Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\pah111\3rdyearcomplab\S2NP_opt.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.55405 -1.34309 0. N -2.12486 0.26883 0. S -0.60618 0.60606 0.01387 P 0.50595 -1.34309 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.71 estimate D2E/DX2 ! ! R2 R(1,4) 2.06 estimate D2E/DX2 ! ! R3 R(2,3) 1.5557 estimate D2E/DX2 ! ! R4 R(3,4) 2.2441 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.5 estimate D2E/DX2 ! ! A2 A(1,2,3) 83.0199 estimate D2E/DX2 ! ! A3 A(2,3,4) 107.1839 estimate D2E/DX2 ! ! A4 A(1,4,3) 60.2928 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.5148 estimate D2E/DX2 ! ! D2 D(2,1,4,3) 0.4078 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 0.4662 estimate D2E/DX2 ! ! D4 D(2,3,4,1) -0.4423 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 22 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.554055 -1.343085 0.000000 2 7 0 -2.124865 0.268831 0.000000 3 16 0 -0.606182 0.606061 0.013873 4 15 0 0.505945 -1.343085 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.710000 0.000000 3 S 2.167447 1.555735 0.000000 4 P 2.060000 3.085358 2.244146 0.000000 Symmetry turned off by external request. Stoichiometry NPS2 Framework group C1[X(NPS2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 6.9144903 4.3852622 2.6834378 Standard basis: 6-31G(d,p) (6D, 7F) 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 271.5110655891 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.09D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383148. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1192.34139776 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.96385 -88.95661 -77.13015 -14.40673 -8.02558 Alpha occ. eigenvalues -- -8.01859 -6.60247 -5.98889 -5.98655 -5.98290 Alpha occ. eigenvalues -- -5.98147 -5.97899 -5.97392 -4.76494 -4.76246 Alpha occ. eigenvalues -- -4.76061 -1.03831 -0.76685 -0.70402 -0.51343 Alpha occ. eigenvalues -- -0.47620 -0.45098 -0.44404 -0.34533 -0.28821 Alpha occ. eigenvalues -- -0.26002 -0.24815 Alpha virt. eigenvalues -- -0.11101 -0.09620 -0.02791 -0.01364 0.08697 Alpha virt. eigenvalues -- 0.21481 0.24835 0.25909 0.28906 0.29708 Alpha virt. eigenvalues -- 0.30752 0.34059 0.35242 0.35544 0.37566 Alpha virt. eigenvalues -- 0.43580 0.45556 0.52977 0.54865 0.58268 Alpha virt. eigenvalues -- 0.59706 0.62227 0.67042 0.72461 0.72643 Alpha virt. eigenvalues -- 0.74908 0.80248 0.84754 0.86667 0.86980 Alpha virt. eigenvalues -- 0.90531 1.00818 1.09776 1.11301 1.15113 Alpha virt. eigenvalues -- 1.20917 1.78141 1.86731 1.88233 2.23740 Alpha virt. eigenvalues -- 2.44462 3.35745 3.60540 3.86392 3.90790 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.739930 0.187518 -0.204576 0.062264 2 N 0.187518 7.184245 0.116105 -0.025158 3 S -0.204576 0.116105 15.687837 0.174023 4 P 0.062264 -0.025158 0.174023 14.767634 Mulliken charges: 1 1 S 0.214863 2 N -0.462710 3 S 0.226611 4 P 0.021237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.214863 2 N -0.462710 3 S 0.226611 4 P 0.021237 Electronic spatial extent (au): = 608.2555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3857 Y= -0.7344 Z= 0.0064 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3332 YY= -42.3728 ZZ= -45.0574 XY= -0.0195 XZ= -0.0221 YZ= 0.0213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4121 YY= 2.5484 ZZ= -0.1363 XY= -0.0195 XZ= -0.0221 YZ= 0.0213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 110.3326 YYY= 70.7561 ZZZ= -0.5350 XYY= 33.5446 XXY= 24.8402 XXZ= -0.1497 XZZ= 32.3742 YZZ= 26.5637 YYZ= -0.2077 XYZ= 0.0339 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -462.2845 YYYY= -343.7177 ZZZZ= -59.9661 XXXY= -28.4734 XXXZ= 0.2710 YYYX= -34.4083 YYYZ= -0.1642 ZZZX= 0.2754 ZZZY= -0.3142 XXYY= -135.3925 XXZZ= -84.4357 YYZZ= -73.4769 XXYZ= -0.0932 YYXZ= 0.0204 ZZXY= -10.5053 N-N= 2.715110655891D+02 E-N=-3.374005441451D+03 KE= 1.188724857669D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.100200846 -0.085850073 -0.001533919 2 7 -0.021269200 -0.064804118 0.000263773 3 16 0.136029640 0.104761266 0.000526692 4 15 -0.014559594 0.045892926 0.000743455 ------------------------------------------------------------------- Cartesian Forces: Max 0.136029640 RMS 0.066996752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119069041 RMS 0.070477614 Search for a local minimum. Step number 1 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34713 R2 0.00000 0.28535 R3 0.00000 0.00000 0.60827 R4 0.00000 0.00000 0.00000 0.16904 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.01164 D2 0.00000 0.00000 0.00000 0.00000 0.01298 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D3 0.03204 D4 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.01500 0.17657 0.25000 0.28214 0.33900 Eigenvalues --- 0.58373 RFO step: Lambda=-1.39617852D-01 EMin= 1.49958565D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.10270757 RMS(Int)= 0.00522701 Iteration 2 RMS(Cart)= 0.00391704 RMS(Int)= 0.00019412 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00019407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23143 0.01134 0.00000 0.01037 0.01055 3.24198 R2 3.89284 0.03858 0.00000 0.04236 0.04239 3.93523 R3 2.93991 0.10230 0.00000 0.07274 0.07275 3.01267 R4 4.24082 -0.02103 0.00000 -0.03159 -0.03176 4.20906 A1 1.91114 -0.10514 0.00000 -0.14734 -0.14705 1.76409 A2 1.44897 0.11907 0.00000 0.16269 0.16300 1.61197 A3 1.87071 -0.11124 0.00000 -0.13711 -0.13732 1.73339 A4 1.05231 0.09732 0.00000 0.12179 0.12140 1.17371 D1 -0.00898 0.00091 0.00000 0.00310 0.00309 -0.00589 D2 0.00712 -0.00073 0.00000 -0.00258 -0.00255 0.00457 D3 0.00814 -0.00068 0.00000 -0.00258 -0.00266 0.00548 D4 -0.00772 0.00101 0.00000 0.00289 0.00283 -0.00489 Item Value Threshold Converged? Maximum Force 0.119069 0.000450 NO RMS Force 0.070478 0.000300 NO Maximum Displacement 0.174971 0.001800 NO RMS Displacement 0.103550 0.001200 NO Predicted change in Energy=-5.964001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.622918 -1.435676 -0.001811 2 7 0 -2.066337 0.221607 0.001262 3 16 0 -0.544581 0.696680 0.013474 4 15 0 0.454679 -1.293890 0.000948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.715581 0.000000 3 S 2.389558 1.594235 0.000000 4 P 2.082431 2.941472 2.227340 0.000000 Symmetry turned off by external request. Stoichiometry NPS2 Framework group C1[X(NPS2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7376125 4.7215369 2.5901226 Standard basis: 6-31G(d,p) (6D, 7F) 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 265.3125484458 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 9.66D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pah111\3rdyearcomplab\S2NP_opt.chk" B after Tr= -0.014803 0.010592 -0.000182 Rot= 1.000000 0.000057 0.000126 0.000873 Ang= 0.10 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383148. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1192.39694229 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.059263418 -0.024936915 -0.000794450 2 7 -0.001696021 -0.059300245 0.000169303 3 16 0.076705227 0.042673617 0.000109879 4 15 -0.015745788 0.041563544 0.000515269 ------------------------------------------------------------------- Cartesian Forces: Max 0.076705227 RMS 0.038007152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064076365 RMS 0.038568244 Search for a local minimum. Step number 2 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.55D-02 DEPred=-5.96D-02 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0015D-01 Trust test= 9.31D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36560 R2 0.01090 0.28785 R3 0.02861 0.00162 0.59330 R4 0.00572 0.00595 0.01885 0.16912 A1 -0.03156 -0.00656 -0.00200 -0.01767 0.26685 A2 0.03554 0.00764 0.00325 0.01973 -0.01977 A3 -0.03455 -0.00952 -0.01129 -0.01782 0.02565 A4 0.03058 0.00844 0.01004 0.01576 -0.02273 D1 0.00033 0.00021 0.00056 0.00009 -0.00060 D2 -0.00028 -0.00017 -0.00046 -0.00008 0.00050 D3 -0.00023 -0.00012 -0.00029 -0.00008 0.00034 D4 0.00040 0.00026 0.00072 0.00010 -0.00076 A2 A3 A4 D1 D2 A2 0.27313 A3 -0.02960 0.28457 A4 0.02623 -0.03062 0.27713 D1 0.00068 -0.00065 0.00058 0.01164 D2 -0.00056 0.00054 -0.00048 0.00000 0.01298 D3 -0.00039 0.00039 -0.00034 0.00000 0.00000 D4 0.00086 -0.00082 0.00073 0.00001 -0.00001 D3 D4 D3 0.03205 D4 -0.00001 0.00231 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01545 0.16680 0.28178 0.29321 0.41583 Eigenvalues --- 0.58539 RFO step: Lambda=-1.06097245D-02 EMin= 1.54515031D-02 Quartic linear search produced a step of 1.05214. Iteration 1 RMS(Cart)= 0.12948894 RMS(Int)= 0.00889930 Iteration 2 RMS(Cart)= 0.00626826 RMS(Int)= 0.00064925 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00064924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24198 -0.01377 0.01110 -0.11643 -0.10476 3.13722 R2 3.93523 0.02179 0.04460 0.01153 0.05626 3.99148 R3 3.01267 0.05577 0.07655 0.01745 0.09400 3.10667 R4 4.20906 -0.02752 -0.03341 -0.17834 -0.21234 3.99672 A1 1.76409 -0.05619 -0.15471 -0.02916 -0.18265 1.58143 A2 1.61197 0.06408 0.17150 0.01339 0.18573 1.79770 A3 1.73339 -0.05882 -0.14448 -0.00039 -0.14587 1.58752 A4 1.17371 0.05094 0.12773 0.01612 0.14277 1.31648 D1 -0.00589 0.00047 0.00325 -0.00510 -0.00185 -0.00774 D2 0.00457 -0.00036 -0.00268 0.00414 0.00149 0.00606 D3 0.00548 -0.00036 -0.00280 0.00502 0.00225 0.00773 D4 -0.00489 0.00049 0.00298 -0.00426 -0.00123 -0.00612 Item Value Threshold Converged? Maximum Force 0.064076 0.000450 NO RMS Force 0.038568 0.000300 NO Maximum Displacement 0.195148 0.001800 NO RMS Displacement 0.129880 0.001200 NO Predicted change in Energy=-2.853590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.714508 -1.506530 -0.001723 2 7 0 -1.980253 0.132208 0.000131 3 16 0 -0.458331 0.753665 0.014784 4 15 0 0.373936 -1.190622 0.000681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.660146 0.000000 3 S 2.585872 1.643980 0.000000 4 P 2.112203 2.700386 2.114975 0.000000 Symmetry turned off by external request. Stoichiometry NPS2 Framework group C1[X(NPS2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7066134 4.7275251 2.5855879 Standard basis: 6-31G(d,p) (6D, 7F) 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 264.8934797011 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 7.97D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pah111\3rdyearcomplab\S2NP_opt.chk" B after Tr= -0.018985 0.016940 0.000132 Rot= 0.999997 -0.000089 -0.000141 0.002563 Ang= -0.29 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383148. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1192.42276940 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001256812 -0.002766751 -0.000580237 2 7 -0.014240210 0.000612642 0.000629907 3 16 0.010132443 0.003476074 -0.000496452 4 15 0.005364579 -0.001321966 0.000446782 ------------------------------------------------------------------- Cartesian Forces: Max 0.014240210 RMS 0.005468461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011298554 RMS 0.004024683 Search for a local minimum. Step number 3 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.58D-02 DEPred=-2.85D-02 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 8.4853D-01 1.2643D+00 Trust test= 9.05D-01 RLast= 4.21D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36669 R2 0.01113 0.28583 R3 0.03062 -0.00537 0.57044 R4 0.00809 0.00563 0.02027 0.17397 A1 -0.02877 -0.00449 0.00843 -0.01099 0.27298 A2 0.03040 0.00778 -0.00185 0.00899 -0.03387 A3 -0.03046 -0.00905 -0.00514 -0.00902 0.03647 A4 0.02884 0.00577 -0.00144 0.01103 -0.02558 D1 0.00049 0.00001 0.00002 0.00034 -0.00003 D2 -0.00040 -0.00002 -0.00004 -0.00027 0.00006 D3 -0.00034 0.00001 0.00006 -0.00027 -0.00006 D4 0.00055 0.00006 0.00015 0.00034 -0.00021 A2 A3 A4 D1 D2 A2 0.29679 A3 -0.04879 0.29997 A4 0.03587 -0.03765 0.27737 D1 0.00007 -0.00010 0.00007 0.01164 D2 -0.00009 0.00012 -0.00008 0.00000 0.01298 D3 0.00006 -0.00002 0.00002 0.00000 0.00000 D4 0.00029 -0.00030 0.00022 0.00000 0.00000 D3 D4 D3 0.03205 D4 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01639 0.17392 0.28092 0.31902 0.43768 Eigenvalues --- 0.55725 RFO step: Lambda=-4.50897798D-04 EMin= 1.63903019D-02 Quartic linear search produced a step of -0.02006. Iteration 1 RMS(Cart)= 0.01607525 RMS(Int)= 0.00028792 Iteration 2 RMS(Cart)= 0.00019142 RMS(Int)= 0.00013314 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13722 0.00339 0.00210 0.00757 0.00966 3.14688 R2 3.99148 0.00417 -0.00113 0.01484 0.01371 4.00520 R3 3.10667 0.01130 -0.00189 0.02185 0.01995 3.12663 R4 3.99672 0.00148 0.00426 0.00172 0.00599 4.00271 A1 1.58143 0.00305 0.00366 0.00387 0.00732 1.58875 A2 1.79770 -0.00464 -0.00373 -0.00747 -0.01143 1.78628 A3 1.58752 0.00192 0.00293 0.00451 0.00723 1.59475 A4 1.31648 -0.00032 -0.00286 -0.00052 -0.00356 1.31292 D1 -0.00774 0.00057 0.00004 0.03276 0.03269 0.02495 D2 0.00606 -0.00042 -0.00003 -0.02559 -0.02575 -0.01969 D3 0.00773 -0.00056 -0.00005 -0.03270 -0.03270 -0.02497 D4 -0.00612 0.00044 0.00002 0.02587 0.02594 0.01982 Item Value Threshold Converged? Maximum Force 0.011299 0.000450 NO RMS Force 0.004025 0.000300 NO Maximum Displacement 0.030082 0.001800 NO RMS Displacement 0.016098 0.001200 NO Predicted change in Energy=-2.387984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.714677 -1.506302 -0.014542 2 7 0 -1.990508 0.135665 0.016050 3 16 0 -0.455357 0.752603 0.001861 4 15 0 0.381386 -1.193244 0.010505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.665256 0.000000 3 S 2.586273 1.654540 0.000000 4 P 2.119460 2.718808 2.118144 0.000000 Symmetry turned off by external request. Stoichiometry NPS2 Framework group C1[X(NPS2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6426867 4.7259461 2.5721202 Standard basis: 6-31G(d,p) (6D, 7F) 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 264.1105476493 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 8.10D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pah111\3rdyearcomplab\S2NP_opt.chk" B after Tr= 0.003285 -0.001445 -0.001951 Rot= 0.999998 0.001021 0.001819 0.000145 Ang= 0.24 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383148. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1192.42299466 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000405960 -0.001754887 0.001816245 2 7 -0.006634823 -0.000696632 -0.002227613 3 16 0.005991010 0.002592334 0.001827102 4 15 0.001049773 -0.000140815 -0.001415734 ------------------------------------------------------------------- Cartesian Forces: Max 0.006634823 RMS 0.002959286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006216243 RMS 0.002143995 Search for a local minimum. Step number 4 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.25D-04 DEPred=-2.39D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 1.4270D+00 1.9987D-01 Trust test= 9.43D-01 RLast= 6.66D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34804 R2 -0.00659 0.27272 R3 -0.03962 -0.07365 0.30876 R4 0.00324 0.00184 0.00109 0.17305 A1 -0.03602 -0.00866 -0.02140 -0.01190 0.27304 A2 0.04219 0.01489 0.04597 0.01069 -0.03336 A3 -0.03867 -0.01484 -0.03819 -0.01037 0.03556 A4 0.03310 0.00915 0.01587 0.01174 -0.02502 D1 0.00599 0.01191 0.01681 0.00356 0.00773 D2 -0.00425 -0.00868 -0.01161 -0.00262 -0.00566 D3 -0.00091 -0.00614 0.00117 -0.00190 -0.00497 D4 0.00663 0.01145 0.01972 0.00343 0.00690 A2 A3 A4 D1 D2 A2 0.29517 A3 -0.04681 0.29820 A4 0.03465 -0.03670 0.27693 D1 -0.01166 0.00662 -0.00290 0.02260 D2 0.00853 -0.00480 0.00208 -0.00830 0.01925 D3 0.00731 -0.00384 0.00156 -0.01038 0.00779 D4 -0.01052 0.00601 -0.00262 0.00880 -0.00669 D3 D4 D3 0.04087 D4 -0.00870 0.00924 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03928 0.17403 0.18782 0.29737 0.37532 Eigenvalues --- 0.45435 RFO step: Lambda=-6.44611591D-04 EMin= 3.92816277D-02 Quartic linear search produced a step of -0.04177. Iteration 1 RMS(Cart)= 0.02745595 RMS(Int)= 0.00084052 Iteration 2 RMS(Cart)= 0.00055840 RMS(Int)= 0.00039441 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14688 0.00153 -0.00040 0.01643 0.01602 3.16289 R2 4.00520 0.00121 -0.00057 0.02399 0.02344 4.02864 R3 3.12663 0.00622 -0.00083 0.04079 0.03993 3.16656 R4 4.00271 0.00036 -0.00025 0.00679 0.00655 4.00926 A1 1.58875 0.00054 -0.00031 0.00989 0.00897 1.59772 A2 1.78628 -0.00104 0.00048 -0.01548 -0.01568 1.77060 A3 1.59475 -0.00038 -0.00030 0.00926 0.00830 1.60305 A4 1.31292 0.00095 0.00015 -0.00148 -0.00189 1.31103 D1 0.02495 -0.00178 -0.00137 -0.05537 -0.05640 -0.03145 D2 -0.01969 0.00137 0.00108 0.04339 0.04488 0.02519 D3 -0.02497 0.00177 0.00137 0.05530 0.05658 0.03161 D4 0.01982 -0.00140 -0.00108 -0.04383 -0.04499 -0.02516 Item Value Threshold Converged? Maximum Force 0.006216 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.052298 0.001800 NO RMS Displacement 0.027522 0.001200 NO Predicted change in Energy=-3.269962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.716714 -1.508300 0.007836 2 7 0 -2.006865 0.139975 -0.011626 3 16 0 -0.447612 0.752593 0.024404 4 15 0 0.392034 -1.195547 -0.006741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.673732 0.000000 3 S 2.592785 1.675670 0.000000 4 P 2.131865 2.745607 2.121609 0.000000 Symmetry turned off by external request. Stoichiometry NPS2 Framework group C1[X(NPS2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5576799 4.7015940 2.5473224 Standard basis: 6-31G(d,p) (6D, 7F) 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 262.7009824624 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 8.29D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pah111\3rdyearcomplab\S2NP_opt.chk" B after Tr= 0.005310 -0.002094 0.003431 Rot= 0.999993 -0.001777 -0.003159 0.000278 Ang= -0.42 deg. ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383148. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1192.42293086 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001963622 0.000621906 -0.002348707 2 7 0.005740064 -0.001763215 0.002948865 3 16 -0.002382823 0.000368206 -0.002390719 4 15 -0.005320863 0.000773103 0.001790561 ------------------------------------------------------------------- Cartesian Forces: Max 0.005740064 RMS 0.002860018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003835450 RMS 0.002451947 Search for a local minimum. Step number 5 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 DE= 6.38D-05 DEPred=-3.27D-04 R=-1.95D-01 Trust test=-1.95D-01 RLast= 1.15D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35038 R2 0.00163 0.28946 R3 -0.03561 -0.04952 0.30699 R4 0.00501 0.00564 0.00639 0.17380 A1 -0.03069 0.00129 -0.00415 -0.00993 0.27798 A2 0.03403 -0.00043 0.01994 0.00755 -0.04128 A3 -0.03314 -0.00619 -0.02098 -0.00820 0.04059 A4 0.03008 0.00569 0.00655 0.01057 -0.02738 D1 0.00060 0.00001 0.00353 0.00051 -0.00037 D2 -0.00026 0.00080 -0.00166 -0.00036 0.00049 D3 -0.00150 0.00431 -0.00225 -0.00159 -0.00143 D4 0.00007 0.00127 0.00272 -0.00002 -0.00127 A2 A3 A4 D1 D2 A2 0.30772 A3 -0.05455 0.30328 A4 0.03815 -0.03931 0.27855 D1 0.00053 -0.00110 0.00100 0.03126 D2 -0.00082 0.00108 -0.00084 -0.01501 0.02444 D3 0.00077 0.00036 -0.00020 -0.01482 0.01083 D4 0.00135 -0.00146 0.00127 0.01736 -0.01347 D3 D4 D3 0.03434 D4 -0.01636 0.01649 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54885. Iteration 1 RMS(Cart)= 0.01513101 RMS(Int)= 0.00024787 Iteration 2 RMS(Cart)= 0.00016894 RMS(Int)= 0.00009861 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16289 -0.00146 -0.00879 0.00000 -0.00879 3.15411 R2 4.02864 -0.00384 -0.01287 0.00000 -0.01287 4.01577 R3 3.16656 -0.00329 -0.02192 0.00000 -0.02191 3.14465 R4 4.00926 -0.00082 -0.00359 0.00000 -0.00359 4.00566 A1 1.59772 -0.00231 -0.00492 0.00000 -0.00477 1.59295 A2 1.77060 0.00338 0.00861 0.00000 0.00878 1.77937 A3 1.60305 -0.00282 -0.00455 0.00000 -0.00439 1.59866 A4 1.31103 0.00186 0.00104 0.00000 0.00118 1.31220 D1 -0.03145 0.00215 0.03096 0.00000 0.03088 -0.00057 D2 0.02519 -0.00177 -0.02463 0.00000 -0.02474 0.00045 D3 0.03161 -0.00218 -0.03105 0.00000 -0.03104 0.00057 D4 -0.02516 0.00176 0.02469 0.00000 0.02471 -0.00046 Item Value Threshold Converged? Maximum Force 0.003835 0.000450 NO RMS Force 0.002452 0.000300 NO Maximum Displacement 0.028830 0.001800 NO RMS Displacement 0.015117 0.001200 NO Predicted change in Energy=-1.392907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.715620 -1.507325 -0.004499 2 7 0 -1.998006 0.137675 0.003631 3 16 0 -0.451772 0.752685 0.011979 4 15 0 0.386242 -1.194314 0.002763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.669081 0.000000 3 S 2.589446 1.664076 0.000000 4 P 2.125054 2.731086 2.119706 0.000000 Symmetry turned off by external request. Stoichiometry NPS2 Framework group C1[X(NPS2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6041225 4.7147373 2.5605510 Standard basis: 6-31G(d,p) (6D, 7F) 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 263.4657161194 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 8.18D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\pah111\3rdyearcomplab\S2NP_opt.chk" B after Tr= 0.002437 -0.000968 0.001521 Rot= 0.999999 -0.000799 -0.001425 0.000126 Ang= -0.19 deg. B after Tr= -0.002862 0.001118 -0.001934 Rot= 0.999998 0.000978 0.001733 -0.000152 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=4383148. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1192.42313925 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000716972 -0.000587680 -0.000045910 2 7 -0.000854562 -0.001172282 0.000048600 3 16 0.002036331 0.001466353 -0.000032708 4 15 -0.001898741 0.000293608 0.000030019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036331 RMS 0.001039176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001757103 RMS 0.000904737 Search for a local minimum. Step number 6 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 4 6 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35095 R2 0.00165 0.29125 R3 -0.03497 -0.04759 0.30640 R4 0.00564 0.00550 0.00771 0.17426 A1 -0.03013 0.00005 -0.00318 -0.00940 0.27798 A2 0.03307 0.00018 0.01733 0.00687 -0.04129 A3 -0.03269 -0.00759 -0.02014 -0.00778 0.04043 A4 0.02959 0.00682 0.00564 0.01021 -0.02758 D1 0.00026 -0.00090 0.00101 0.00060 0.00014 D2 -0.00034 0.00083 -0.00099 -0.00055 -0.00022 D3 -0.00105 0.00409 -0.00227 -0.00102 -0.00065 D4 0.00005 0.00051 0.00049 0.00039 -0.00016 A2 A3 A4 D1 D2 A2 0.30795 A3 -0.05431 0.30297 A4 0.03820 -0.03942 0.27881 D1 0.00020 -0.00045 0.00036 0.03126 D2 -0.00010 0.00031 -0.00031 -0.01486 0.02420 D3 -0.00029 0.00109 -0.00090 -0.01504 0.01084 D4 0.00025 -0.00023 0.00021 0.01718 -0.01322 D3 D4 D3 0.03472 D4 -0.01637 0.01619 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07115 0.17504 0.23813 0.29919 0.36070 Eigenvalues --- 0.45109 RFO step: Lambda=-2.57081273D-05 EMin= 7.11506030D-02 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.00235766 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15411 0.00013 0.00000 0.00005 0.00005 3.15415 R2 4.01577 -0.00113 0.00000 -0.00334 -0.00334 4.01243 R3 3.14465 0.00176 0.00000 0.00499 0.00499 3.14964 R4 4.00566 -0.00021 0.00000 -0.00189 -0.00189 4.00378 A1 1.59295 -0.00076 0.00000 -0.00174 -0.00174 1.59121 A2 1.77937 0.00094 0.00000 0.00185 0.00185 1.78122 A3 1.59866 -0.00149 0.00000 -0.00350 -0.00350 1.59516 A4 1.31220 0.00131 0.00000 0.00339 0.00339 1.31560 D1 -0.00057 0.00004 0.00000 0.00040 0.00040 -0.00017 D2 0.00045 -0.00003 0.00000 -0.00032 -0.00032 0.00013 D3 0.00057 -0.00004 0.00000 -0.00040 -0.00040 0.00017 D4 -0.00046 0.00003 0.00000 0.00032 0.00032 -0.00013 Item Value Threshold Converged? Maximum Force 0.001757 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.004481 0.001800 NO RMS Displacement 0.002358 0.001200 NO Predicted change in Energy=-1.285449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.715831 -1.508810 -0.004669 2 7 0 -1.997506 0.136335 0.003822 3 16 0 -0.449689 0.754510 0.011835 4 15 0 0.383870 -1.193314 0.002885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.669105 0.000000 3 S 2.593454 1.666716 0.000000 4 P 2.123285 2.727439 2.118708 0.000000 Symmetry turned off by external request. Stoichiometry NPS2 Framework group C1[X(NPS2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6219914 4.7001803 2.5599626 Standard basis: 6-31G(d,p) (6D, 7F) 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 263.4331572205 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 8.16D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pah111\3rdyearcomplab\S2NP_opt.chk" B after Tr= 0.000041 0.000216 -0.000023 Rot= 1.000000 0.000012 0.000022 0.000057 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4383148. 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) = -1192.42315626 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000957244 -0.000035258 -0.000012162 2 7 -0.000620365 -0.000301021 0.000017716 3 16 0.000646422 0.000552336 -0.000012170 4 15 -0.000983301 -0.000216057 0.000006616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983301 RMS 0.000510733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886844 RMS 0.000354185 Search for a local minimum. Step number 7 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 DE= -1.70D-05 DEPred=-1.29D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.39D-03 DXNew= 7.1352D-01 2.5162D-02 Trust test= 1.32D+00 RLast= 8.39D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34954 R2 0.01107 0.25580 R3 -0.04424 0.03017 0.24845 R4 0.00482 -0.00062 -0.00186 0.17770 A1 -0.02946 -0.02419 -0.00661 -0.00203 0.29062 A2 0.03112 0.03151 0.01014 -0.00007 -0.05137 A3 -0.02779 -0.05519 0.00806 -0.00044 0.04694 A4 0.02610 0.04848 -0.01174 0.00243 -0.03675 D1 0.00021 -0.00075 0.00031 0.00078 0.00067 D2 -0.00017 0.00083 -0.00004 -0.00061 -0.00050 D3 -0.00080 0.00314 0.00000 -0.00132 -0.00170 D4 0.00000 0.00029 0.00018 0.00045 0.00003 A2 A3 A4 D1 D2 A2 0.31412 A3 -0.05446 0.29138 A4 0.04204 -0.03401 0.27868 D1 -0.00041 0.00023 -0.00023 0.03132 D2 0.00014 -0.00013 0.00010 -0.01487 0.02418 D3 0.00096 -0.00059 0.00056 -0.01518 0.01091 D4 0.00011 -0.00006 0.00005 0.01718 -0.01319 D3 D4 D3 0.03491 D4 -0.01644 0.01615 ITU= 1 0 -1 1 1 1 0 Eigenvalues --- 0.07138 0.18176 0.18633 0.24707 0.34747 Eigenvalues --- 0.47841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.48189872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48164 -0.48164 Iteration 1 RMS(Cart)= 0.00141724 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15415 0.00009 0.00002 0.00060 0.00062 3.15477 R2 4.01243 -0.00089 -0.00161 -0.00309 -0.00470 4.00772 R3 3.14964 0.00065 0.00240 0.00117 0.00357 3.15321 R4 4.00378 0.00012 -0.00091 0.00157 0.00066 4.00444 A1 1.59121 0.00008 -0.00084 0.00129 0.00045 1.59165 A2 1.78122 -0.00001 0.00089 -0.00102 -0.00013 1.78109 A3 1.59516 -0.00039 -0.00168 -0.00036 -0.00205 1.59311 A4 1.31560 0.00033 0.00163 0.00009 0.00173 1.31732 D1 -0.00017 0.00002 0.00019 -0.00008 0.00011 -0.00005 D2 0.00013 -0.00001 -0.00015 0.00006 -0.00009 0.00004 D3 0.00017 -0.00002 -0.00019 0.00008 -0.00011 0.00005 D4 -0.00013 0.00001 0.00015 -0.00006 0.00009 -0.00004 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.003032 0.001800 NO RMS Displacement 0.001417 0.001200 NO Predicted change in Energy=-4.027843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.714873 -1.509360 -0.004715 2 7 0 -1.997863 0.135890 0.003874 3 16 0 -0.448687 0.755756 0.011799 4 15 0 0.382266 -1.193565 0.002915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.669433 0.000000 3 S 2.595044 1.668606 0.000000 4 P 2.120796 2.726255 2.119060 0.000000 Symmetry turned off by external request. Stoichiometry NPS2 Framework group C1[X(NPS2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6302127 4.6944667 2.5599677 Standard basis: 6-31G(d,p) (6D, 7F) 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 263.4230237717 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 8.15D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pah111\3rdyearcomplab\S2NP_opt.chk" B after Tr= 0.000227 0.000062 -0.000006 Rot= 1.000000 0.000004 0.000006 0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4383148. 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) = -1192.42316111 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000502761 0.000276414 -0.000003210 2 7 -0.000210594 -0.000120331 0.000009561 3 16 0.000001602 -0.000067935 -0.000009097 4 15 -0.000293770 -0.000088148 0.000002746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502761 RMS 0.000201429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369878 RMS 0.000151969 Search for a local minimum. Step number 8 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 DE= -4.85D-06 DEPred=-4.03D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-03 DXNew= 7.1352D-01 1.9706D-02 Trust test= 1.20D+00 RLast= 6.57D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35858 R2 0.01025 0.18231 R3 -0.02489 0.04554 0.23946 R4 0.00572 0.01249 0.00650 0.17347 A1 -0.04041 0.00528 -0.01688 -0.01247 0.28490 A2 0.04228 0.00755 0.01982 0.00951 -0.04829 A3 -0.04398 -0.04845 0.00109 -0.00911 0.05265 A4 0.04256 0.03641 -0.00348 0.01212 -0.04008 D1 0.00023 0.00010 0.00007 0.00072 0.00042 D2 -0.00012 0.00023 0.00036 -0.00053 -0.00026 D3 -0.00054 0.00086 0.00083 -0.00092 -0.00110 D4 0.00008 0.00036 0.00017 0.00050 -0.00010 A2 A3 A4 D1 D2 A2 0.31337 A3 -0.06123 0.30244 A4 0.04653 -0.04442 0.28832 D1 -0.00028 0.00025 -0.00026 0.03130 D2 -0.00007 -0.00012 0.00009 -0.01492 0.02427 D3 0.00056 -0.00080 0.00069 -0.01519 0.01098 D4 0.00022 -0.00019 0.00012 0.01719 -0.01324 D3 D4 D3 0.03494 D4 -0.01648 0.01617 ITU= 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.07155 0.13229 0.17513 0.24681 0.32520 Eigenvalues --- 0.49930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.56698663D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59018 -0.84634 0.25616 Iteration 1 RMS(Cart)= 0.00058904 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15477 -0.00014 0.00035 -0.00068 -0.00033 3.15444 R2 4.00772 -0.00037 -0.00192 -0.00064 -0.00256 4.00516 R3 3.15321 0.00004 0.00083 -0.00003 0.00080 3.15401 R4 4.00444 0.00000 0.00088 -0.00071 0.00017 4.00461 A1 1.59165 0.00024 0.00071 0.00017 0.00088 1.59253 A2 1.78109 -0.00022 -0.00055 -0.00017 -0.00072 1.78038 A3 1.59311 0.00007 -0.00031 0.00002 -0.00029 1.59282 A4 1.31732 -0.00009 0.00015 -0.00002 0.00013 1.31745 D1 -0.00005 0.00001 -0.00004 0.00014 0.00011 0.00005 D2 0.00004 -0.00001 0.00003 -0.00011 -0.00008 -0.00004 D3 0.00005 -0.00001 0.00004 -0.00014 -0.00011 -0.00005 D4 -0.00004 0.00001 -0.00003 0.00011 0.00008 0.00004 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-6.047381D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6694 -DE/DX = -0.0001 ! ! R2 R(1,4) 2.1208 -DE/DX = -0.0004 ! ! R3 R(2,3) 1.6686 -DE/DX = 0.0 ! ! R4 R(3,4) 2.1191 -DE/DX = 0.0 ! ! A1 A(2,1,4) 91.1951 -DE/DX = 0.0002 ! ! A2 A(1,2,3) 102.0491 -DE/DX = -0.0002 ! ! A3 A(2,3,4) 91.2787 -DE/DX = 0.0001 ! ! A4 A(1,4,3) 75.4771 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) -0.003 -DE/DX = 0.0 ! ! D2 D(2,1,4,3) 0.0024 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 0.003 -DE/DX = 0.0 ! ! D4 D(2,3,4,1) -0.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.714873 -1.509360 -0.004715 2 7 0 -1.997863 0.135890 0.003874 3 16 0 -0.448687 0.755756 0.011799 4 15 0 0.382266 -1.193565 0.002915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.669433 0.000000 3 S 2.595044 1.668606 0.000000 4 P 2.120796 2.726255 2.119060 0.000000 Symmetry turned off by external request. Stoichiometry NPS2 Framework group C1[X(NPS2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6302127 4.6944667 2.5599677 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95641 -88.95632 -77.12675 -14.39407 -8.01690 Alpha occ. eigenvalues -- -8.01679 -6.59872 -5.98100 -5.98089 -5.97668 Alpha occ. eigenvalues -- -5.97658 -5.97412 -5.97399 -4.76210 -4.75887 Alpha occ. eigenvalues -- -4.75583 -0.97422 -0.75556 -0.70807 -0.51666 Alpha occ. eigenvalues -- -0.47873 -0.42022 -0.41328 -0.32657 -0.29246 Alpha occ. eigenvalues -- -0.28765 -0.24620 Alpha virt. eigenvalues -- -0.10257 -0.07912 -0.07357 0.05800 0.06037 Alpha virt. eigenvalues -- 0.23200 0.25648 0.25842 0.28914 0.30198 Alpha virt. eigenvalues -- 0.31684 0.34240 0.35186 0.35241 0.37406 Alpha virt. eigenvalues -- 0.42996 0.44559 0.49984 0.55622 0.56915 Alpha virt. eigenvalues -- 0.59611 0.63813 0.68860 0.71745 0.76265 Alpha virt. eigenvalues -- 0.79035 0.81527 0.81827 0.85792 0.90352 Alpha virt. eigenvalues -- 0.96120 0.97341 1.01688 1.08807 1.14316 Alpha virt. eigenvalues -- 1.27979 1.82301 1.82616 1.91549 2.21246 Alpha virt. eigenvalues -- 2.38583 3.36126 3.62247 3.86225 3.94716 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.470768 0.210219 -0.138832 0.186191 2 N 0.210219 7.210949 0.210609 -0.064496 3 S -0.138832 0.210609 15.469611 0.185911 4 P 0.186191 -0.064496 0.185911 14.669468 Mulliken charges: 1 1 S 0.271654 2 N -0.567282 3 S 0.272702 4 P 0.022926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.271654 2 N -0.567282 3 S 0.272702 4 P 0.022926 Electronic spatial extent (au): = 626.3977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2991 Y= -0.7229 Z= -0.0005 Tot= 1.4867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4898 YY= -41.2793 ZZ= -45.3025 XY= 2.6162 XZ= 0.0200 YZ= 0.0241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7993 YY= 3.4112 ZZ= -0.6120 XY= 2.6162 XZ= 0.0200 YZ= 0.0241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 111.3543 YYY= 65.5872 ZZZ= -0.4600 XYY= 30.5070 XXY= 21.7071 XXZ= -0.1637 XZZ= 33.2931 YZZ= 25.8378 YYZ= -0.1943 XYZ= -0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.5821 YYYY= -355.1126 ZZZZ= -60.6699 XXXY= -49.4966 XXXZ= 0.1072 YYYX= -58.7239 YYYZ= -0.3089 ZZZX= -0.0214 ZZZY= -0.4677 XXYY= -136.9989 XXZZ= -84.8422 YYZZ= -76.7424 XXYZ= -0.1346 YYXZ= -0.0062 ZZXY= -20.3612 N-N= 2.634230237717D+02 E-N=-3.358037371227D+03 KE= 1.188351519886D+03 1|1| IMPERIAL COLLEGE-CHWS-LAP50|FOpt|RB3LYP|6-31G(d,p)|N1P1S2|PAH111| 14-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||Title Card Required||0,1|S,-1.7148726575,-1.5093603268,-0.0047146483|N,-1.99 78633109,0.1358900395,0.0038741129|S,-0.4486865017,0.7557562867,0.0117 992443|P,0.3822656601,-1.1935648295,0.0029145112||Version=EM64W-G09Rev D.01|HF=-1192.4231611|RMSD=2.311e-009|RMSF=2.014e-004|Dipole=0.5110975 ,-0.2844092,-0.0001781|Quadrupole=-2.0812023,2.5361739,-0.4549716,1.94 50486,0.0148594,0.0179271|PG=C01 [X(N1P1S2)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 4 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 17:09:52 2013.