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Yannis Lazarou
Oct 27, 2020, 10:07:00 AM10/27/20
to NWChem Forum
Dear colleagues,
I am having a geometry optimization problem and the following error message:
!! There are insufficient internal variables: expected 89 got 90
!! Either AUTOZ failed or your geometry has changed so much that the
!! coordinates should be regenerated.
------------------------------------------------------------------------
geom_binvr: #indep variables incorrect 8900090
------------------------------------------------------------------------
The molecular system which fails is the following:
GEOMETRY UNITS ANGSTROMS NOAUTOZ
Symmetry C1
ZMATRIX
C
C 1 RC2C1
C 2 RC3C2 1 AC3C2C1
C 3 RC4C3 2 AC4C3C2 1 DC4C3C2C1
C 4 RC5C4 3 AC5C4C3 2 DC5C4C3C2
C 5 RC6C5 4 AC6C5C4 3 DC6C5C4C3
H 1 RH1C1 2 AH1C1C2 3 DH1C1C2C3
C 2 RC7C2 1 AC7C2C1 3 DC7C2C1C3
H 3 RH2C3 2 AH2C3C2 4 DH2C3C2C4
H 3 RH3C3 2 AH3C3C2 9 DH3C3C2H2
H 4 RH4C4 3 AH4C4C3 5 DH4C4C3C5
H 4 RH5C4 3 AH5C4C3 11 DH5C4C3H4
H 5 RH6C5 4 AH6C5C4 6 DH6C5C4C6
H 5 RH7C5 4 AH7C5C4 13 DH7C5C4H6
H 6 RH8C6 5 AH8C6C5 13 DH8C6C5H6
H 6 RH9C6 5 AH9C6C5 15 DH9C6C5H8
C 8 RC8C7 2 AC8C7C2 1 DC8C7C2C1
H 8 RH10C7 2 AH10C7C2 17 DH10C7C2C8
H 17 RH11C8 8 AH11C8C7 2 DH11C8C7C2
H 17 RH12C8 8 AH12C8C7 19 DH12C8C7H11
C 1 RC9C1 2 AC9C1C2 8 DC9C1C2C7
C 17 RC10C8 8 AC10C8C7 2 DC10C8C7C2
C 22 RC11C10 21 AC11C10C9 1 DC11C10C9C1
C 23 RC12C11 22 AC12C11C10 21 DC12C11C10C9
C 24 RC13C12 23 AC13C12C11 22 DC13C12C11C10
C 25 RC14C13 24 AC14C13C12 23 DC14C13C12C11
O 23 RO1C11 24 AO1C11C12 25 DO1C11C12C13
O 26 RO2C14 21 AO2C14C9 22 DO2C14C9C10
H 24 RH13C12 25 AH13C12C13 26 DH13C12C13C14
H 25 RH14C13 24 AH14C13C12 29 DH14C13C12H13
H 21 RH15C9 22 AH15C9C10 23 DH15C9C10C11
H 22 RH16C10 23 AH16C10C11 24 DH16C10C11C12
variables
RC2C1 1.342225070
RC3C2 1.513476730
RC4C3 1.545805100
RC5C4 1.529644850
RC6C5 1.532501460
RH1C1 1.090000000
RC7C2 1.468786950
RH2C3 1.090000000
RH3C3 1.090000000
RH4C4 1.104590540
RH5C4 1.106580970
RH6C5 1.106465940
RH7C5 1.105049130
RH8C6 1.108581660
RH9C6 1.110919360
RC8C7 1.333898190
RH10C7 1.091623070
RH11C8 1.077315690
RH12C8 1.078896880
RC9C1 1.871048450
RC10C8 1.830804470
RC11C10 1.381809230
RC12C11 1.461489200
RC13C12 1.498926760
RC14C13 1.336925510
RO1C11 1.203681830
RO2C14 1.205437180
RH13C12 1.090000000
RH14C13 1.090000000
RH15C9 1.100998640
RH16C10 1.094442840
AC3C2C1 123.526489260
AC4C3C2 111.123611450
AC5C4C3 111.194625850
AC6C5C4 109.696762080
AH1C1C2 107.113327030
AC7C2C1 122.111343380
AH2C3C2 108.675376890
AH3C3C2 109.935798650
AH4C4C3 109.891372680
AH5C4C3 109.571632390
AH6C5C4 110.280532840
AH7C5C4 110.422035220
AH8C6C5 105.031196590
AH9C6C5 114.556884770
AC8C7C2 123.715194700
AH10C7C2 114.124633790
AH11C8C7 114.455360410
AH12C8C7 114.857543950
AC9C1C2 96.817810060
AC10C8C7 105.972938540
AC11C10C9 121.594230650
AC12C11C10 120.915573120
AC13C12C11 114.291778560
AC14C13C12 123.562942500
AO1C11C12 104.843620300
AO2C14C9 126.278671260
AH13C12C13 110.983695980
AH14C13C12 110.983695980
AH15C9C10 106.571548460
AH16C10C11 107.944297790
DC4C3C2C1 -15.722271920
DC5C4C3C2 45.015510560
DC6C5C4C3 -62.090347290
DH1C1C2C3 -135.118957520
DC7C2C1C3 177.837738040
DH2C3C2C4 120.866249080
DH3C3C2H2 119.547027590
DH4C4C3C5 122.584640500
DH5C4C3H4 116.149459840
DH6C5C4C6 121.329322810
DH7C5C4H6 116.869857790
DH8C6C5H6 39.810504910
DH9C6C5H8 115.511390690
DC8C7C2C1 32.119274140
DH10C7C2C8 179.351318360
DH11C8C7C2 152.215133670
DH12C8C7H11 133.346984860
DC9C1C2C7 -67.831787110
DC10C8C7C2 32.031162260
DC11C10C9C1 107.829315190
DC12C11C10C9 6.843095780
DC13C12C11C10 -0.001624240
DC14C13C12C11 -1.216162320
DO1C11C12C13 -177.515350340
DO2C14C9C10 -173.895019530
DH13C12C13C14 178.787796020
DH14C13C12H13 0.000000000
DH15C9C10C11 -143.708267210
DH16C10C11C12 -138.396377560
END
END
The presence of 'NOAUTOZ' or 'AUTOZ' has no effect.
What is (or what am I doing) wrong?
In addition, the statement 'There are insufficient internal variables: expected 89 got 90' is misleading since more (90) internal variables than expected (89) were actually found.
Thank you in advance!
Yannis G. Lazarou
I am having a geometry optimization problem and the following error message:
!! There are insufficient internal variables: expected 89 got 90
!! Either AUTOZ failed or your geometry has changed so much that the
!! coordinates should be regenerated.
------------------------------------------------------------------------
geom_binvr: #indep variables incorrect 8900090
------------------------------------------------------------------------
The molecular system which fails is the following:
GEOMETRY UNITS ANGSTROMS NOAUTOZ
Symmetry C1
ZMATRIX
C
C 1 RC2C1
C 2 RC3C2 1 AC3C2C1
C 3 RC4C3 2 AC4C3C2 1 DC4C3C2C1
C 4 RC5C4 3 AC5C4C3 2 DC5C4C3C2
C 5 RC6C5 4 AC6C5C4 3 DC6C5C4C3
H 1 RH1C1 2 AH1C1C2 3 DH1C1C2C3
C 2 RC7C2 1 AC7C2C1 3 DC7C2C1C3
H 3 RH2C3 2 AH2C3C2 4 DH2C3C2C4
H 3 RH3C3 2 AH3C3C2 9 DH3C3C2H2
H 4 RH4C4 3 AH4C4C3 5 DH4C4C3C5
H 4 RH5C4 3 AH5C4C3 11 DH5C4C3H4
H 5 RH6C5 4 AH6C5C4 6 DH6C5C4C6
H 5 RH7C5 4 AH7C5C4 13 DH7C5C4H6
H 6 RH8C6 5 AH8C6C5 13 DH8C6C5H6
H 6 RH9C6 5 AH9C6C5 15 DH9C6C5H8
C 8 RC8C7 2 AC8C7C2 1 DC8C7C2C1
H 8 RH10C7 2 AH10C7C2 17 DH10C7C2C8
H 17 RH11C8 8 AH11C8C7 2 DH11C8C7C2
H 17 RH12C8 8 AH12C8C7 19 DH12C8C7H11
C 1 RC9C1 2 AC9C1C2 8 DC9C1C2C7
C 17 RC10C8 8 AC10C8C7 2 DC10C8C7C2
C 22 RC11C10 21 AC11C10C9 1 DC11C10C9C1
C 23 RC12C11 22 AC12C11C10 21 DC12C11C10C9
C 24 RC13C12 23 AC13C12C11 22 DC13C12C11C10
C 25 RC14C13 24 AC14C13C12 23 DC14C13C12C11
O 23 RO1C11 24 AO1C11C12 25 DO1C11C12C13
O 26 RO2C14 21 AO2C14C9 22 DO2C14C9C10
H 24 RH13C12 25 AH13C12C13 26 DH13C12C13C14
H 25 RH14C13 24 AH14C13C12 29 DH14C13C12H13
H 21 RH15C9 22 AH15C9C10 23 DH15C9C10C11
H 22 RH16C10 23 AH16C10C11 24 DH16C10C11C12
variables
RC2C1 1.342225070
RC3C2 1.513476730
RC4C3 1.545805100
RC5C4 1.529644850
RC6C5 1.532501460
RH1C1 1.090000000
RC7C2 1.468786950
RH2C3 1.090000000
RH3C3 1.090000000
RH4C4 1.104590540
RH5C4 1.106580970
RH6C5 1.106465940
RH7C5 1.105049130
RH8C6 1.108581660
RH9C6 1.110919360
RC8C7 1.333898190
RH10C7 1.091623070
RH11C8 1.077315690
RH12C8 1.078896880
RC9C1 1.871048450
RC10C8 1.830804470
RC11C10 1.381809230
RC12C11 1.461489200
RC13C12 1.498926760
RC14C13 1.336925510
RO1C11 1.203681830
RO2C14 1.205437180
RH13C12 1.090000000
RH14C13 1.090000000
RH15C9 1.100998640
RH16C10 1.094442840
AC3C2C1 123.526489260
AC4C3C2 111.123611450
AC5C4C3 111.194625850
AC6C5C4 109.696762080
AH1C1C2 107.113327030
AC7C2C1 122.111343380
AH2C3C2 108.675376890
AH3C3C2 109.935798650
AH4C4C3 109.891372680
AH5C4C3 109.571632390
AH6C5C4 110.280532840
AH7C5C4 110.422035220
AH8C6C5 105.031196590
AH9C6C5 114.556884770
AC8C7C2 123.715194700
AH10C7C2 114.124633790
AH11C8C7 114.455360410
AH12C8C7 114.857543950
AC9C1C2 96.817810060
AC10C8C7 105.972938540
AC11C10C9 121.594230650
AC12C11C10 120.915573120
AC13C12C11 114.291778560
AC14C13C12 123.562942500
AO1C11C12 104.843620300
AO2C14C9 126.278671260
AH13C12C13 110.983695980
AH14C13C12 110.983695980
AH15C9C10 106.571548460
AH16C10C11 107.944297790
DC4C3C2C1 -15.722271920
DC5C4C3C2 45.015510560
DC6C5C4C3 -62.090347290
DH1C1C2C3 -135.118957520
DC7C2C1C3 177.837738040
DH2C3C2C4 120.866249080
DH3C3C2H2 119.547027590
DH4C4C3C5 122.584640500
DH5C4C3H4 116.149459840
DH6C5C4C6 121.329322810
DH7C5C4H6 116.869857790
DH8C6C5H6 39.810504910
DH9C6C5H8 115.511390690
DC8C7C2C1 32.119274140
DH10C7C2C8 179.351318360
DH11C8C7C2 152.215133670
DH12C8C7H11 133.346984860
DC9C1C2C7 -67.831787110
DC10C8C7C2 32.031162260
DC11C10C9C1 107.829315190
DC12C11C10C9 6.843095780
DC13C12C11C10 -0.001624240
DC14C13C12C11 -1.216162320
DO1C11C12C13 -177.515350340
DO2C14C9C10 -173.895019530
DH13C12C13C14 178.787796020
DH14C13C12H13 0.000000000
DH15C9C10C11 -143.708267210
DH16C10C11C12 -138.396377560
END
END
The presence of 'NOAUTOZ' or 'AUTOZ' has no effect.
What is (or what am I doing) wrong?
In addition, the statement 'There are insufficient internal variables: expected 89 got 90' is misleading since more (90) internal variables than expected (89) were actually found.
Thank you in advance!
Yannis G. Lazarou
Edoardo Aprà
Oct 27, 2020, 1:20:57 PM10/27/20
to NWChem Forum
The error occurs during the geometry optimization and the full error message give a hint on how to fix it
!! There are insufficient internal variables: expected 89 got 90
!! Either AUTOZ failed or your geometry has changed so much that the
!! coordinates should be regenerated.
!! Either AUTOZ failed or your geometry has changed so much that the
!! coordinates should be regenerated.
Since the first gradient of this job is very large, a large geometry change occurs.
In order to avoid that, you can decrease the value of the driver parameter trust from its default value of 0.3 to something smaller (0.1 in the attached input file)
driver
clear
trust 0.1
maxiter 199
end
Yannis Lazarou
Oct 27, 2020, 4:24:26 PM10/27/20
to nwchem...@googlegroups.com
Thank you very much, Edoardo!
Best,
Yannis G. Lazarou
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