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testTS2freq.out
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testTS2freq.out
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Entering Gaussian System, Link 0=/usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/g16
Initial command:
/usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1.exe "/scratch/sl884/TS2uncatalysed1a_freq_B3LYP_631pGd-1/Gau-28395.inp" -scrdir="/scratch/sl884/TS2uncatalysed1a_freq_B3LYP_631pGd-1/"
Entering Link 1 = /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1.exe PID= 28399.
Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision B.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, 2016.
******************************************
Gaussian 16: ES64L-G16RevB.01 20-Dec-2017
17-Dec-2018
******************************************
%nproc=16
Will use up to 16 processors via shared memory.
%mem=16GB
%chk=TS2uncatalysed1a_freq_B3LYP_631pGd-1.chk
------------------------------------------------------
#p B3LYP/6-31+G* Int=Ultrafine freq=(hpmodes,intmodes)
------------------------------------------------------
1/10=4,18=20,30=1,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=11,11=2,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3;
4//1;
5/5=2,38=5,98=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=31,10=1,25=1/1,2,3,16;
1/10=4,18=20,30=1/3;
99//99;
Leave Link 1 at Mon Dec 17 21:57:10 2018, MaxMem= 2147483648 cpu: 0.9 elap: 0.1
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l101.exe)
------------------------------------
TS2uncatalysed1a_freq_B3LYP_631pGd-1
------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
H 4.04021 -1.8027 -1.76085
H 3.21827 1.77148 1.88224
C -0.90796 0.91235 -0.54119
C -2.23664 0.61893 -1.10929
H -0.66759 1.87778 -0.1086
C 0.05977 -0.09131 -0.6543
H 3.01764 3.24909 0.8892
H 4.03295 1.90439 0.28931
C -2.32609 -1.66413 0.09954
O -0.19844 -1.2198 -1.16774
P 1.7144 0.04732 0.15575
O 1.96225 1.64544 0.2132
O 2.798 -0.39852 -0.96771
O 1.849 -0.69098 1.44791
C 3.13847 2.1645 0.86418
C 3.14594 -1.7887 -1.13408
H 3.35826 -2.24707 -0.164
H 2.3277 -2.31794 -1.63041
C -3.0542 -0.39039 -0.09652
H -1.13993 0.04952 2.65275
C -3.08869 1.85451 -1.42214
C -2.9869 0.26236 1.30506
H -3.83873 -0.082 1.91291
H -2.11408 0.01624 -2.0154
H -4.05325 -0.51054 -0.52737
C -1.53656 -1.59211 1.24565
H -3.00289 1.35379 1.30472
H -2.39679 -2.51565 -0.56614
C -1.7226 -0.34557 1.82731
H -0.78206 -2.31355 1.53443
H -4.08575 1.57041 -1.77998
H -3.21582 2.50791 -0.55135
H -2.60783 2.44736 -2.2084
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 33 NQM= 33 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 1 1 12 12 1 12 1 1 12 16
AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146
NucSpn= 1 1 0 0 1 0 1 1 0 0
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000
AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 8.0000000
Atom 11 12 13 14 15 16 17 18 19 20
IAtWgt= 31 16 16 16 12 12 1 1 12 1
AtmWgt= 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 1 0 0 0 0 0 1 1 0 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 15.0000000 8.0000000 8.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Atom 21 22 23 24 25 26 27 28 29 30
IAtWgt= 12 12 1 1 1 12 1 1 12 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250
NucSpn= 0 0 1 1 1 0 1 1 0 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000
Atom 31 32 33
IAtWgt= 1 1 1
AtmWgt= 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Dec 17 21:57:10 2018, MaxMem= 2147483648 cpu: 5.1 elap: 0.4
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,16) 1.0921 calculate D2E/DX2 analytically !
! R2 R(2,15) 1.0942 calculate D2E/DX2 analytically !
! R3 R(3,4) 1.4745 calculate D2E/DX2 analytically !
! R4 R(3,5) 1.0849 calculate D2E/DX2 analytically !
! R5 R(3,6) 1.3988 calculate D2E/DX2 analytically !
! R6 R(4,19) 1.6471 calculate D2E/DX2 analytically !
! R7 R(4,21) 1.5331 calculate D2E/DX2 analytically !
! R8 R(4,24) 1.0951 calculate D2E/DX2 analytically !
! R9 R(6,10) 1.2664 calculate D2E/DX2 analytically !
! R10 R(6,11) 1.8475 calculate D2E/DX2 analytically !
! R11 R(7,15) 1.0916 calculate D2E/DX2 analytically !
! R12 R(8,15) 1.0946 calculate D2E/DX2 analytically !
! R13 R(9,19) 1.4802 calculate D2E/DX2 analytically !
! R14 R(9,26) 1.3936 calculate D2E/DX2 analytically !
! R15 R(9,28) 1.0831 calculate D2E/DX2 analytically !
! R16 R(11,12) 1.6183 calculate D2E/DX2 analytically !
! R17 R(11,13) 1.6233 calculate D2E/DX2 analytically !
! R18 R(11,14) 1.4943 calculate D2E/DX2 analytically !
! R19 R(12,15) 1.4411 calculate D2E/DX2 analytically !
! R20 R(13,16) 1.4427 calculate D2E/DX2 analytically !
! R21 R(16,17) 1.0937 calculate D2E/DX2 analytically !
! R22 R(16,18) 1.0936 calculate D2E/DX2 analytically !
! R23 R(19,22) 1.5476 calculate D2E/DX2 analytically !
! R24 R(19,25) 1.0946 calculate D2E/DX2 analytically !
! R25 R(20,29) 1.0849 calculate D2E/DX2 analytically !
! R26 R(21,31) 1.0968 calculate D2E/DX2 analytically !
! R27 R(21,32) 1.0961 calculate D2E/DX2 analytically !
! R28 R(21,33) 1.0959 calculate D2E/DX2 analytically !
! R29 R(22,23) 1.1017 calculate D2E/DX2 analytically !
! R30 R(22,27) 1.0915 calculate D2E/DX2 analytically !
! R31 R(22,29) 1.4969 calculate D2E/DX2 analytically !
! R32 R(26,29) 1.3881 calculate D2E/DX2 analytically !
! R33 R(26,30) 1.0831 calculate D2E/DX2 analytically !
! A1 A(4,3,5) 122.0296 calculate D2E/DX2 analytically !
! A2 A(4,3,6) 116.7096 calculate D2E/DX2 analytically !
! A3 A(5,3,6) 121.163 calculate D2E/DX2 analytically !
! A4 A(3,4,19) 109.4095 calculate D2E/DX2 analytically !
! A5 A(3,4,21) 114.7732 calculate D2E/DX2 analytically !
! A6 A(3,4,24) 109.1138 calculate D2E/DX2 analytically !
! A7 A(19,4,21) 110.089 calculate D2E/DX2 analytically !
! A8 A(19,4,24) 103.1248 calculate D2E/DX2 analytically !
! A9 A(21,4,24) 109.6872 calculate D2E/DX2 analytically !
! A10 A(3,6,10) 122.0797 calculate D2E/DX2 analytically !
! A11 A(3,6,11) 122.0273 calculate D2E/DX2 analytically !
! A12 A(10,6,11) 115.2924 calculate D2E/DX2 analytically !
! A13 A(19,9,26) 110.068 calculate D2E/DX2 analytically !
! A14 A(19,9,28) 124.2627 calculate D2E/DX2 analytically !
! A15 A(26,9,28) 125.6652 calculate D2E/DX2 analytically !
! A16 A(6,11,12) 103.1107 calculate D2E/DX2 analytically !
! A17 A(6,11,13) 105.8896 calculate D2E/DX2 analytically !
! A18 A(6,11,14) 115.0087 calculate D2E/DX2 analytically !
! A19 A(12,11,13) 101.1609 calculate D2E/DX2 analytically !
! A20 A(12,11,14) 116.3239 calculate D2E/DX2 analytically !
! A21 A(13,11,14) 113.7435 calculate D2E/DX2 analytically !
! A22 A(11,12,15) 119.7854 calculate D2E/DX2 analytically !
! A23 A(11,13,16) 120.3616 calculate D2E/DX2 analytically !
! A24 A(2,15,7) 110.0978 calculate D2E/DX2 analytically !
! A25 A(2,15,8) 110.1015 calculate D2E/DX2 analytically !
! A26 A(2,15,12) 110.5149 calculate D2E/DX2 analytically !
! A27 A(7,15,8) 109.7908 calculate D2E/DX2 analytically !
! A28 A(7,15,12) 106.1342 calculate D2E/DX2 analytically !
! A29 A(8,15,12) 110.1294 calculate D2E/DX2 analytically !
! A30 A(1,16,13) 106.0231 calculate D2E/DX2 analytically !
! A31 A(1,16,17) 110.1625 calculate D2E/DX2 analytically !
! A32 A(1,16,18) 110.2421 calculate D2E/DX2 analytically !
! A33 A(13,16,17) 110.3881 calculate D2E/DX2 analytically !
! A34 A(13,16,18) 109.7686 calculate D2E/DX2 analytically !
! A35 A(17,16,18) 110.1795 calculate D2E/DX2 analytically !
! A36 A(4,19,9) 111.3831 calculate D2E/DX2 analytically !
! A37 A(4,19,22) 106.0707 calculate D2E/DX2 analytically !
! A38 A(4,19,25) 106.1568 calculate D2E/DX2 analytically !
! A39 A(9,19,22) 102.8035 calculate D2E/DX2 analytically !
! A40 A(9,19,25) 113.9936 calculate D2E/DX2 analytically !
! A41 A(22,19,25) 116.2617 calculate D2E/DX2 analytically !
! A42 A(4,21,31) 111.2877 calculate D2E/DX2 analytically !
! A43 A(4,21,32) 112.5058 calculate D2E/DX2 analytically !
! A44 A(4,21,33) 109.7881 calculate D2E/DX2 analytically !
! A45 A(31,21,32) 107.9493 calculate D2E/DX2 analytically !
! A46 A(31,21,33) 107.7554 calculate D2E/DX2 analytically !
! A47 A(32,21,33) 107.362 calculate D2E/DX2 analytically !
! A48 A(19,22,23) 109.5251 calculate D2E/DX2 analytically !
! A49 A(19,22,27) 114.8864 calculate D2E/DX2 analytically !
! A50 A(19,22,29) 100.4514 calculate D2E/DX2 analytically !
! A51 A(23,22,27) 107.5413 calculate D2E/DX2 analytically !
! A52 A(23,22,29) 109.4886 calculate D2E/DX2 analytically !
! A53 A(27,22,29) 114.7438 calculate D2E/DX2 analytically !
! A54 A(9,26,29) 108.3673 calculate D2E/DX2 analytically !
! A55 A(9,26,30) 125.4153 calculate D2E/DX2 analytically !
! A56 A(29,26,30) 125.4355 calculate D2E/DX2 analytically !
! A57 A(20,29,22) 124.8318 calculate D2E/DX2 analytically !
! A58 A(20,29,26) 125.0223 calculate D2E/DX2 analytically !
! A59 A(22,29,26) 109.3722 calculate D2E/DX2 analytically !
! D1 D(5,3,4,19) -107.0067 calculate D2E/DX2 analytically !
! D2 D(5,3,4,21) 17.3049 calculate D2E/DX2 analytically !
! D3 D(5,3,4,24) 140.8512 calculate D2E/DX2 analytically !
! D4 D(6,3,4,19) 76.5525 calculate D2E/DX2 analytically !
! D5 D(6,3,4,21) -159.1359 calculate D2E/DX2 analytically !
! D6 D(6,3,4,24) -35.5897 calculate D2E/DX2 analytically !
! D7 D(4,3,6,10) -2.846 calculate D2E/DX2 analytically !
! D8 D(4,3,6,11) -173.5397 calculate D2E/DX2 analytically !
! D9 D(5,3,6,10) -179.3198 calculate D2E/DX2 analytically !
! D10 D(5,3,6,11) 9.9865 calculate D2E/DX2 analytically !
! D11 D(3,4,19,9) -59.6167 calculate D2E/DX2 analytically !
! D12 D(3,4,19,22) 51.5123 calculate D2E/DX2 analytically !
! D13 D(3,4,19,25) 175.7662 calculate D2E/DX2 analytically !
! D14 D(21,4,19,9) 173.3757 calculate D2E/DX2 analytically !
! D15 D(21,4,19,22) -75.4953 calculate D2E/DX2 analytically !
! D16 D(21,4,19,25) 48.7586 calculate D2E/DX2 analytically !
! D17 D(24,4,19,9) 56.4005 calculate D2E/DX2 analytically !
! D18 D(24,4,19,22) 167.5295 calculate D2E/DX2 analytically !
! D19 D(24,4,19,25) -68.2166 calculate D2E/DX2 analytically !
! D20 D(3,4,21,31) -176.3403 calculate D2E/DX2 analytically !
! D21 D(3,4,21,32) -55.0452 calculate D2E/DX2 analytically !
! D22 D(3,4,21,33) 64.4499 calculate D2E/DX2 analytically !
! D23 D(19,4,21,31) -52.3887 calculate D2E/DX2 analytically !
! D24 D(19,4,21,32) 68.9064 calculate D2E/DX2 analytically !
! D25 D(19,4,21,33) -171.5984 calculate D2E/DX2 analytically !
! D26 D(24,4,21,31) 60.4198 calculate D2E/DX2 analytically !
! D27 D(24,4,21,32) -178.2852 calculate D2E/DX2 analytically !
! D28 D(24,4,21,33) -58.79 calculate D2E/DX2 analytically !
! D29 D(3,6,11,12) -28.4761 calculate D2E/DX2 analytically !
! D30 D(3,6,11,13) -134.3153 calculate D2E/DX2 analytically !
! D31 D(3,6,11,14) 99.1905 calculate D2E/DX2 analytically !
! D32 D(10,6,11,12) 160.2406 calculate D2E/DX2 analytically !
! D33 D(10,6,11,13) 54.4013 calculate D2E/DX2 analytically !
! D34 D(10,6,11,14) -72.0928 calculate D2E/DX2 analytically !
! D35 D(26,9,19,4) 94.4396 calculate D2E/DX2 analytically !
! D36 D(26,9,19,22) -18.7548 calculate D2E/DX2 analytically !
! D37 D(26,9,19,25) -145.4689 calculate D2E/DX2 analytically !
! D38 D(28,9,19,4) -84.8546 calculate D2E/DX2 analytically !
! D39 D(28,9,19,22) 161.951 calculate D2E/DX2 analytically !
! D40 D(28,9,19,25) 35.2369 calculate D2E/DX2 analytically !
! D41 D(19,9,26,29) 0.9515 calculate D2E/DX2 analytically !
! D42 D(19,9,26,30) -169.3459 calculate D2E/DX2 analytically !
! D43 D(28,9,26,29) -179.7665 calculate D2E/DX2 analytically !
! D44 D(28,9,26,30) 9.9361 calculate D2E/DX2 analytically !
! D45 D(6,11,12,15) 176.2125 calculate D2E/DX2 analytically !
! D46 D(13,11,12,15) -74.3681 calculate D2E/DX2 analytically !
! D47 D(14,11,12,15) 49.377 calculate D2E/DX2 analytically !
! D48 D(6,11,13,16) -86.8744 calculate D2E/DX2 analytically !
! D49 D(12,11,13,16) 165.8749 calculate D2E/DX2 analytically !
! D50 D(14,11,13,16) 40.3839 calculate D2E/DX2 analytically !
! D51 D(11,12,15,2) -53.4035 calculate D2E/DX2 analytically !
! D52 D(11,12,15,7) -172.7558 calculate D2E/DX2 analytically !
! D53 D(11,12,15,8) 68.4653 calculate D2E/DX2 analytically !
! D54 D(11,13,16,1) -166.9083 calculate D2E/DX2 analytically !
! D55 D(11,13,16,17) -47.6126 calculate D2E/DX2 analytically !
! D56 D(11,13,16,18) 74.0313 calculate D2E/DX2 analytically !
! D57 D(4,19,22,23) 155.1938 calculate D2E/DX2 analytically !
! D58 D(4,19,22,27) 34.0613 calculate D2E/DX2 analytically !
! D59 D(4,19,22,29) -89.6329 calculate D2E/DX2 analytically !
! D60 D(9,19,22,23) -87.7687 calculate D2E/DX2 analytically !
! D61 D(9,19,22,27) 151.0988 calculate D2E/DX2 analytically !
! D62 D(9,19,22,29) 27.4046 calculate D2E/DX2 analytically !
! D63 D(25,19,22,23) 37.4801 calculate D2E/DX2 analytically !
! D64 D(25,19,22,27) -83.6524 calculate D2E/DX2 analytically !
! D65 D(25,19,22,29) 152.6534 calculate D2E/DX2 analytically !
! D66 D(19,22,29,20) 160.8254 calculate D2E/DX2 analytically !
! D67 D(19,22,29,26) -28.8457 calculate D2E/DX2 analytically !
! D68 D(23,22,29,20) -83.9737 calculate D2E/DX2 analytically !
! D69 D(23,22,29,26) 86.3551 calculate D2E/DX2 analytically !
! D70 D(27,22,29,20) 37.0325 calculate D2E/DX2 analytically !
! D71 D(27,22,29,26) -152.6387 calculate D2E/DX2 analytically !
! D72 D(9,26,29,20) -171.1738 calculate D2E/DX2 analytically !
! D73 D(9,26,29,22) 18.5201 calculate D2E/DX2 analytically !
! D74 D(30,26,29,20) -0.8788 calculate D2E/DX2 analytically !
! D75 D(30,26,29,22) -171.1849 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Mon Dec 17 21:57:10 2018, MaxMem= 2147483648 cpu: 0.5 elap: 0.1
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 4.040209 -1.802703 -1.760852
2 1 0 3.218272 1.771483 1.882238
3 6 0 -0.907960 0.912352 -0.541193
4 6 0 -2.236644 0.618928 -1.109289
5 1 0 -0.667594 1.877781 -0.108601
6 6 0 0.059770 -0.091306 -0.654298
7 1 0 3.017645 3.249093 0.889204
8 1 0 4.032949 1.904389 0.289309
9 6 0 -2.326092 -1.664134 0.099538
10 8 0 -0.198444 -1.219797 -1.167738
11 15 0 1.714402 0.047315 0.155754
12 8 0 1.962248 1.645443 0.213203
13 8 0 2.797997 -0.398519 -0.967708
14 8 0 1.849002 -0.690982 1.447907
15 6 0 3.138472 2.164499 0.864181
16 6 0 3.145941 -1.788696 -1.134082
17 1 0 3.358262 -2.247073 -0.164004
18 1 0 2.327696 -2.317945 -1.630409
19 6 0 -3.054202 -0.390392 -0.096515
20 1 0 -1.139934 0.049515 2.652749
21 6 0 -3.088686 1.854507 -1.422142
22 6 0 -2.986897 0.262360 1.305062
23 1 0 -3.838734 -0.082004 1.912908
24 1 0 -2.114081 0.016235 -2.015404
25 1 0 -4.053251 -0.510543 -0.527374
26 6 0 -1.536564 -1.592109 1.245648
27 1 0 -3.002889 1.353788 1.304720
28 1 0 -2.396792 -2.515650 -0.566143
29 6 0 -1.722597 -0.345573 1.827313
30 1 0 -0.782056 -2.313548 1.534426
31 1 0 -4.085749 1.570410 -1.779980
32 1 0 -3.215824 2.507914 -0.551348
33 1 0 -2.607825 2.447359 -2.208401
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 H 0.000000
2 H 5.169380 0.000000
3 C 5.774380 4.861781 0.000000
4 C 6.759269 6.327221 1.474528 0.000000
5 H 6.199944 4.367459 1.084880 2.246777 0.000000
6 C 4.471827 4.458714 1.398794 2.446419 2.168905
7 H 5.795608 1.791563 4.787146 6.206391 4.056735
8 H 4.236242 1.794097 5.107490 6.551052 4.717430
9 C 6.634006 6.761764 3.009969 2.584886 3.916516
10 O 4.319461 5.470289 2.332816 2.745648 3.307093
11 P 3.536287 2.866204 2.847948 4.187820 3.015691
12 O 4.483807 2.092644 3.056899 4.520333 2.659625
13 O 2.035657 3.606623 3.954038 5.138371 4.234375
14 O 4.041466 2.850838 3.758728 4.994759 3.918484
15 C 4.841758 1.094198 4.462797 5.930872 3.938864
16 C 1.092132 4.666722 4.907269 5.896566 5.388665
17 H 1.792328 4.511707 5.322113 6.356925 5.764114
18 H 1.793095 5.463995 4.700072 5.452521 5.375107
19 C 7.422621 6.923373 2.549752 1.647070 3.292515
20 H 7.052976 4.748981 3.316559 3.959790 3.345253
21 C 8.019417 7.120642 2.533632 1.533137 2.754563
22 C 7.940059 6.412075 2.855368 2.553255 3.160252
23 H 8.862001 7.296416 3.949784 3.491658 4.240682
24 H 6.422509 6.834215 2.105006 1.095128 3.032091
25 H 8.288259 7.993054 3.452199 2.216843 4.164389
26 C 6.339068 5.858964 3.140106 3.305227 3.824818
27 H 8.304601 6.261856 2.826834 2.637156 2.779505
28 H 6.585636 7.476832 3.737438 3.185315 4.743596
29 C 6.943205 5.375605 2.802825 3.133391 3.131150
30 H 5.862939 5.728095 3.838030 4.207668 4.503319
31 H 8.798264 8.173187 3.473611 2.185025 3.817299
32 H 8.526097 6.918256 2.805737 2.199627 2.662061
33 H 7.903144 7.150772 2.832908 2.165406 2.915146
6 7 8 9 10
6 C 0.000000
7 H 4.721196 0.000000
8 H 4.545255 1.788559 0.000000
9 C 2.955401 7.301979 7.294366 0.000000
10 O 1.266407 5.877518 5.457858 2.516011 0.000000
11 P 1.847487 3.533804 2.973587 4.388372 2.648808
12 O 2.718139 2.035321 2.088216 5.418125 3.845151
13 O 2.773174 4.098956 2.899756 5.384894 3.113385
14 O 2.824930 4.147537 3.584400 4.494055 3.363522
15 C 4.107656 1.091590 1.094634 6.715994 5.168865
16 C 3.554684 5.430420 4.056070 5.610747 3.392593
17 H 3.970865 5.606524 4.230287 5.720241 3.835744
18 H 3.324786 6.149503 4.941792 5.007787 2.793094
19 C 3.177640 7.147364 7.459396 1.480203 3.160820
20 H 3.520750 5.534695 5.982067 3.295823 4.134450
21 C 3.780020 6.676411 7.324564 3.908695 4.227241
22 C 3.639554 6.719229 7.280539 2.366713 4.010860
23 H 4.667865 7.691171 8.279204 2.842452 4.902720
24 H 2.567061 6.724785 6.831018 2.709533 2.432278
25 H 4.136280 8.132597 8.478532 2.169532 3.971479
26 C 2.900084 6.656208 6.645266 1.393596 2.784531
27 H 3.912279 6.325477 7.130024 3.319393 4.538866
28 H 3.452523 8.041544 7.849211 1.083148 2.621810
29 C 3.065922 6.022588 6.368210 2.255663 3.472411
30 H 3.230719 6.767349 6.521164 2.205604 2.972976
31 H 4.605843 7.771790 8.384912 4.134157 4.824027
32 H 4.182829 6.440549 7.322271 4.315236 4.835323
33 H 3.997014 6.471773 7.115705 4.723381 4.509560
11 12 13 14 15
11 P 0.000000
12 O 1.618252 0.000000
13 O 1.623303 2.504158 0.000000
14 O 1.494275 2.645033 2.611766 0.000000
15 C 2.648077 1.441074 3.168722 3.187043 0.000000
16 C 2.661563 3.874225 1.442684 3.090905 4.429544
17 H 2.840552 4.152448 2.092125 2.701396 4.535134
18 H 3.026708 4.386445 2.084359 3.514568 5.193519
19 C 4.795291 5.422667 5.916695 5.149466 6.767541
20 H 3.792390 4.256983 5.368030 3.306617 5.096753
21 C 5.368925 5.313191 6.319468 6.252796 6.640848
22 C 4.844519 5.253486 6.250379 4.931043 6.429048
23 H 5.825945 6.286848 7.241846 5.739113 7.404594
24 H 4.401383 4.923156 5.039662 5.310434 6.363675
25 H 5.834697 6.432959 6.866298 6.226627 7.798279
26 C 3.800574 4.877435 5.011190 3.509273 6.009458
27 H 5.027905 5.092058 6.471846 5.267109 6.210285
28 H 4.898147 6.076455 5.623996 5.041089 7.388421
29 C 3.842061 4.488605 5.315140 3.608265 5.555005
30 H 3.702258 4.995042 4.769150 3.092357 5.989380
31 H 6.301479 6.368412 7.205722 7.124213 7.715821
32 H 5.555328 5.304793 6.692290 6.315253 6.519105
33 H 5.480063 5.233813 6.233879 6.563618 6.522323
16 17 18 19 20
16 C 0.000000
17 H 1.093728 0.000000
18 H 1.093604 1.793720 0.000000
19 C 6.439998 6.676190 5.918878 0.000000
20 H 6.007315 5.782922 5.997897 3.378815 0.000000
21 C 7.226789 7.743966 6.840316 2.607307 4.864192
22 C 6.911437 6.979717 6.596959 1.547589 2.296266
23 H 7.809138 7.797297 7.455158 2.179077 2.801461
24 H 5.630483 6.204578 5.032494 2.175157 4.768828
25 H 7.336902 7.620899 6.723085 1.094612 4.349053
26 C 5.256198 5.135700 4.871452 2.355579 2.198222
27 H 7.323324 7.455709 7.107161 2.237913 2.643655
28 H 5.618977 5.775335 4.846910 2.273645 4.303607
29 C 5.878361 5.778942 5.678993 2.340148 1.084866
30 H 4.777611 4.475636 4.436976 3.394281 2.638710
31 H 7.999882 8.520437 7.501597 2.782605 5.535344
32 H 7.698863 8.122718 7.428587 2.938226 4.540846
33 H 7.225244 7.862026 6.884879 3.565410 5.615616
21 22 23 24 25
21 C 0.000000
22 C 3.159578 0.000000
23 H 3.928766 1.101676 0.000000
24 H 2.163575 3.442075 4.291353 0.000000
25 H 2.706373 2.256615 2.486894 2.500422 0.000000
26 C 4.626591 2.355006 2.832956 3.681678 3.262990
27 H 2.773780 1.091545 1.769189 3.688123 2.817012
28 H 4.506631 3.401025 3.761319 2.930994 2.601118
29 C 4.155179 1.496925 2.134205 3.879515 3.317185
30 H 5.606650 3.398416 3.803461 4.450109 4.266446
31 H 1.096765 3.526465 4.053259 2.521579 2.429083
32 H 1.096078 2.922529 3.628808 3.092857 3.132561
33 H 1.095858 4.154797 4.989790 2.488251 3.696524
26 27 28 29 30
26 C 0.000000
27 H 3.291186 0.000000
28 H 2.208055 4.340511 0.000000
29 C 1.388090 2.190908 3.300364 0.000000
30 H 1.083120 4.293509 2.657180 2.200756 0.000000
31 H 5.065007 3.276413 4.584960 4.718903 6.081513
32 H 4.781140 2.195982 5.089914 4.003766 5.789661
33 H 5.421748 3.700539 5.231922 4.987092 6.325221
31 32 33
31 H 0.000000
32 H 1.773477 0.000000
33 H 1.771114 1.766113 0.000000
Stoichiometry C11H17O4P
Framework group C1[X(C11H17O4P)]
Deg. of freedom 93
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 4.040209 -1.802703 -1.760852
2 1 0 3.218272 1.771483 1.882238
3 6 0 -0.907960 0.912352 -0.541193
4 6 0 -2.236644 0.618928 -1.109289
5 1 0 -0.667594 1.877781 -0.108601
6 6 0 0.059770 -0.091306 -0.654298
7 1 0 3.017645 3.249093 0.889204
8 1 0 4.032949 1.904389 0.289309
9 6 0 -2.326092 -1.664134 0.099538
10 8 0 -0.198444 -1.219797 -1.167738
11 15 0 1.714402 0.047315 0.155754
12 8 0 1.962248 1.645443 0.213203
13 8 0 2.797997 -0.398519 -0.967708
14 8 0 1.849002 -0.690982 1.447907
15 6 0 3.138472 2.164499 0.864181
16 6 0 3.145941 -1.788696 -1.134082
17 1 0 3.358262 -2.247073 -0.164004
18 1 0 2.327696 -2.317945 -1.630409
19 6 0 -3.054202 -0.390392 -0.096515
20 1 0 -1.139934 0.049515 2.652749
21 6 0 -3.088686 1.854507 -1.422142
22 6 0 -2.986897 0.262360 1.305062
23 1 0 -3.838734 -0.082004 1.912908
24 1 0 -2.114081 0.016235 -2.015404
25 1 0 -4.053251 -0.510543 -0.527374
26 6 0 -1.536564 -1.592109 1.245648
27 1 0 -3.002889 1.353788 1.304720
28 1 0 -2.396792 -2.515650 -0.566143
29 6 0 -1.722597 -0.345573 1.827313
30 1 0 -0.782056 -2.313548 1.534426
31 1 0 -4.085749 1.570410 -1.779980
32 1 0 -3.215824 2.507914 -0.551348
33 1 0 -2.607825 2.447359 -2.208401
---------------------------------------------------------------------
Rotational constants (GHZ): 0.8146133 0.3324518 0.3123643
Leave Link 202 at Mon Dec 17 21:57:10 2018, MaxMem= 2147483648 cpu: 0.9 elap: 0.1
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l301.exe)
Standard basis: 6-31+G(d) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 342 symmetry adapted cartesian basis functions of A symmetry.
There are 342 symmetry adapted basis functions of A symmetry.
342 basis functions, 604 primitive gaussians, 342 cartesian basis functions
65 alpha electrons 65 beta electrons
nuclear repulsion energy 1355.7407846469 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Dec 17 21:57:10 2018, MaxMem= 2147483648 cpu: 1.2 elap: 0.1
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 342 RedAO= T EigKep= 3.91D-06 NBF= 342
NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 341 341 341 341 341 MxSgAt= 33 MxSgA2= 33.
Leave Link 302 at Mon Dec 17 21:57:13 2018, MaxMem= 2147483648 cpu: 30.1 elap: 2.5
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Dec 17 21:57:13 2018, MaxMem= 2147483648 cpu: 2.5 elap: 0.2
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l401.exe)
ExpMin= 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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.
Harris En= -1071.70440694533
JPrj=0 DoOrth=F DoCkMO=F.
Leave Link 401 at Mon Dec 17 21:57:18 2018, MaxMem= 2147483648 cpu: 61.5 elap: 5.2
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 2147483648 LenX= 2147240550 LenY= 2147123145
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.
Fock matrices will be formed incrementally for 20 cycles.
Cycle 1 Pass 1 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 900000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
E= -1071.12652321023
DIIS: error= 1.83D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1071.12652321023 IErMin= 1 ErrMin= 1.83D-02
ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-01 BMatP= 5.83D-01
IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.076 Goal= None Shift= 0.000
GapD= 0.076 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=9.00D-02 MaxDP=1.30D+01 OVMax= 4.59D-01
Cycle 2 Pass 1 IDiag 1:
RMSU= 1.52D-02 CP: 1.34D+00
E= -1071.30489767638 Delta-E= -0.178374466143 Rises=F Damp=T
DIIS: error= 1.01D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1071.30489767638 IErMin= 2 ErrMin= 1.01D-02
ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-01 BMatP= 5.83D-01
IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01
Coeff-Com: -0.476D+00 0.148D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.428D+00 0.143D+01
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=1.49D-02 MaxDP=2.23D+00 DE=-1.78D-01 OVMax= 3.90D-01
Cycle 3 Pass 1 IDiag 1:
RMSU= 7.02D-03 CP: 1.13D+00 4.49D-01
E= -1071.55007016407 Delta-E= -0.245172487697 Rises=F Damp=F
DIIS: error= 1.20D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1071.55007016407 IErMin= 2 ErrMin= 1.01D-02
ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.04D-01
IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01
Coeff-Com: -0.365D+00 0.959D+00 0.406D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.321D+00 0.844D+00 0.477D+00
Gap= 0.114 Goal= None Shift= 0.000
RMSDP=1.02D-02 MaxDP=1.43D+00 DE=-2.45D-01 OVMax= 1.87D-01
Cycle 4 Pass 1 IDiag 1:
RMSU= 7.84D-03 CP: 1.03D+00 5.91D-01 4.67D-01
E= -1071.61944225159 Delta-E= -0.069372087512 Rises=F Damp=F
DIIS: error= 6.12D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1071.61944225159 IErMin= 4 ErrMin= 6.12D-03
ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-02 BMatP= 1.03D-01
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02
Coeff-Com: -0.135D+00 0.326D+00 0.336D+00 0.473D+00
Coeff-En: 0.000D+00 0.000D+00 0.259D+00 0.741D+00
Coeff: -0.127D+00 0.306D+00 0.331D+00 0.489D+00
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=4.55D-03 MaxDP=4.83D-01 DE=-6.94D-02 OVMax= 9.24D-02
Cycle 5 Pass 1 IDiag 1:
RMSU= 1.94D-03 CP: 1.03D+00 4.68D-01 6.24D-01 5.53D-01
E= -1071.64039658888 Delta-E= -0.020954337298 Rises=F Damp=F
DIIS: error= 2.49D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1071.64039658888 IErMin= 5 ErrMin= 2.49D-03
ErrMax= 2.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-03 BMatP= 2.80D-02
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02
Coeff-Com: -0.444D-01 0.924D-01 0.172D+00 0.358D+00 0.422D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.175D+00 0.825D+00
Coeff: -0.433D-01 0.901D-01 0.168D+00 0.354D+00 0.432D+00
Gap= 0.121 Goal= None Shift= 0.000
RMSDP=1.75D-03 MaxDP=2.57D-01 DE=-2.10D-02 OVMax= 3.31D-02
Cycle 6 Pass 1 IDiag 1:
RMSU= 5.71D-04 CP: 1.05D+00 5.34D-01 6.24D-01 6.44D-01 6.25D-01
E= -1071.64456529728 Delta-E= -0.004168708393 Rises=F Damp=F
DIIS: error= 6.39D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1071.64456529728 IErMin= 6 ErrMin= 6.39D-04
ErrMax= 6.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-04 BMatP= 4.70D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.39D-03
Coeff-Com: -0.929D-02 0.135D-01 0.500D-01 0.137D+00 0.266D+00 0.544D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.431D-01 0.957D+00
Coeff: -0.923D-02 0.134D-01 0.497D-01 0.136D+00 0.264D+00 0.546D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=4.81D-04 MaxDP=6.59D-02 DE=-4.17D-03 OVMax= 7.16D-03
Cycle 7 Pass 1 IDiag 1:
RMSU= 2.64D-04 CP: 1.04D+00 5.21D-01 6.26D-01 6.53D-01 6.31D-01
CP: 7.03D-01
E= -1071.64481798730 Delta-E= -0.000252690022 Rises=F Damp=F
DIIS: error= 2.71D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1071.64481798730 IErMin= 7 ErrMin= 2.71D-04
ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-05 BMatP= 3.61D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03
Coeff-Com: -0.101D-02-0.115D-02 0.893D-02 0.352D-01 0.111D+00 0.344D+00
Coeff-Com: 0.504D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.112D+00
Coeff-En: 0.888D+00
Coeff: -0.101D-02-0.114D-02 0.890D-02 0.351D-01 0.110D+00 0.343D+00
Coeff: 0.505D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=2.05D-04 MaxDP=2.14D-02 DE=-2.53D-04 OVMax= 4.46D-03
Cycle 8 Pass 1 IDiag 1:
RMSU= 1.21D-04 CP: 1.04D+00 5.26D-01 6.21D-01 6.58D-01 6.42D-01
CP: 7.22D-01 6.98D-01
E= -1071.64485911740 Delta-E= -0.000041130100 Rises=F Damp=F
DIIS: error= 9.81D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -1071.64485911740 IErMin= 8 ErrMin= 9.81D-05
ErrMax= 9.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-06 BMatP= 5.16D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.152D-03-0.174D-02 0.141D-02 0.986D-02 0.475D-01 0.168D+00
Coeff-Com: 0.308D+00 0.467D+00
Coeff: 0.152D-03-0.174D-02 0.141D-02 0.986D-02 0.475D-01 0.168D+00
Coeff: 0.308D+00 0.467D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=1.29D-04 MaxDP=1.43D-02 DE=-4.11D-05 OVMax= 2.18D-03
Cycle 9 Pass 1 IDiag 1:
RMSU= 3.33D-05 CP: 1.04D+00 5.21D-01 6.26D-01 6.53D-01 6.42D-01
CP: 7.17D-01 7.21D-01 5.94D-01
E= -1071.64486366421 Delta-E= -0.000004546811 Rises=F Damp=F
DIIS: error= 3.88D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -1071.64486366421 IErMin= 9 ErrMin= 3.88D-05
ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-07 BMatP= 4.61D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.269D-03-0.744D-03-0.847D-03-0.960D-03 0.924D-02 0.427D-01
Coeff-Com: 0.102D+00 0.330D+00 0.518D+00
Coeff: 0.269D-03-0.744D-03-0.847D-03-0.960D-03 0.924D-02 0.427D-01
Coeff: 0.102D+00 0.330D+00 0.518D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=2.93D-05 MaxDP=2.57D-03 DE=-4.55D-06 OVMax= 7.77D-04
Cycle 10 Pass 1 IDiag 1:
RMSU= 1.03D-05 CP: 1.04D+00 5.22D-01 6.24D-01 6.54D-01 6.46D-01
CP: 7.28D-01 7.35D-01 6.71D-01 7.20D-01
E= -1071.64486475142 Delta-E= -0.000001087209 Rises=F Damp=F
DIIS: error= 5.74D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -1071.64486475142 IErMin=10 ErrMin= 5.74D-06
ErrMax= 5.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-08 BMatP= 9.91D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.942D-04-0.163D-03-0.566D-03-0.151D-02 0.798D-03 0.783D-02
Coeff-Com: 0.270D-01 0.133D+00 0.280D+00 0.554D+00
Coeff: 0.942D-04-0.163D-03-0.566D-03-0.151D-02 0.798D-03 0.783D-02
Coeff: 0.270D-01 0.133D+00 0.280D+00 0.554D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=7.42D-06 MaxDP=9.99D-04 DE=-1.09D-06 OVMax= 8.00D-05
Cycle 11 Pass 1 IDiag 1:
RMSU= 2.75D-06 CP: 1.04D+00 5.22D-01 6.24D-01 6.53D-01 6.46D-01
CP: 7.27D-01 7.26D-01 6.90D-01 7.68D-01 5.96D-01
E= -1071.64486480166 Delta-E= -0.000000050240 Rises=F Damp=F
DIIS: error= 1.47D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -1071.64486480166 IErMin=11 ErrMin= 1.47D-06
ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 4.97D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.625D-05 0.523D-05-0.175D-03-0.564D-03-0.396D-03-0.452D-03
Coeff-Com: 0.254D-02 0.250D-01 0.787D-01 0.247D+00 0.648D+00
Coeff: 0.625D-05 0.523D-05-0.175D-03-0.564D-03-0.396D-03-0.452D-03
Coeff: 0.254D-02 0.250D-01 0.787D-01 0.247D+00 0.648D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=2.42D-06 MaxDP=1.84D-04 DE=-5.02D-08 OVMax= 3.35D-05
Cycle 12 Pass 1 IDiag 1:
RMSU= 1.11D-06 CP: 1.04D+00 5.22D-01 6.24D-01 6.54D-01 6.46D-01
CP: 7.27D-01 7.30D-01 6.90D-01 7.75D-01 6.31D-01
CP: 8.39D-01
E= -1071.64486480530 Delta-E= -0.000000003639 Rises=F Damp=F
DIIS: error= 6.29D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -1071.64486480530 IErMin=12 ErrMin= 6.29D-07
ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-10 BMatP= 3.20D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.133D-04 0.279D-04-0.203D-04-0.826D-04-0.327D-03-0.141D-02
Coeff-Com: -0.250D-02-0.766D-02 0.507D-03 0.389D-01 0.324D+00 0.649D+00
Coeff: -0.133D-04 0.279D-04-0.203D-04-0.826D-04-0.327D-03-0.141D-02
Coeff: -0.250D-02-0.766D-02 0.507D-03 0.389D-01 0.324D+00 0.649D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=7.85D-07 MaxDP=5.27D-05 DE=-3.64D-09 OVMax= 1.67D-05
Cycle 13 Pass 1 IDiag 1:
RMSU= 3.79D-07 CP: 1.04D+00 5.22D-01 6.25D-01 6.54D-01 6.46D-01
CP: 7.27D-01 7.30D-01 6.88D-01 7.81D-01 6.39D-01
CP: 9.04D-01 9.58D-01
E= -1071.64486480589 Delta-E= -0.000000000592 Rises=F Damp=F
DIIS: error= 2.78D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -1071.64486480589 IErMin=13 ErrMin= 2.78D-07
ErrMax= 2.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-11 BMatP= 5.63D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.914D-05 0.166D-04 0.624D-05 0.147D-04-0.155D-03-0.787D-03
Coeff-Com: -0.173D-02-0.753D-02-0.816D-02-0.677D-02 0.117D+00 0.371D+00
Coeff-Com: 0.538D+00
Coeff: -0.914D-05 0.166D-04 0.624D-05 0.147D-04-0.155D-03-0.787D-03
Coeff: -0.173D-02-0.753D-02-0.816D-02-0.677D-02 0.117D+00 0.371D+00
Coeff: 0.538D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=3.49D-07 MaxDP=4.44D-05 DE=-5.92D-10 OVMax= 5.65D-06
Cycle 14 Pass 1 IDiag 1:
RMSU= 1.23D-07 CP: 1.04D+00 5.22D-01 6.25D-01 6.54D-01 6.46D-01
CP: 7.27D-01 7.30D-01 6.88D-01 7.82D-01 6.46D-01
CP: 9.13D-01 9.65D-01 8.67D-01
E= -1071.64486480598 Delta-E= -0.000000000086 Rises=F Damp=F
DIIS: error= 8.68D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -1071.64486480598 IErMin=14 ErrMin= 8.68D-08
ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-12 BMatP= 9.55D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.221D-05 0.359D-05 0.651D-05 0.207D-04-0.244D-04-0.147D-03
Coeff-Com: -0.411D-03-0.251D-02-0.364D-02-0.942D-02 0.845D-02 0.704D-01
Coeff-Com: 0.240D+00 0.697D+00
Coeff: -0.221D-05 0.359D-05 0.651D-05 0.207D-04-0.244D-04-0.147D-03
Coeff: -0.411D-03-0.251D-02-0.364D-02-0.942D-02 0.845D-02 0.704D-01
Coeff: 0.240D+00 0.697D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=1.52D-07 MaxDP=2.47D-05 DE=-8.64D-11 OVMax= 2.16D-06
Cycle 15 Pass 1 IDiag 1:
RMSU= 6.04D-08 CP: 1.04D+00 5.22D-01 6.25D-01 6.54D-01 6.46D-01
CP: 7.27D-01 7.30D-01 6.88D-01 7.82D-01 6.43D-01
CP: 9.20D-01 9.97D-01 8.69D-01 8.65D-01
E= -1071.64486480607 Delta-E= -0.000000000091 Rises=F Damp=F
DIIS: error= 4.21D-08 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -1071.64486480607 IErMin=15 ErrMin= 4.21D-08
ErrMax= 4.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 7.51D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.248D-06-0.589D-06 0.277D-05 0.867D-05 0.364D-05 0.104D-04
Coeff-Com: -0.159D-04-0.532D-03-0.996D-03-0.472D-02-0.987D-02-0.667D-02
Coeff-Com: 0.662D-01 0.372D+00 0.585D+00
Coeff: 0.248D-06-0.589D-06 0.277D-05 0.867D-05 0.364D-05 0.104D-04
Coeff: -0.159D-04-0.532D-03-0.996D-03-0.472D-02-0.987D-02-0.667D-02
Coeff: 0.662D-01 0.372D+00 0.585D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=5.17D-08 MaxDP=4.70D-06 DE=-9.09D-11 OVMax= 9.29D-07
Cycle 16 Pass 1 IDiag 1:
RMSU= 2.06D-08 CP: 1.04D+00 5.22D-01 6.25D-01 6.54D-01 6.46D-01
CP: 7.27D-01 7.30D-01 6.88D-01 7.82D-01 6.43D-01
CP: 9.23D-01 1.00D+00 8.98D-01 9.68D-01 8.33D-01
E= -1071.64486480608 Delta-E= -0.000000000011 Rises=F Damp=F
DIIS: error= 1.55D-08 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -1071.64486480608 IErMin=16 ErrMin= 1.55D-08
ErrMax= 1.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 1.50D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.526D-06-0.911D-06 0.718D-06 0.160D-05 0.600D-05 0.287D-04
Coeff-Com: 0.586D-04 0.882D-04 0.938D-04-0.962D-03-0.605D-02-0.134D-01
Coeff-Com: -0.406D-03 0.940D-01 0.333D+00 0.593D+00
Coeff: 0.526D-06-0.911D-06 0.718D-06 0.160D-05 0.600D-05 0.287D-04
Coeff: 0.586D-04 0.882D-04 0.938D-04-0.962D-03-0.605D-02-0.134D-01
Coeff: -0.406D-03 0.940D-01 0.333D+00 0.593D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=1.01D-06 DE=-1.09D-11 OVMax= 2.64D-07
Cycle 17 Pass 1 IDiag 1:
RMSU= 5.33D-09 CP: 1.04D+00 5.22D-01 6.25D-01 6.54D-01 6.46D-01
CP: 7.27D-01 7.30D-01 6.88D-01 7.83D-01 6.43D-01
CP: 9.23D-01 1.00D+00 9.05D-01 9.72D-01 8.58D-01
CP: 7.37D-01
E= -1071.64486480599 Delta-E= 0.000000000090 Rises=F Damp=F
DIIS: error= 3.58D-09 at cycle 17 NSaved= 17.
NSaved=17 IEnMin=16 EnMin= -1071.64486480608 IErMin=17 ErrMin= 3.58D-09
ErrMax= 3.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 2.39D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.211D-06-0.327D-06 0.967D-07-0.838D-07 0.211D-05 0.108D-04
Coeff-Com: 0.258D-04 0.791D-04 0.126D-03 0.273D-04-0.161D-02-0.470D-02
Coeff-Com: -0.599D-02 0.238D-02 0.786D-01 0.223D+00 0.708D+00
Coeff: 0.211D-06-0.327D-06 0.967D-07-0.838D-07 0.211D-05 0.108D-04
Coeff: 0.258D-04 0.791D-04 0.126D-03 0.273D-04-0.161D-02-0.470D-02
Coeff: -0.599D-02 0.238D-02 0.786D-01 0.223D+00 0.708D+00
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=3.06D-09 MaxDP=2.43D-07 DE= 9.00D-11 OVMax= 8.75D-08
SCF Done: E(RB3LYP) = -1071.64486481 A.U. after 17 cycles
NFock= 17 Conv=0.31D-08 -V/T= 2.0078
KE= 1.063379643539D+03 PE=-5.225056905829D+03 EE= 1.734291612838D+03
Leave Link 502 at Mon Dec 17 22:00:17 2018, MaxMem= 2147483648 cpu: 2145.0 elap: 178.9
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 342
NBasis= 342 NAE= 65 NBE= 65 NFC= 0 NFV= 0
NROrb= 342 NOA= 65 NOB= 65 NVA= 277 NVB= 277
**** Warning!!: The largest alpha MO coefficient is 0.95592972D+02
Leave Link 801 at Mon Dec 17 22:00:17 2018, MaxMem= 2147483648 cpu: 0.6 elap: 0.1
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1101.exe)
Using compressed storage, NAtomX= 33.
Will process 34 centers per pass.
Leave Link 1101 at Mon Dec 17 22:00:18 2018, MaxMem= 2147483648 cpu: 11.4 elap: 1.0
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1102.exe)
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
Leave Link 1102 at Mon Dec 17 22:00:18 2018, MaxMem= 2147483648 cpu: 1.5 elap: 0.2
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1110.exe)
Forming Gx(P) for the SCF density, NAtomX= 33.
Integral derivatives from FoFJK, PRISM(SPDF).
Do as many integral derivatives as possible in FoFJK.
G2DrvN: MDV= 2147480872.
G2DrvN: will do 34 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
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.
Leave Link 1110 at Mon Dec 17 22:05:47 2018, MaxMem= 2147483648 cpu: 3936.5 elap: 328.2
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=111111111111111111111111111111111
Direct CPHF calculation.
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
10206 words used for storage of precomputed grid.
Keep R1 ints in memory in canonical form, NReq=1740309568.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
MDV= 2147483648 using IRadAn= 1.
Solving linear equations simultaneously, MaxMat= 0.
There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
99 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.29D+02 8.90D+00.
AX will form 99 AO Fock derivatives at one time.
99 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 6.90D+01 1.61D+00.
99 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 5.49D-01 7.62D-02.
99 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.84D-03 4.04D-03.
99 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.98D-06 1.70D-04.
84 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 3.06D-09 6.15D-06.
12 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 3.15D-12 1.47D-07.
3 vectors produced by pass 7 Test12= 1.80D-14 1.00D-09 XBig12= 2.98D-15 4.73D-09.
InvSVY: IOpt=1 It= 1 EMax= 1.60D-14
Solved reduced A of dimension 594 with 102 vectors.
FullF1: Do perturbations 1 to 3.
Isotropic polarizability for W= 0.000000 171.49 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.
Leave Link 1002 at Mon Dec 17 22:15:12 2018, MaxMem= 2147483648 cpu: 6778.3 elap: 565.2
(Enter /usr/local/shared/gaussian/x86_64_sse4/16-B01/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************