 RMS(Int)= 0.00003494 Iteration 2 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 ClnCor: largest displacement from symmetrization is 2.12D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67715 0.00092 0.00035 0.00231 0.00267 2.67981 R2 2.61928 0.00117 -0.00053 0.00115 0.00063 2.61991 R3 2.61928 0.00117 -0.00053 0.00115 0.00063 2.61991 R4 2.06329 0.00092 0.00019 0.00267 0.00286 2.06615 R5 1.92335 -0.00106 -0.00002 -0.00241 -0.00243 1.92093 R6 1.92335 -0.00106 -0.00002 -0.00241 -0.00243 1.92093 R7 2.84016 0.00095 0.00011 0.00360 0.00370 2.84386 A1 2.03289 0.00053 0.00025 0.00287 0.00311 2.03600 A2 2.03289 0.00053 0.00025 0.00287 0.00311 2.03600 A3 2.09473 -0.00236 -0.00038 -0.01440 -0.01478 2.07995 A4 1.97541 0.00141 -0.00004 0.00839 0.00835 1.98376 A5 1.97541 0.00141 -0.00004 0.00839 0.00835 1.98376 A6 1.93369 -0.00091 0.00027 -0.00440 -0.00413 1.92956 A7 1.93369 -0.00091 0.00027 -0.00440 -0.00413 1.92956 A8 1.86980 0.00111 0.00007 0.00932 0.00938 1.87918 D1 -2.75580 -0.00000 -0.00006 0.00127 0.00120 -2.75460 D2 1.45454 -0.00023 -0.00048 -0.00470 -0.00519 1.44934 D3 -1.45454 0.00023 0.00048 0.00470 0.00519 -1.44934 D4 2.75580 0.00000 0.00006 -0.00127 -0.00120 2.75460 D5 1.03642 0.00011 0.00021 0.00299 0.00320 1.03962 D6 -1.03642 -0.00011 -0.00021 -0.00299 -0.00320 -1.03962 Item Value Threshold Converged? Maximum Force 0.002358 0.000002 NO RMS Force 0.000992 0.000001 NO Maximum Displacement 0.018375 0.000006 NO RMS Displacement 0.005808 0.000004 NO Predicted change in Energy=-4.898240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021982 0.034125 -0.007897 2 7 0 -0.003092 0.004800 1.409770 3 1 0 0.952570 0.036644 1.754717 4 1 0 -0.427217 -0.852185 1.754717 5 8 0 -1.195780 0.466825 -0.605442 6 8 0 0.069355 1.281798 -0.605442 7 1 0 0.487760 -0.757181 -0.564161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.418096 0.000000 3 H 2.014092 1.016510 0.000000 4 H 2.014092 1.016510 1.641289 0.000000 5 O 1.386395 2.386850 3.220375 2.810842 0.000000 6 O 1.386395 2.386850 2.810842 3.220375 1.504907 7 H 1.093358 2.172085 2.494675 2.494675 2.081875 6 7 6 O 0.000000 7 H 2.081875 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309931 0.315472 -0.000000 2 7 0 0.888938 1.072908 -0.000000 3 1 0 0.933161 1.671139 0.820645 4 1 0 0.933161 1.671139 -0.820645 5 8 0 -0.309931 -0.848961 -0.752454 6 8 0 -0.309931 -0.848961 0.752454 7 1 0 -1.270397 0.837906 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8429628 7.7639197 6.4327307 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.1561321519 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 8.79D-04 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000777 Ang= -0.09 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48078769. 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) = -245.062147648 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129511 -0.000201049 -0.001101531 2 7 0.000259738 -0.000403208 0.000998076 3 1 -0.000110726 0.000140944 -0.000190841 4 1 -0.000082551 0.000159094 -0.000190841 5 8 -0.000568293 0.000010928 0.000002821 6 8 0.000225017 0.000521961 0.000002821 7 1 0.000147304 -0.000228670 0.000479496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101531 RMS 0.000413114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619090 RMS 0.000259052 Search for a local minimum. Step number 5 out of a maximum of 50 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 1 2 3 4 5 DE= -5.98D-05 DEPred=-4.90D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 4.7568D-01 7.4589D-02 Trust test= 1.22D+00 RLast= 2.49D-02 DXMaxT set to 2.83D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.01319 0.04454 0.04645 0.11900 0.16000 Eigenvalues --- 0.16534 0.17463 0.21631 0.28924 0.31594 Eigenvalues --- 0.32353 0.34208 0.41748 0.44215 0.44859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.84965173D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29667 -0.29667 Iteration 1 RMS(Cart)= 0.00153415 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 ClnCor: largest displacement from symmetrization is 3.41D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67981 0.00062 0.00079 0.00129 0.00208 2.68189 R2 2.61991 0.00029 0.00019 0.00014 0.00033 2.62024 R3 2.61991 0.00029 0.00019 0.00014 0.00033 2.62024 R4 2.06615 -0.00001 0.00085 -0.00086 -0.00001 2.06614 R5 1.92093 -0.00016 -0.00072 0.00020 -0.00053 1.92040 R6 1.92093 -0.00016 -0.00072 0.00020 -0.00053 1.92040 R7 2.84386 0.00035 0.00110 0.00043 0.00152 2.84539 A1 2.03600 -0.00004 0.00092 -0.00094 -0.00001 2.03599 A2 2.03600 -0.00004 0.00092 -0.00094 -0.00001 2.03599 A3 2.07995 -0.00047 -0.00439 0.00024 -0.00415 2.07580 A4 1.98376 0.00041 0.00248 0.00072 0.00319 1.98695 A5 1.98376 0.00041 0.00248 0.00072 0.00319 1.98695 A6 1.92956 -0.00017 -0.00123 0.00025 -0.00098 1.92858 A7 1.92956 -0.00017 -0.00123 0.00025 -0.00098 1.92858 A8 1.87918 0.00022 0.00278 -0.00015 0.00263 1.88181 D1 -2.75460 0.00003 0.00036 0.00035 0.00071 -2.75390 D2 1.44934 -0.00002 -0.00154 0.00022 -0.00132 1.44802 D3 -1.44934 0.00002 0.00154 -0.00022 0.00132 -1.44802 D4 2.75460 -0.00003 -0.00036 -0.00035 -0.00071 2.75390 D5 1.03962 0.00003 0.00095 0.00006 0.00101 1.04063 D6 -1.03962 -0.00003 -0.00095 -0.00006 -0.00101 -1.04063 Item Value Threshold Converged? Maximum Force 0.000619 0.000002 NO RMS Force 0.000259 0.000001 NO Maximum Displacement 0.004690 0.000006 NO RMS Displacement 0.001534 0.000004 NO Predicted change in Energy=-3.924946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022243 0.034529 -0.008617 2 7 0 -0.002757 0.004280 1.410122 3 1 0 0.953080 0.036895 1.753690 4 1 0 -0.427656 -0.852546 1.753690 5 8 0 -1.196570 0.467308 -0.605471 6 8 0 0.069242 1.282717 -0.605471 7 1 0 0.488517 -0.758357 -0.561679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419195 0.000000 3 H 2.014196 1.016232 0.000000 4 H 2.014196 1.016232 1.642418 0.000000 5 O 1.386570 2.387928 3.220542 2.810495 0.000000 6 O 1.386570 2.387928 2.810495 3.220542 1.505713 7 H 1.093353 2.170476 2.491822 2.491822 2.084153 6 7 6 O 0.000000 7 H 2.084153 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310209 0.315205 0.000000 2 7 0 0.889521 1.073336 0.000000 3 1 0 0.933242 1.670355 0.821209 4 1 0 0.933242 1.670355 -0.821209 5 8 0 -0.310209 -0.849176 -0.752857 6 8 0 -0.310209 -0.849176 0.752857 7 1 0 -1.268541 0.841533 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8244714 7.7590630 6.4278605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.1152809407 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 8.81D-04 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000151 Ang= 0.02 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48078769. 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) = -245.062151788 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054186 -0.000084116 -0.000262761 2 7 -0.000066225 0.000102806 0.000121955 3 1 0.000017944 -0.000020626 0.000000834 4 1 0.000011361 -0.000024867 0.000000834 5 8 -0.000037842 -0.000016465 0.000050122 6 8 0.000030638 0.000027649 0.000050122 7 1 -0.000010062 0.000015620 0.000038891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262761 RMS 0.000075803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121713 RMS 0.000043042 Search for a local minimum. Step number 6 out of a maximum of 50 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 1 2 3 4 5 6 DE= -4.14D-06 DEPred=-3.92D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-03 DXNew= 4.7568D-01 2.3324D-02 Trust test= 1.05D+00 RLast= 7.77D-03 DXMaxT set to 2.83D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01319 0.04579 0.04669 0.11491 0.16000 Eigenvalues --- 0.16541 0.16693 0.21642 0.29190 0.31594 Eigenvalues --- 0.31653 0.35115 0.41316 0.44215 0.45285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.69426264D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18120 -0.23021 0.04901 Iteration 1 RMS(Cart)= 0.00016559 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 8.52D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68189 0.00012 0.00025 0.00016 0.00041 2.68230 R2 2.62024 -0.00002 0.00003 -0.00012 -0.00009 2.62015 R3 2.62024 -0.00002 0.00003 -0.00012 -0.00009 2.62015 R4 2.06614 -0.00004 -0.00014 0.00003 -0.00011 2.06603 R5 1.92040 0.00002 0.00002 0.00000 0.00003 1.92043 R6 1.92040 0.00002 0.00002 0.00000 0.00003 1.92043 R7 2.84539 0.00006 0.00009 0.00011 0.00021 2.84559 A1 2.03599 -0.00008 -0.00016 -0.00024 -0.00039 2.03560 A2 2.03599 -0.00008 -0.00016 -0.00024 -0.00039 2.03560 A3 2.07580 0.00002 -0.00003 -0.00001 -0.00003 2.07576 A4 1.98695 0.00005 0.00017 0.00021 0.00038 1.98733 A5 1.98695 0.00005 0.00017 0.00021 0.00038 1.98733 A6 1.92858 -0.00001 0.00003 -0.00025 -0.00022 1.92836 A7 1.92858 -0.00001 0.00003 -0.00025 -0.00022 1.92836 A8 1.88181 -0.00001 0.00002 -0.00020 -0.00018 1.88163 D1 -2.75390 -0.00000 0.00007 -0.00026 -0.00019 -2.75408 D2 1.44802 0.00002 0.00002 0.00031 0.00032 1.44835 D3 -1.44802 -0.00002 -0.00002 -0.00031 -0.00032 -1.44835 D4 2.75390 0.00000 -0.00007 0.00026 0.00019 2.75408 D5 1.04063 -0.00001 0.00003 -0.00028 -0.00026 1.04038 D6 -1.04063 0.00001 -0.00003 0.00028 0.00026 -1.04038 Item Value Threshold Converged? Maximum Force 0.000122 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-8.319803D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022204 0.034469 -0.008805 2 7 0 -0.002858 0.004436 1.410158 3 1 0 0.953044 0.036870 1.753604 4 1 0 -0.427618 -0.852523 1.753604 5 8 0 -1.196624 0.467291 -0.605334 6 8 0 0.069280 1.282759 -0.605334 7 1 0 0.488595 -0.758477 -0.561632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419412 0.000000 3 H 2.014249 1.016246 0.000000 4 H 2.014249 1.016246 1.642330 0.000000 5 O 1.386522 2.387786 3.220392 2.810314 0.000000 6 O 1.386522 2.387786 2.810314 3.220392 1.505823 7 H 1.093297 2.170604 2.491708 2.491708 2.084318 6 7 6 O 0.000000 7 H 2.084318 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310367 0.315263 -0.000000 2 7 0 0.889898 1.072955 0.000000 3 1 0 0.933584 1.670060 0.821165 4 1 0 0.933584 1.670060 -0.821165 5 8 0 -0.310367 -0.849026 -0.752911 6 8 0 -0.310367 -0.849026 0.752911 7 1 0 -1.268388 0.842039 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8196149 7.7597448 6.4284321 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.1138847244 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 8.81D-04 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000138 Ang= 0.02 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48078769. 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) = -245.062151906 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012197 -0.000018934 -0.000053414 2 7 -0.000034122 0.000052971 0.000018991 3 1 0.000018670 -0.000016596 0.000007900 4 1 0.000007392 -0.000023861 0.000007900 5 8 -0.000005277 -0.000002545 0.000006502 6 8 0.000004499 0.000003753 0.000006502 7 1 -0.000003358 0.000005213 0.000005621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053414 RMS 0.000021030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034265 RMS 0.000011739 Search for a local minimum. Step number 7 out of a maximum of 50 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 1 2 3 4 5 6 7 DE= -1.19D-07 DEPred=-8.32D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.17D-03 DXMaxT set to 2.83D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.01319 0.03792 0.04671 0.11633 0.15696 Eigenvalues --- 0.16000 0.16796 0.21642 0.27205 0.31584 Eigenvalues --- 0.31594 0.34199 0.40537 0.44215 0.44437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.58476013D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.58733 -0.62236 0.03503 0.00000 Iteration 1 RMS(Cart)= 0.00008886 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.01D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68230 0.00003 0.00017 -0.00001 0.00016 2.68246 R2 2.62015 -0.00000 -0.00006 0.00005 -0.00002 2.62013 R3 2.62015 -0.00000 -0.00006 0.00005 -0.00002 2.62013 R4 2.06603 -0.00001 -0.00006 0.00002 -0.00004 2.06599 R5 1.92043 0.00002 0.00003 0.00003 0.00006 1.92049 R6 1.92043 0.00002 0.00003 0.00003 0.00006 1.92049 R7 2.84559 0.00001 0.00007 -0.00002 0.00005 2.84564 A1 2.03560 -0.00001 -0.00023 0.00013 -0.00010 2.03550 A2 2.03560 -0.00001 -0.00023 0.00013 -0.00010 2.03550 A3 2.07576 0.00001 0.00013 -0.00011 0.00001 2.07578 A4 1.98733 0.00001 0.00011 -0.00003 0.00008 1.98742 A5 1.98733 0.00001 0.00011 -0.00003 0.00008 1.98742 A6 1.92836 -0.00000 -0.00010 -0.00004 -0.00014 1.92823 A7 1.92836 -0.00000 -0.00010 -0.00004 -0.00014 1.92823 A8 1.88163 -0.00001 -0.00020 -0.00008 -0.00028 1.88135 D1 -2.75408 -0.00001 -0.00013 -0.00010 -0.00024 -2.75432 D2 1.44835 0.00001 0.00024 0.00004 0.00028 1.44863 D3 -1.44835 -0.00001 -0.00024 -0.00004 -0.00028 -1.44863 D4 2.75408 0.00001 0.00013 0.00010 0.00024 2.75432 D5 1.04038 -0.00001 -0.00019 -0.00007 -0.00026 1.04012 D6 -1.04038 0.00001 0.00019 0.00007 0.00026 -1.04012 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-1.284095D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022208 0.034475 -0.008842 2 7 0 -0.002936 0.004558 1.410207 3 1 0 0.953035 0.036780 1.753578 4 1 0 -0.427533 -0.852552 1.753578 5 8 0 -1.196638 0.467288 -0.605340 6 8 0 0.069288 1.282770 -0.605340 7 1 0 0.488606 -0.758495 -0.561579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419496 0.000000 3 H 2.014257 1.016279 0.000000 4 H 2.014257 1.016279 1.642217 0.000000 5 O 1.386514 2.387776 3.220392 2.810337 0.000000 6 O 1.386514 2.387776 2.810337 3.220392 1.505848 7 H 1.093275 2.170669 2.491607 2.491607 2.084347 6 7 6 O 0.000000 7 H 2.084347 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310404 0.315270 0.000000 2 7 0 0.890022 1.072862 -0.000000 3 1 0 0.933545 1.670113 0.821109 4 1 0 0.933545 1.670113 -0.821109 5 8 0 -0.310404 -0.849001 -0.752924 6 8 0 -0.310404 -0.849001 0.752924 7 1 0 -1.268350 0.842137 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8184392 7.7597153 6.4284640 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.1126218242 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 8.81D-04 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 Ang= 0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48078769. 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) = -245.062151922 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004683 0.000007269 0.000004334 2 7 -0.000006185 0.000009601 -0.000001531 3 1 0.000004306 -0.000004268 0.000000342 4 1 0.000002106 -0.000005685 0.000000342 5 8 0.000004594 -0.000000555 -0.000001142 6 8 -0.000001394 -0.000004413 -0.000001142 7 1 0.000001256 -0.000001949 -0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009601 RMS 0.000004096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004095 RMS 0.000002717 Search for a local minimum. Step number 8 out of a maximum of 50 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 1 2 3 4 5 6 7 8 DE= -1.56D-08 DEPred=-1.28D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.67D-04 DXMaxT set to 2.83D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.01319 0.02773 0.04671 0.11261 0.16000 Eigenvalues --- 0.16714 0.17421 0.21642 0.28939 0.31594 Eigenvalues --- 0.32209 0.34096 0.40888 0.43001 0.44215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-9.85216595D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.28177 -0.28177 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003643 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.03D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68246 -0.00000 0.00004 -0.00003 0.00002 2.68247 R2 2.62013 -0.00000 -0.00000 -0.00001 -0.00001 2.62012 R3 2.62013 -0.00000 -0.00000 -0.00001 -0.00001 2.62012 R4 2.06599 0.00000 -0.00001 0.00002 0.00000 2.06599 R5 1.92049 0.00000 0.00002 -0.00000 0.00002 1.92050 R6 1.92049 0.00000 0.00002 -0.00000 0.00002 1.92050 R7 2.84564 -0.00000 0.00001 -0.00001 -0.00000 2.84564 A1 2.03550 0.00000 -0.00003 0.00004 0.00001 2.03551 A2 2.03550 0.00000 -0.00003 0.00004 0.00001 2.03551 A3 2.07578 -0.00000 0.00000 -0.00002 -0.00001 2.07576 A4 1.98742 -0.00000 0.00002 -0.00002 0.00000 1.98742 A5 1.98742 -0.00000 0.00002 -0.00002 0.00000 1.98742 A6 1.92823 -0.00000 -0.00004 -0.00001 -0.00005 1.92817 A7 1.92823 -0.00000 -0.00004 -0.00001 -0.00005 1.92817 A8 1.88135 -0.00000 -0.00008 0.00000 -0.00008 1.88127 D1 -2.75432 -0.00000 -0.00007 -0.00002 -0.00009 -2.75441 D2 1.44863 0.00000 0.00008 -0.00000 0.00008 1.44870 D3 -1.44863 -0.00000 -0.00008 0.00000 -0.00008 -1.44870 D4 2.75432 0.00000 0.00007 0.00002 0.00009 2.75441 D5 1.04012 -0.00000 -0.00007 -0.00001 -0.00008 1.04004 D6 -1.04012 0.00000 0.00007 0.00001 0.00008 -1.04004 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-9.299916D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022219 0.034492 -0.008831 2 7 0 -0.002960 0.004595 1.410227 3 1 0 0.953037 0.036746 1.753557 4 1 0 -0.427502 -0.852568 1.753557 5 8 0 -1.196636 0.467286 -0.605353 6 8 0 0.069290 1.282767 -0.605353 7 1 0 0.488605 -0.758493 -0.561541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419504 0.000000 3 H 2.014234 1.016287 0.000000 4 H 2.014234 1.016287 1.642184 0.000000 5 O 1.386508 2.387783 3.220390 2.810344 0.000000 6 O 1.386508 2.387783 2.810344 3.220390 1.505848 7 H 1.093277 2.170671 2.491542 2.491542 2.084344 6 7 6 O 0.000000 7 H 2.084344 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310398 0.315259 0.000000 2 7 0 0.890026 1.072867 -0.000000 3 1 0 0.933460 1.670162 0.821092 4 1 0 0.933460 1.670162 -0.821092 5 8 0 -0.310398 -0.849005 -0.752924 6 8 0 -0.310398 -0.849005 0.752924 7 1 0 -1.268346 0.842128 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8185412 7.7596866 6.4284440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.1126107439 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 8.81D-04 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 Ang= -0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48078769. 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) = -245.062151923 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001912 0.000002968 0.000004828 2 7 -0.000000456 0.000000708 -0.000001064 3 1 0.000000916 -0.000000599 -0.000000060 4 1 0.000000166 -0.000001082 -0.000000060 5 8 0.000001427 0.000000403 -0.000001571 6 8 -0.000000957 -0.000001133 -0.000001571 7 1 0.000000815 -0.000001266 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004828 RMS 0.000001572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002622 RMS 0.000001219 Search for a local minimum. Step number 9 out of a maximum of 50 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 1 2 3 4 5 6 7 8 9 DE= -1.05D-09 DEPred=-9.30D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.31D-04 DXMaxT set to 2.83D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.01319 0.02484 0.04671 0.11403 0.15732 Eigenvalues --- 0.16000 0.16667 0.21642 0.28507 0.31592 Eigenvalues --- 0.31594 0.34919 0.40720 0.42637 0.44215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.38204481D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31855213D-02 Quartic linear search produced a step of 0.48780. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68247 -0.00000 0.00001 -0.00001 0.00000 2.68248 R2 2.62012 0.00000 -0.00001 0.00000 -0.00000 2.62012 R3 2.62012 0.00000 -0.00001 0.00000 -0.00000 2.62012 R4 2.06599 0.00000 0.00000 0.00000 0.00000 2.06600 R5 1.92050 0.00000 0.00001 -0.00000 0.00001 1.92051 R6 1.92050 0.00000 0.00001 -0.00000 0.00001 1.92051 R7 2.84564 -0.00000 -0.00000 -0.00000 -0.00000 2.84564 A1 2.03551 0.00000 0.00000 0.00001 0.00001 2.03552 A2 2.03551 0.00000 0.00000 0.00001 0.00001 2.03552 A3 2.07576 -0.00000 -0.00001 -0.00000 -0.00001 2.07575 A4 1.98742 -0.00000 0.00000 -0.00000 -0.00000 1.98741 A5 1.98742 -0.00000 0.00000 -0.00000 -0.00000 1.98741 A6 1.92817 -0.00000 -0.00003 -0.00000 -0.00003 1.92815 A7 1.92817 -0.00000 -0.00003 -0.00000 -0.00003 1.92815 A8 1.88127 0.00000 -0.00004 0.00000 -0.00004 1.88123 D1 -2.75441 -0.00000 -0.00004 -0.00000 -0.00004 -2.75445 D2 1.44870 0.00000 0.00004 -0.00000 0.00004 1.44874 D3 -1.44870 -0.00000 -0.00004 0.00000 -0.00004 -1.44874 D4 2.75441 0.00000 0.00004 0.00000 0.00004 2.75445 D5 1.04004 -0.00000 -0.00004 0.00000 -0.00004 1.04000 D6 -1.04004 0.00000 0.00004 -0.00000 0.00004 -1.04000 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.261249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022226 0.034502 -0.008821 2 7 0 -0.002971 0.004612 1.410238 3 1 0 0.953039 0.036727 1.753546 4 1 0 -0.427486 -0.852577 1.753546 5 8 0 -1.196635 0.467286 -0.605364 6 8 0 0.069289 1.282767 -0.605364 7 1 0 0.488604 -0.758492 -0.561519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419505 0.000000 3 H 2.014220 1.016291 0.000000 4 H 2.014220 1.016291 1.642167 0.000000 5 O 1.386507 2.387793 3.220394 2.810353 0.000000 6 O 1.386507 2.387793 2.810353 3.220394 1.505846 7 H 1.093280 2.170668 2.491505 2.491505 2.084342 6 7 6 O 0.000000 7 H 2.084342 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310392 0.315252 0.000000 2 7 0 0.890022 1.072881 -0.000000 3 1 0 0.933406 1.670196 0.821084 4 1 0 0.933406 1.670196 -0.821084 5 8 0 -0.310392 -0.849012 -0.752923 6 8 0 -0.310392 -0.849012 0.752923 7 1 0 -1.268345 0.842117 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8186901 7.7596375 6.4284085 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.1125376078 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 8.81D-04 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 Ang= -0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48078769. 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) = -245.062151923 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000348 0.000000540 0.000000734 2 7 0.000001388 -0.000002155 -0.000000231 3 1 -0.000000282 0.000001256 -0.000000041 4 1 -0.000001027 0.000000776 -0.000000041 5 8 0.000000242 0.000000017 -0.000000287 6 8 -0.000000116 -0.000000213 -0.000000287 7 1 0.000000143 -0.000000222 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002155 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000630 RMS 0.000000342 Search for a local minimum. Step number 10 out of a maximum of 50 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 1 2 3 4 5 6 7 8 9 10 DE= -7.99D-12 DEPred=-6.26D-11 R= 1.28D-01 Trust test= 1.28D-01 RLast= 1.12D-04 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.01319 0.02489 0.04671 0.11414 0.14571 Eigenvalues --- 0.16000 0.16748 0.21642 0.26604 0.31594 Eigenvalues --- 0.31671 0.34148 0.40800 0.42637 0.44215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.37704438D-11. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31855213D-02 Quartic linear search produced a step of -0.55467. Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.05D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68248 -0.00000 -0.00000 -0.00001 -0.00001 2.68247 R2 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R3 2.62012 0.00000 0.00000 0.00000 0.00000 2.62012 R4 2.06600 0.00000 -0.00000 0.00000 0.00000 2.06600 R5 1.92051 -0.00000 -0.00000 -0.00000 -0.00000 1.92051 R6 1.92051 -0.00000 -0.00000 -0.00000 -0.00000 1.92051 R7 2.84564 -0.00000 0.00000 -0.00000 -0.00000 2.84563 A1 2.03552 0.00000 -0.00001 0.00001 0.00000 2.03552 A2 2.03552 0.00000 -0.00001 0.00001 0.00000 2.03552 A3 2.07575 -0.00000 0.00001 -0.00000 0.00000 2.07576 A4 1.98741 -0.00000 0.00000 -0.00000 -0.00000 1.98741 A5 1.98741 -0.00000 0.00000 -0.00000 -0.00000 1.98741 A6 1.92815 0.00000 0.00001 0.00000 0.00002 1.92816 A7 1.92815 0.00000 0.00001 0.00000 0.00002 1.92816 A8 1.88123 0.00000 0.00002 0.00001 0.00003 1.88127 D1 -2.75445 0.00000 0.00002 0.00001 0.00003 -2.75442 D2 1.44874 -0.00000 -0.00002 -0.00001 -0.00003 1.44871 D3 -1.44874 0.00000 0.00002 0.00001 0.00003 -1.44871 D4 2.75445 -0.00000 -0.00002 -0.00001 -0.00003 2.75442 D5 1.04000 0.00000 0.00002 0.00001 0.00003 1.04003 D6 -1.04000 -0.00000 -0.00002 -0.00001 -0.00003 -1.04003 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.793480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022223 0.034498 -0.008824 2 7 0 -0.002962 0.004598 1.410232 3 1 0 0.953041 0.036740 1.753553 4 1 0 -0.427499 -0.852573 1.753553 5 8 0 -1.196635 0.467287 -0.605360 6 8 0 0.069288 1.282767 -0.605360 7 1 0 0.488604 -0.758491 -0.561531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419501 0.000000 3 H 2.014228 1.016289 0.000000 4 H 2.014228 1.016289 1.642184 0.000000 5 O 1.386508 2.387792 3.220395 2.810351 0.000000 6 O 1.386508 2.387792 2.810351 3.220395 1.505845 7 H 1.093280 2.170665 2.491527 2.491527 2.084342 6 7 6 O 0.000000 7 H 2.084342 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310392 0.315254 -0.000000 2 7 0 0.890017 1.072882 0.000000 3 1 0 0.933430 1.670181 0.821092 4 1 0 0.933430 1.670181 -0.821092 5 8 0 -0.310392 -0.849011 -0.752923 6 8 0 -0.310392 -0.849011 0.752923 7 1 0 -1.268347 0.842116 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8186970 7.7596461 6.4284116 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.1125779979 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 8.81D-04 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= 0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48078769. 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) = -245.062151923 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000118 -0.000000183 0.000000043 2 7 -0.000000701 0.000001088 0.000000250 3 1 -0.000000082 -0.000000415 -0.000000017 4 1 0.000000412 -0.000000097 -0.000000017 5 8 0.000000215 -0.000000051 -0.000000206 6 8 -0.000000043 -0.000000217 -0.000000206 7 1 0.000000080 -0.000000124 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001088 RMS 0.000000336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000187 Search for a local minimum. Step number 11 out of a maximum of 50 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 1 2 3 4 5 6 7 8 9 10 11 DE= -5.28D-11 DEPred=-2.79D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 8.84D-05 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.01319 0.02492 0.04671 0.11297 0.14561 Eigenvalues --- 0.16000 0.16743 0.21642 0.25950 0.31594 Eigenvalues --- 0.31659 0.34240 0.40815 0.42762 0.44215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.06258640D-11. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31855213D-02 Quartic linear search produced a step of -0.22423. Iteration 1 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68247 0.00000 0.00000 -0.00000 0.00000 2.68247 R2 2.62012 0.00000 -0.00000 0.00000 -0.00000 2.62012 R3 2.62012 0.00000 -0.00000 0.00000 -0.00000 2.62012 R4 2.06600 -0.00000 -0.00000 0.00000 0.00000 2.06600 R5 1.92051 -0.00000 0.00000 -0.00000 0.00000 1.92051 R6 1.92051 -0.00000 0.00000 -0.00000 0.00000 1.92051 R7 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 A1 2.03552 0.00000 -0.00000 0.00000 0.00000 2.03552 A2 2.03552 0.00000 -0.00000 0.00000 0.00000 2.03552 A3 2.07576 -0.00000 -0.00000 -0.00000 -0.00000 2.07575 A4 1.98741 -0.00000 0.00000 -0.00000 0.00000 1.98741 A5 1.98741 -0.00000 0.00000 -0.00000 0.00000 1.98741 A6 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A7 1.92816 -0.00000 -0.00000 -0.00000 -0.00000 1.92816 A8 1.88127 -0.00000 -0.00001 0.00000 -0.00001 1.88126 D1 -2.75442 -0.00000 -0.00001 -0.00000 -0.00001 -2.75443 D2 1.44871 0.00000 0.00001 -0.00000 0.00001 1.44871 D3 -1.44871 -0.00000 -0.00001 0.00000 -0.00001 -1.44871 D4 2.75442 0.00000 0.00001 0.00000 0.00001 2.75443 D5 1.04003 -0.00000 -0.00001 -0.00000 -0.00001 1.04002 D6 -1.04003 0.00000 0.00001 0.00000 0.00001 -1.04002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.116075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022224 0.034500 -0.008823 2 7 0 -0.002964 0.004601 1.410234 3 1 0 0.953040 0.036737 1.753551 4 1 0 -0.427496 -0.852574 1.753551 5 8 0 -1.196635 0.467287 -0.605362 6 8 0 0.069288 1.282767 -0.605362 7 1 0 0.488604 -0.758491 -0.561527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419502 0.000000 3 H 2.014226 1.016289 0.000000 4 H 2.014226 1.016289 1.642180 0.000000 5 O 1.386508 2.387792 3.220395 2.810351 0.000000 6 O 1.386508 2.387792 2.810351 3.220395 1.505845 7 H 1.093280 2.170665 2.491521 2.491521 2.084342 6 7 6 O 0.000000 7 H 2.084342 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310392 0.315253 0.000000 2 7 0 0.890017 1.072883 -0.000000 3 1 0 0.933423 1.670186 0.821090 4 1 0 0.933423 1.670186 -0.821090 5 8 0 -0.310392 -0.849012 -0.752922 6 8 0 -0.310392 -0.849012 0.752922 7 1 0 -1.268346 0.842116 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8187079 7.7596414 6.4284090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.1125704051 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 8.81D-04 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= -0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=48078769. 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) = -245.062151923 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000118 -0.000000184 -0.000000271 2 7 -0.000000397 0.000000616 0.000000100 3 1 0.000000009 -0.000000058 0.000000118 4 1 0.000000049 -0.000000032 0.000000118 5 8 0.000000097 -0.000000104 -0.000000124 6 8 0.000000055 -0.000000131 -0.000000124 7 1 0.000000069 -0.000000107 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000616 RMS 0.000000198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000082 Search for a local minimum. Step number 12 out of a maximum of 50 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 1 2 3 4 5 6 7 8 9 10 12 DE= -3.38D-12 DEPred=-1.12D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 2.01D-05 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.01319 0.02494 0.04671 0.11267 0.14828 Eigenvalues --- 0.16000 0.16529 0.21642 0.25931 0.31594 Eigenvalues --- 0.31696 0.34488 0.40707 0.42800 0.44215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.58525935D-12. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31855213D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.34D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68247 0.00000 0.00000 0.00000 0.00000 2.68247 R2 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R3 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R4 2.06600 -0.00000 0.00000 -0.00000 -0.00000 2.06600 R5 1.92051 0.00000 0.00000 0.00000 0.00000 1.92051 R6 1.92051 0.00000 0.00000 0.00000 0.00000 1.92051 R7 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 A1 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 A2 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 A3 2.07575 -0.00000 0.00000 -0.00000 -0.00000 2.07575 A4 1.98741 0.00000 0.00000 0.00000 0.00000 1.98741 A5 1.98741 0.00000 0.00000 0.00000 0.00000 1.98741 A6 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A7 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A8 1.88126 -0.00000 0.00000 -0.00000 -0.00000 1.88126 D1 -2.75443 -0.00000 0.00000 -0.00000 -0.00000 -2.75443 D2 1.44871 0.00000 0.00000 0.00000 0.00000 1.44872 D3 -1.44871 -0.00000 0.00000 -0.00000 -0.00000 -1.44872 D4 2.75443 0.00000 0.00000 0.00000 0.00000 2.75443 D5 1.04002 -0.00000 0.00000 -0.00000 -0.00000 1.04002 D6 -1.04002 0.00000 0.00000 0.00000 0.00000 -1.04002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.864533D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0163 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0163 -DE/DX = 0.0 ! ! R7 R(5,6) 1.5058 -DE/DX = 0.0 ! ! A1 A(2,1,5) 116.6268 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.6268 -DE/DX = 0.0 ! ! A3 A(2,1,7) 118.932 -DE/DX = 0.0 ! ! A4 A(5,1,7) 113.8701 -DE/DX = 0.0 ! ! A5 A(6,1,7) 113.8701 -DE/DX = 0.0 ! ! A6 A(1,2,3) 110.4754 -DE/DX = 0.0 ! ! A7 A(1,2,4) 110.4754 -DE/DX = 0.0 ! ! A8 A(3,2,4) 107.7883 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -157.8172 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 83.0051 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -83.0051 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 157.8172 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 59.5888 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -59.5888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022224 0.034500 -0.008823 2 7 0 -0.002964 0.004601 1.410234 3 1 0 0.953040 0.036737 1.753551 4 1 0 -0.427496 -0.852574 1.753551 5 8 0 -1.196635 0.467287 -0.605362 6 8 0 0.069288 1.282767 -0.605362 7 1 0 0.488604 -0.758491 -0.561527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419502 0.000000 3 H 2.014226 1.016289 0.000000 4 H 2.014226 1.016289 1.642180 0.000000 5 O 1.386508 2.387792 3.220395 2.810351 0.000000 6 O 1.386508 2.387792 2.810351 3.220395 1.505845 7 H 1.093280 2.170665 2.491521 2.491521 2.084342 6 7 6 O 0.000000 7 H 2.084342 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310392 0.315253 0.000000 2 7 0 0.890017 1.072883 -0.000000 3 1 0 0.933423 1.670186 0.821090 4 1 0 0.933423 1.670186 -0.821090 5 8 0 -0.310392 -0.849012 -0.752922 6 8 0 -0.310392 -0.849012 0.752922 7 1 0 -1.268346 0.842116 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8187079 7.7596414 6.4284090 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20906 -19.20899 -14.33406 -10.32897 -1.20399 Alpha occ. eigenvalues -- -0.92451 -0.88809 -0.65854 -0.55922 -0.52721 Alpha occ. eigenvalues -- -0.51879 -0.44554 -0.40801 -0.37190 -0.29462 Alpha occ. eigenvalues -- -0.28791 Alpha virt. eigenvalues -- -0.05601 -0.01089 0.02525 0.02877 0.05418 Alpha virt. eigenvalues -- 0.06205 0.09136 0.12087 0.13370 0.14997 Alpha virt. eigenvalues -- 0.15345 0.17107 0.20012 0.20612 0.21354 Alpha virt. eigenvalues -- 0.23479 0.25236 0.25980 0.27473 0.27961 Alpha virt. eigenvalues -- 0.31576 0.36349 0.36568 0.46454 0.49101 Alpha virt. eigenvalues -- 0.50360 0.55295 0.57700 0.65662 0.68595 Alpha virt. eigenvalues -- 0.71001 0.72078 0.76002 0.79551 0.86405 Alpha virt. eigenvalues -- 0.93983 1.01067 1.01844 1.03812 1.06405 Alpha virt. eigenvalues -- 1.07510 1.08152 1.09674 1.13565 1.19571 Alpha virt. eigenvalues -- 1.31685 1.32190 1.37177 1.42151 1.48286 Alpha virt. eigenvalues -- 1.50273 1.51410 1.58454 1.61371 1.66234 Alpha virt. eigenvalues -- 1.74296 1.81384 1.81871 1.89356 1.92864 Alpha virt. eigenvalues -- 2.00314 2.01306 2.19677 2.21363 2.22257 Alpha virt. eigenvalues -- 2.30017 2.37371 2.52673 2.53727 2.60588 Alpha virt. eigenvalues -- 2.62480 2.65544 2.74407 2.80131 3.20513 Alpha virt. eigenvalues -- 3.20554 3.30971 3.31823 3.53294 3.57422 Alpha virt. eigenvalues -- 3.60154 3.97326 4.12476 4.69270 4.75774 Alpha virt. eigenvalues -- 4.80330 4.93246 4.95649 4.98117 5.03557 Alpha virt. eigenvalues -- 5.13882 5.17841 5.19488 5.28154 5.57849 Alpha virt. eigenvalues -- 5.80950 6.67231 6.77257 6.82139 6.86572 Alpha virt. eigenvalues -- 6.99034 7.06952 7.12023 7.12899 7.28843 Alpha virt. eigenvalues -- 7.29492 23.92947 35.61990 49.83994 49.96615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.540370 0.286381 -0.022191 -0.022191 0.192046 0.192046 2 N 0.286381 6.531751 0.382488 0.382488 -0.005500 -0.005500 3 H -0.022191 0.382488 0.456957 -0.045568 0.006774 -0.005174 4 H -0.022191 0.382488 -0.045568 0.456957 -0.005174 0.006774 5 O 0.192046 -0.005500 0.006774 -0.005174 8.030856 0.054989 6 O 0.192046 -0.005500 -0.005174 0.006774 0.054989 8.030856 7 H 0.463156 -0.105608 0.002355 0.002355 -0.039437 -0.039437 7 1 C 0.463156 2 N -0.105608 3 H 0.002355 4 H 0.002355 5 O -0.039437 6 O -0.039437 7 H 0.600111 Mulliken charges: 1 1 C 0.370384 2 N -0.466500 3 H 0.224359 4 H 0.224359 5 O -0.234554 6 O -0.234554 7 H 0.116505 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486889 2 N -0.017781 5 O -0.234554 6 O -0.234554 Electronic spatial extent (au): = 221.6705 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5991 Y= 3.8075 Z= 0.0000 Tot= 3.8544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0218 YY= -20.8408 ZZ= -22.1724 XY= 0.4020 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3435 YY= 1.8375 ZZ= 0.5059 XY= 0.4020 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2609 YYY= 4.4047 ZZZ= 0.0000 XYY= 3.8667 XXY= 1.4359 XXZ= -0.0000 XZZ= 1.6236 YZZ= 3.6728 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.7745 YYYY= -120.5485 ZZZZ= -57.0226 XXXY= -28.6662 XXXZ= 0.0000 YYYX= -18.2608 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -30.6927 XXZZ= -22.2326 YYZZ= -27.7661 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -6.1634 N-N= 1.251125704051D+02 E-N=-8.264961896487D+02 KE= 2.442489676436D+02 Symmetry A' KE= 1.665569828311D+02 Symmetry A" KE= 7.769198481258D+01 B after Tr= -0.033255 0.051625 -0.049858 Rot= 0.999991 -0.003582 -0.002308 0.000000 Ang= -0.49 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 O,1,B4,2,A3,3,D2,0 O,5,B5,1,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.41950187 B2=1.01628897 B3=1.01628897 B4=1.38650795 B5=1.50584489 B6=1.09328016 A1=110.47543418 A2=110.47543418 A3=116.62683825 A4=57.10951054 A5=118.9319847 D1=-119.17768379 D2=-157.81719661 D3=108.91826462 D4=59.5888419 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTi ght) Geom=Connectivity int=ultrafine FREQ\\CH3O2N dioxiran-3-amine Cs\ \0,1\C,-0.0222238775,0.034499574,-0.0088226017\N,-0.0029637236,0.00460 07809,1.4102336625\H,0.9530404088,0.0367371788,1.7535507415\H,-0.42749 58022,-0.852574326,1.7535507409\O,-1.1966347299,0.467286643,-0.6053616 141\O,0.0692882443,1.2827667849,-0.6053616135\H,0.4886036519,-0.758491 2933,-0.5615270771\\Version=ES64L-G16RevC.01\State=1-A'\HF=-245.062151 9\RMSD=9.785e-09\RMSF=1.981e-07\Dipole=0.7620573,-1.1829913,0.5651165\ Quadrupole=0.3500261,0.3132044,-0.6632305,0.0405442,0.8175642,-1.26915 82\PG=CS [SG(C1H1N1),X(H2O2)]\\@ The archive entry for this job was punched. IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 3 minutes 36.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 35.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 10:12:15 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=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=-5,75=-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; 1/6=50,7=1,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" -------------------------- CH3O2N dioxiran-3-amine Cs -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0222238775,0.034499574,-0.0088226017 N,0,-0.0029637236,0.0046007809,1.4102336625 H,0,0.9530404088,0.0367371788,1.7535507415 H,0,-0.4274958022,-0.852574326,1.7535507409 O,0,-1.1966347299,0.467286643,-0.6053616141 O,0,0.0692882443,1.2827667849,-0.6053616135 H,0,0.4886036519,-0.7584912933,-0.5615270771 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3865 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3865 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0163 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0163 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.5058 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 116.6268 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 116.6268 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 118.932 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 113.8701 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 113.8701 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 110.4754 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 110.4754 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 107.7883 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -157.8172 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 83.0051 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -83.0051 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 157.8172 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 59.5888 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) -59.5888 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-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 -0.022224 0.034500 -0.008823 2 7 0 -0.002964 0.004601 1.410234 3 1 0 0.953040 0.036737 1.753551 4 1 0 -0.427496 -0.852574 1.753551 5 8 0 -1.196635 0.467287 -0.605362 6 8 0 0.069288 1.282767 -0.605362 7 1 0 0.488604 -0.758491 -0.561527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419502 0.000000 3 H 2.014226 1.016289 0.000000 4 H 2.014226 1.016289 1.642180 0.000000 5 O 1.386508 2.387792 3.220395 2.810351 0.000000 6 O 1.386508 2.387792 2.810351 3.220395 1.505845 7 H 1.093280 2.170665 2.491521 2.491521 2.084342 6 7 6 O 0.000000 7 H 2.084342 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHN),X(H2O2)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310392 0.315253 0.000000 2 7 0 0.890017 1.072883 0.000000 3 1 0 0.933423 1.670186 0.821090 4 1 0 0.933423 1.670186 -0.821090 5 8 0 -0.310392 -0.849012 -0.752922 6 8 0 -0.310392 -0.849012 0.752922 7 1 0 -1.268346 0.842116 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8187079 7.7596414 6.4284090 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.1125704051 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 126 RedAO= T EigKep= 8.81D-04 NBF= 76 50 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 76 50 Initial guess from the checkpoint file: "/scratch/webmo-5066/634748/Gau-139388.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=48078769. 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) = -245.062151923 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.13527184D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=48082075. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 9.78D-15 5.56D-09 XBig12= 2.44D+01 3.23D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 9.78D-15 5.56D-09 XBig12= 2.15D+01 1.32D+00. 18 vectors produced by pass 2 Test12= 9.78D-15 5.56D-09 XBig12= 3.68D-01 1.84D-01. 18 vectors produced by pass 3 Test12= 9.78D-15 5.56D-09 XBig12= 1.50D-03 9.20D-03. 18 vectors produced by pass 4 Test12= 9.78D-15 5.56D-09 XBig12= 1.20D-05 6.19D-04. 18 vectors produced by pass 5 Test12= 9.78D-15 5.56D-09 XBig12= 2.26D-08 3.44D-05. 9 vectors produced by pass 6 Test12= 9.78D-15 5.56D-09 XBig12= 2.55D-11 8.76D-07. 3 vectors produced by pass 7 Test12= 9.78D-15 5.56D-09 XBig12= 3.33D-14 3.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 120 with 18 vectors. Isotropic polarizability for W= 0.000000 29.43 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20906 -19.20899 -14.33406 -10.32897 -1.20399 Alpha occ. eigenvalues -- -0.92451 -0.88809 -0.65854 -0.55922 -0.52721 Alpha occ. eigenvalues -- -0.51879 -0.44554 -0.40801 -0.37190 -0.29462 Alpha occ. eigenvalues -- -0.28791 Alpha virt. eigenvalues -- -0.05601 -0.01089 0.02525 0.02877 0.05418 Alpha virt. eigenvalues -- 0.06205 0.09136 0.12087 0.13370 0.14997 Alpha virt. eigenvalues -- 0.15345 0.17107 0.20012 0.20612 0.21354 Alpha virt. eigenvalues -- 0.23479 0.25236 0.25980 0.27473 0.27961 Alpha virt. eigenvalues -- 0.31576 0.36349 0.36568 0.46454 0.49101 Alpha virt. eigenvalues -- 0.50361 0.55295 0.57700 0.65662 0.68595 Alpha virt. eigenvalues -- 0.71001 0.72078 0.76002 0.79551 0.86405 Alpha virt. eigenvalues -- 0.93983 1.01067 1.01844 1.03812 1.06405 Alpha virt. eigenvalues -- 1.07510 1.08152 1.09674 1.13565 1.19571 Alpha virt. eigenvalues -- 1.31685 1.32190 1.37177 1.42151 1.48286 Alpha virt. eigenvalues -- 1.50273 1.51410 1.58454 1.61371 1.66234 Alpha virt. eigenvalues -- 1.74296 1.81384 1.81871 1.89356 1.92864 Alpha virt. eigenvalues -- 2.00314 2.01306 2.19677 2.21363 2.22257 Alpha virt. eigenvalues -- 2.30017 2.37371 2.52673 2.53727 2.60588 Alpha virt. eigenvalues -- 2.62480 2.65544 2.74407 2.80131 3.20513 Alpha virt. eigenvalues -- 3.20554 3.30971 3.31823 3.53294 3.57422 Alpha virt. eigenvalues -- 3.60154 3.97326 4.12476 4.69270 4.75774 Alpha virt. eigenvalues -- 4.80330 4.93246 4.95649 4.98118 5.03557 Alpha virt. eigenvalues -- 5.13882 5.17841 5.19488 5.28154 5.57849 Alpha virt. eigenvalues -- 5.80950 6.67231 6.77257 6.82139 6.86572 Alpha virt. eigenvalues -- 6.99034 7.06952 7.12023 7.12899 7.28843 Alpha virt. eigenvalues -- 7.29492 23.92947 35.61990 49.83994 49.96615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.540371 0.286381 -0.022191 -0.022191 0.192046 0.192046 2 N 0.286381 6.531750 0.382488 0.382488 -0.005500 -0.005500 3 H -0.022191 0.382488 0.456957 -0.045568 0.006774 -0.005174 4 H -0.022191 0.382488 -0.045568 0.456957 -0.005174 0.006774 5 O 0.192046 -0.005500 0.006774 -0.005174 8.030856 0.054989 6 O 0.192046 -0.005500 -0.005174 0.006774 0.054989 8.030856 7 H 0.463156 -0.105608 0.002355 0.002355 -0.039437 -0.039437 7 1 C 0.463156 2 N -0.105608 3 H 0.002355 4 H 0.002355 5 O -0.039437 6 O -0.039437 7 H 0.600111 Mulliken charges: 1 1 C 0.370383 2 N -0.466499 3 H 0.224359 4 H 0.224359 5 O -0.234554 6 O -0.234554 7 H 0.116505 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486888 2 N -0.017781 5 O -0.234554 6 O -0.234554 APT charges: 1 1 C 0.873578 2 N -0.541792 3 H 0.176648 4 H 0.176648 5 O -0.314091 6 O -0.314091 7 H -0.056899 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.816679 2 N -0.188496 5 O -0.314091 6 O -0.314091 Electronic spatial extent (au): = 221.6705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5991 Y= 3.8075 Z= 0.0000 Tot= 3.8544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0218 YY= -20.8408 ZZ= -22.1724 XY= 0.4020 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3435 YY= 1.8375 ZZ= 0.5059 XY= 0.4020 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2609 YYY= 4.4046 ZZZ= -0.0000 XYY= 3.8667 XXY= 1.4359 XXZ= -0.0000 XZZ= 1.6236 YZZ= 3.6728 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.7745 YYYY= -120.5486 ZZZZ= -57.0227 XXXY= -28.6662 XXXZ= 0.0000 YYYX= -18.2609 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.6927 XXZZ= -22.2326 YYZZ= -27.7661 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -6.1634 N-N= 1.251125704051D+02 E-N=-8.264961754601D+02 KE= 2.442489614523D+02 Symmetry A' KE= 1.665569787182D+02 Symmetry A" KE= 7.769198273406D+01 Exact polarizability: 27.714 2.169 32.149 0.000 -0.000 28.435 Approx polarizability: 34.446 1.576 43.384 -0.000 -0.000 49.899 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -254.6272 -3.2114 -0.0008 0.0003 0.0006 2.1056 Low frequencies --- 4.6812 460.5960 546.7766 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.7353208 3.2389651 15.3374392 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 -- -254.6272 460.5960 546.7766 Red. masses -- 1.0988 4.3323 4.6657 Frc consts -- 0.0420 0.5415 0.8218 IR Inten -- 33.8805 4.3202 2.7307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.00 0.00 0.21 0.26 -0.06 0.00 2 7 -0.00 0.00 0.03 -0.00 -0.00 -0.22 0.15 0.31 -0.00 3 1 -0.32 0.52 -0.34 0.55 -0.04 -0.22 -0.35 0.43 -0.04 4 1 0.32 -0.52 -0.34 -0.55 0.04 -0.22 -0.35 0.43 0.04 5 8 -0.00 0.05 -0.01 0.22 0.15 0.03 -0.15 -0.14 0.03 6 8 0.00 -0.05 -0.01 -0.22 -0.15 0.03 -0.15 -0.14 -0.03 7 1 0.00 0.00 0.13 -0.00 0.00 0.23 0.31 0.02 -0.00 4 5 6 A' A" A' Frequencies -- 751.3869 857.4914 862.9267 Red. masses -- 2.2852 5.3648 2.5195 Frc consts -- 0.7602 2.3241 1.1054 IR Inten -- 71.2555 16.3550 97.7702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 0.00 0.00 -0.00 0.38 -0.09 0.11 0.00 2 7 -0.05 0.10 0.00 -0.00 0.00 0.07 0.10 -0.12 0.00 3 1 0.64 -0.15 0.10 0.46 0.29 -0.17 -0.61 0.19 -0.14 4 1 0.64 -0.15 -0.10 -0.46 -0.29 -0.17 -0.61 0.19 0.14 5 8 -0.00 -0.08 0.16 0.01 -0.25 -0.17 0.03 -0.01 0.18 6 8 -0.00 -0.08 -0.16 -0.01 0.25 -0.17 0.03 -0.01 -0.18 7 1 -0.10 -0.01 0.00 0.00 -0.00 0.17 -0.04 0.18 0.00 7 8 9 A' A" A" Frequencies -- 1075.9555 1105.7854 1292.1783 Red. masses -- 5.6487 1.1176 1.4664 Frc consts -- 3.8529 0.8051 1.4426 IR Inten -- 61.6567 3.9566 0.2323 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.18 2 7 -0.34 -0.14 -0.00 0.00 0.00 -0.05 -0.00 -0.00 -0.09 3 1 -0.23 -0.32 0.09 -0.34 -0.17 0.10 -0.49 -0.22 0.10 4 1 -0.23 -0.32 -0.09 0.34 0.17 0.10 0.49 0.22 0.10 5 8 -0.02 0.08 0.12 0.03 -0.04 -0.01 -0.00 0.01 -0.01 6 8 -0.02 0.08 -0.12 -0.03 0.04 -0.01 0.00 -0.01 -0.01 7 1 0.53 0.12 0.00 0.00 0.00 0.82 0.00 0.00 -0.60 10 11 12 A' A' A' Frequencies -- 1319.8320 1429.8598 1645.1138 Red. masses -- 2.3180 1.7363 1.1031 Frc consts -- 2.3790 2.0916 1.7589 IR Inten -- 75.6025 122.8862 41.0426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.24 -0.00 -0.09 -0.21 -0.00 0.02 -0.02 -0.00 2 7 -0.06 -0.03 0.00 0.00 0.05 0.00 -0.05 -0.06 -0.00 3 1 -0.08 0.01 -0.02 0.09 -0.04 0.05 0.26 0.51 -0.41 4 1 -0.08 0.01 0.02 0.09 -0.04 -0.05 0.26 0.51 0.41 5 8 0.02 -0.10 -0.10 0.01 0.03 0.05 -0.00 0.00 0.00 6 8 0.02 -0.10 0.10 0.01 0.03 -0.05 -0.00 0.00 -0.00 7 1 0.35 0.87 0.00 0.48 0.83 -0.00 0.05 0.02 0.00 13 14 15 A' A' A" Frequencies -- 3052.0146 3492.6010 3567.3568 Red. masses -- 1.0857 1.0491 1.0927 Frc consts -- 5.9582 7.5396 8.1934 IR Inten -- 51.9471 9.8404 17.5711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 7 0.00 -0.00 0.00 -0.01 -0.06 -0.00 -0.00 0.00 -0.08 3 1 -0.00 0.00 0.01 0.05 0.39 0.59 0.04 0.42 0.57 4 1 -0.00 0.00 -0.01 0.05 0.39 -0.59 -0.04 -0.42 0.57 5 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 0.87 -0.48 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 91.062506 232.580489 280.744614 X 0.488896 -0.000000 0.872342 Y 0.872342 0.000000 -0.488896 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.95115 0.37240 0.30851 Rotational constants (GHZ): 19.81871 7.75964 6.42841 1 imaginary frequencies ignored. Zero-point vibrational energy 128358.6 (Joules/Mol) 30.67843 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 662.69 786.69 1081.08 1233.74 1241.56 (Kelvin) 1548.06 1590.98 1859.16 1898.94 2057.25 2366.95 4391.17 5025.07 5132.63 Zero-point correction= 0.048889 (Hartree/Particle) Thermal correction to Energy= 0.052470 Thermal correction to Enthalpy= 0.053415 Thermal correction to Gibbs Free Energy= 0.023175 Sum of electronic and zero-point Energies= -245.013263 Sum of electronic and thermal Energies= -245.009682 Sum of electronic and thermal Enthalpies= -245.008737 Sum of electronic and thermal Free Energies= -245.038977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.926 11.300 63.645 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.301 Vibrational 31.148 5.339 2.098 Vibration 1 0.818 1.337 0.764 Vibration 2 0.902 1.147 0.551 Q Log10(Q) Ln(Q) Total Bot 0.218946D-10 -10.659662 -24.544779 Total V=0 0.672644D+12 11.827785 27.234482 Vib (Bot) 0.423406D-22 -22.373243 -51.516297 Vib (Bot) 1 0.369095D+00 -0.432861 -0.996700 Vib (Bot) 2 0.287901D+00 -0.540757 -1.245139 Vib (V=0) 0.130078D+01 0.114204 0.262965 Vib (V=0) 1 0.112148D+01 0.049790 0.114645 Vib (V=0) 2 0.107696D+01 0.032201 0.074145 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.276031D+05 4.440958 10.225683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000086 -0.000000134 -0.000000069 2 7 -0.000000345 0.000000535 0.000000056 3 1 -0.000000070 -0.000000064 0.000000072 4 1 0.000000087 0.000000038 0.000000072 5 8 0.000000113 -0.000000104 -0.000000136 6 8 0.000000048 -0.000000146 -0.000000136 7 1 0.000000080 -0.000000125 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000535 RMS 0.000000168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000111 RMS 0.000000065 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 --- -0.00247 0.02480 0.06123 0.11252 0.13252 Eigenvalues --- 0.15059 0.15311 0.20793 0.28238 0.30695 Eigenvalues --- 0.31217 0.32900 0.41486 0.44707 0.44781 Eigenvalue 1 is -2.47D-03 should be greater than 0.000000 Eigenvector: D6 D5 D2 D4 D1 1 -0.41135 -0.41135 -0.40629 -0.40629 -0.40629 D3 R3 R2 A4 A5 1 -0.40629 0.01627 -0.01627 0.01373 -0.01373 Angle between quadratic step and forces= 7.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.66D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68247 0.00000 0.00000 0.00000 0.00000 2.68247 R2 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R3 2.62012 -0.00000 0.00000 -0.00000 -0.00000 2.62012 R4 2.06600 0.00000 0.00000 -0.00000 -0.00000 2.06600 R5 1.92051 0.00000 0.00000 0.00000 0.00000 1.92051 R6 1.92051 0.00000 0.00000 0.00000 0.00000 1.92051 R7 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 A1 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 A2 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 A3 2.07575 -0.00000 0.00000 -0.00000 -0.00000 2.07575 A4 1.98741 0.00000 0.00000 0.00000 0.00000 1.98741 A5 1.98741 0.00000 0.00000 0.00000 0.00000 1.98741 A6 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A7 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A8 1.88126 -0.00000 0.00000 -0.00000 -0.00000 1.88126 D1 -2.75443 -0.00000 0.00000 -0.00000 -0.00000 -2.75443 D2 1.44871 0.00000 0.00000 0.00000 0.00000 1.44872 D3 -1.44871 -0.00000 0.00000 -0.00000 -0.00000 -1.44872 D4 2.75443 0.00000 0.00000 0.00000 0.00000 2.75443 D5 1.04002 -0.00000 0.00000 -0.00000 -0.00000 1.04002 D6 -1.04002 0.00000 0.00000 0.00000 0.00000 -1.04002 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.735892D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0163 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0163 -DE/DX = 0.0 ! ! R7 R(5,6) 1.5058 -DE/DX = 0.0 ! ! A1 A(2,1,5) 116.6268 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.6268 -DE/DX = 0.0 ! ! A3 A(2,1,7) 118.932 -DE/DX = 0.0 ! ! A4 A(5,1,7) 113.8701 -DE/DX = 0.0 ! ! A5 A(6,1,7) 113.8701 -DE/DX = 0.0 ! ! A6 A(1,2,3) 110.4754 -DE/DX = 0.0 ! ! A7 A(1,2,4) 110.4754 -DE/DX = 0.0 ! ! A8 A(3,2,4) 107.7883 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -157.8172 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 83.0051 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -83.0051 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 157.8172 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 59.5888 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) -59.5888 -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 0.151643D+01 0.385437D+01 0.128568D+02 x 0.762057D+00 0.193695D+01 0.646099D+01 y -0.118299D+01 -0.300686D+01 -0.100298D+02 z 0.565117D+00 0.143638D+01 0.479126D+01 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 0.294328D+02 0.436149D+01 0.485281D+01 aniso 0.557653D+01 0.826356D+00 0.919445D+00 xx 0.286231D+02 0.424151D+01 0.471932D+01 yx -0.291913D+00 -0.432570D-01 -0.481299D-01 yy 0.288882D+02 0.428080D+01 0.476303D+01 zx 0.161446D+01 0.239238D+00 0.266188D+00 zy -0.250623D+01 -0.371385D+00 -0.413222D+00 zz 0.307870D+02 0.456216D+01 0.507609D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00727235 0.01128935 -0.07817759 7 -1.34131806 2.08221545 0.98353388 1 -0.17579240 3.13810416 2.08580391 1 -2.78462774 1.45754898 2.08580391 8 -1.01819754 -1.04672368 -2.25157793 8 1.37405017 0.49431045 -2.25157793 1 0.87734525 -1.36196021 1.18673099 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.151643D+01 0.385437D+01 0.128568D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.151643D+01 0.385437D+01 0.128568D+02 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 0.294328D+02 0.436149D+01 0.485281D+01 aniso 0.557653D+01 0.826356D+00 0.919445D+00 xx 0.284505D+02 0.421592D+01 0.469085D+01 yx -0.238622D-01 -0.353602D-02 -0.393435D-02 yy 0.284721D+02 0.421913D+01 0.469442D+01 zx -0.148641D+01 -0.220263D+00 -0.245076D+00 zy 0.230745D+01 0.341929D+00 0.380448D+00 zz 0.313758D+02 0.464941D+01 0.517317D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N dioxiran-3-amine Cs\\0,1\C,-0.0222238775,0.034 499574,-0.0088226017\N,-0.0029637236,0.0046007809,1.4102336625\H,0.953 0404088,0.0367371788,1.7535507415\H,-0.4274958022,-0.852574326,1.75355 07409\O,-1.1966347299,0.467286643,-0.6053616141\O,0.0692882443,1.28276 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00011,0.00000010,0.00000014,-0.00000005,0.00000015,0.00000014,-0.00000 008,0.00000012,-0.00000014\\\@ The archive entry for this job was punched. THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 2 minutes 28.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 28.2 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 10:14:43 2024.