Hello everybody,
When using the solvent in the Freezing String Method, I get an error. Is using solvent in this method not an option?
Explicit or Implicit solvent?
Please provide an input file and also describe the error that you encounter (e.g., by providing snippet from Q-Chem output). Seems to work for me, with the latest version of Q-Chem.
Hello James and John,
The following is the result of a fsm calculation using the SMD solvent method, which ends with an error. This job is normally completed by removing the solvent from the input.
Q-Chem 5.3 (devel), Q-Chem, Inc., Pleasanton, CA (2020)
My input:
$molecule
0 1
C 1.12667000 -1.79600500 -0.36835700
H 3.38635700 -4.16287700 -0.26360400
N 0.36920200 -2.91274000 -0.40550800
C 1.16523000 -4.04876900 -0.36738300
C 2.44995100 -3.62200000 -0.30677600
N 2.40336800 -2.23788200 -0.30773200
H 0.73533300 -5.04208000 -0.38879500
C -1.18980700 -2.97016100 2.01401300
C 3.18784700 -0.81833200 -2.69309700
C -1.06282100 -2.92271700 -0.51235900
C -1.63291200 -2.91137000 -1.78956700
C -3.02589900 -2.92836100 -1.87605700
C -3.83035500 -2.93711800 -0.73599100
C -3.21652800 -2.94728400 0.51907900
C -1.82908900 -2.94800200 0.65998700
C -0.78340900 -2.84894500 -3.02246200
H -3.49300600 -2.92119200 -2.86288900
C -5.32284900 -2.88021900 -0.84902100
H -3.83620300 -2.95571900 1.41771500
C 3.52338100 -1.34245100 -0.23439800
C 4.15061600 -1.15881600 1.00519500
C 5.18188700 -0.22476200 1.07056700
C 5.58618100 0.50774300 -0.04845800
C 4.93410100 0.28991700 -1.26202800
C 3.89447600 -0.63352200 -1.38270200
C 3.72045000 -1.92510000 2.21800300
H 5.68064700 -0.05839000 2.02708400
C 6.71676200 1.48566400 0.05442800
H 5.24183200 0.85329000 -2.14483700
H -0.30877200 -1.86119600 -3.12952100
H -1.38709700 -3.02358700 -3.92039800
H 0.02740900 -3.59035500 -3.00756900
H -1.95395400 -2.98916900 2.80013700
H -0.55703500 -2.08657300 2.19519400
H -0.54663000 -3.85239000 2.14445100
H -5.68654800 -1.86026200 -0.65388900
H -5.80944600 -3.53672100 -0.11628300
H -5.66472100 -3.16688400 -1.85116200
H 6.67407000 2.04976000 0.99494700
H 6.70903000 2.20121000 -0.77668300
H 7.68736300 0.96922400 0.03505600
H 2.24078300 -0.25372100 -2.71781400
H 2.93709600 -1.87030800 -2.88730900
H 3.80633000 -0.45321900 -3.52157400
H 4.23740000 -1.55427500 3.11059700
H 3.94323400 -2.99740700 2.12421100
H 2.63925900 -1.82634800 2.39709000
Au 0.66719600 0.26734600 -0.40473600
H -0.89191900 2.30034500 -2.21674700
C 0.55410200 2.31494800 -0.60057800
C 1.45150900 3.08273000 0.14876400
C -0.14965100 2.88177800 -1.66639000
C 1.70442200 4.40173900 -0.22789700
C 0.10886800 4.20109800 -2.03367800
C 1.03274400 4.95814600 -1.31444200
C -2.79268600 1.50574100 -0.17911700
C -3.21963100 0.54321100 -1.08542100
C -4.09489200 0.92096100 -2.10134300
C -4.53116000 2.24085500 -2.19032000
C -4.09867100 3.18957800 -1.26529900
C -3.21856800 2.82759000 -0.24863000
H -2.87605900 -0.48755500 -1.00961700
H -4.43655700 0.17501900 -2.81859900
H -5.21493800 2.53335900 -2.98518500
H -4.44334800 4.21972100 -1.33585600
H -2.86104300 3.56572100 0.46857700
I -1.40701500 0.93432600 1.35691200
Cl 0.73940000 0.18650000 3.43146300
Cl -3.54153700 0.86552600 3.10317400
H 1.21684600 5.99486900 -1.59231200
H -0.42122100 4.64056300 -2.87785900
H 2.41550200 4.99827300 0.34200100
H 1.96008900 2.65264100 1.01353300
****
C 1.31600100 -1.56339700 -0.10300000
H 3.65581400 -3.66193200 0.80733900
N 0.68885400 -2.75603400 -0.21761900
C 1.54115300 -3.79547900 0.12819400
C 2.72195600 -3.23067200 0.47091400
N 2.56486600 -1.86052300 0.32216200
H 1.21801700 -4.82788300 0.09636300
C -1.17711100 -3.46415800 1.84828300
C 4.71034600 -1.67718900 -1.56881400
C -0.69040100 -2.92205700 -0.58119800
C -1.07206500 -2.74814600 -1.91538500
C -2.43086800 -2.86867400 -2.21815900
C -3.38151100 -3.15202500 -1.23867400
C -2.95138000 -3.33774500 0.07790900
C -1.60810500 -3.23841100 0.43114100
C -0.07828400 -2.43996000 -2.99365000
H -2.75112900 -2.73520100 -3.25308600
C -4.83927100 -3.23959300 -1.57362100
H -3.68547900 -3.55590800 0.85615300
C 3.59151800 -0.88439700 0.56012500
C 3.50882700 -0.06334700 1.68780500
C 4.49213900 0.91741600 1.84767400
C 5.52870000 1.07637200 0.93236800
C 5.58609300 0.21439600 -0.16696000
C 4.63057200 -0.77422900 -0.37644000
C 2.42567800 -0.19297700 2.71710900
H 4.44537400 1.56712200 2.72384600
C 6.57495100 2.13326600 1.11598100
H 6.39652500 0.32497300 -0.89014200
H 0.18002900 -1.37028800 -3.01684400
H -0.48565200 -2.70044100 -3.97770800
H 0.86387800 -2.98834800 -2.85628200
H -2.02454000 -3.34428800 2.53350500
H -0.38811900 -2.76660600 2.16193800
H -0.77932200 -4.47977100 1.98883600
H -5.43279100 -2.58039400 -0.92458200
H -5.22364000 -4.25834900 -1.42425000
H -5.03284200 -2.95761400 -2.61571400
H 6.61584000 2.80523600 0.24784400
H 7.57474400 1.68927500 1.22027700
H 6.38220800 2.74319200 2.00660300
H 3.73445100 -1.78349100 -2.06226100
H 5.05091000 -2.68617600 -1.29494800
H 5.41856700 -1.27952100 -2.30503200
H 2.82780700 -0.00375600 3.72029100
H 1.96131100 -1.18740000 2.72289800
H 1.62807300 0.54887600 2.55427200
Au 0.57746900 0.41326100 -0.52550000
H -1.34101700 1.79448200 -2.55136700
C -0.08787500 2.33988300 -0.87505900
C 0.39168600 3.37727600 -0.07777900
C -0.96913100 2.60450900 -1.92037200
C -0.02151500 4.68796200 -0.32669900
C -1.38048800 3.91554300 -2.16256700
C -0.90906500 4.95649600 -1.36540200
C -2.88279900 1.18323800 0.46254900
C -3.51038400 0.44221000 -0.52888600
C -4.56722300 1.03365900 -1.21836000
C -4.97343200 2.32753200 -0.90305300
C -4.32964700 3.04121400 0.10494500
C -3.26713000 2.47200700 0.80389400
H -3.18605200 -0.57075900 -0.76623600
H -5.07217400 0.47231300 -2.00321400
H -5.80014900 2.78321800 -1.44481300
H -4.64877200 4.05210600 0.35225000
H -2.75424200 3.02339600 1.58983400
I -1.24909300 0.29237000 1.51114000
Cl 2.08878900 0.71661000 -2.40351200
Cl -3.32559100 -0.09582800 3.78832600
H -1.23316300 5.97882000 -1.55499900
H -2.07330400 4.12005300 -2.97858800
H 0.35231700 5.49819600 0.29877700
H 1.08631300 3.17313800 0.74063700
$end
$rem
JOBTYPE fsm
FSM_NGRAD 6
FSM_NNODE 35
FSM_MODE 2
FSM_OPT_MODE 2
EXCHANGE m06
BASIS GEN
ECP GEN
SYMMETRY false
SYM_IGNORE true
MEM_TOTAL 40000
MAX_SCF_CYCLES 1500
SOLVENT_METHOD smd
$end
$smx
solvent pentane
$end
$basis
Au 0
S 2 1.00
30.1965370 0.0047330
9.7259730 -0.3543820
S 1 1.00
5.0804060 1.0000000
S 1 1.00
1.7226570 1.0000000
S 1 1.00
0.7264590 1.0000000
S 1 1.00
0.0903540 1.0000000
S 1 1.00
0.0221060 1.0000000
S 1 1.00
0.0064150 1.0000000
P 4 1.00
13.8382190 0.0361790
5.1957870 -0.3283030
1.7980450 0.6653880
0.6661050 0.5526660
P 1 1.00
0.1543360 1.0000000
P 1 1.00
0.0340000 1.0000000
D 2 1.00
6.3370010 -0.0441030
1.4806970 0.4621150
D 1 1.00
0.5283820 1.0000000
D 1 1.00
0.1711170 1.0000000
D 1 1.00
0.0455120 1.0000000
****
I 0
S 3 1.00
2.1227650 1.1040280
1.7704810 -1.5353260
0.3130840 0.7516030
S 1 1.00
0.1240710 1.0000000
P 3 1.00
2.4328870 0.4422320
2.1372490 -0.5838090
0.3145460 0.6266060
P 1 1.00
0.1049450 1.0000000
P 1 1.00
0.0326410 1.0000000
****
H 0
S 3 1.00
0.1873113696D+02 0.3349460434D-01
0.2825394365D+01 0.2347269535D+00
0.6401216923D+00 0.8137573261D+00
S 1 1.00
0.1612777588D+00 1.0000000
****
C 0
S 6 1.00
0.3047524880D+04 0.1834737132D-02
0.4573695180D+03 0.1403732281D-01
0.1039486850D+03 0.6884262226D-01
0.2921015530D+02 0.2321844432D+00
0.9286662960D+01 0.4679413484D+00
0.3163926960D+01 0.3623119853D+00
SP 3 1.00
0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01
0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00
0.5442492580D+00 0.1143456438D+01 0.7443082909D+00
SP 1 1.00
0.1687144782D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00
0.8000000000D+00 1.0000000
****
N 0
S 6 1.00
0.4173511460D+04 0.1834772160D-02
0.6274579110D+03 0.1399462700D-01
0.1429020930D+03 0.6858655181D-01
0.4023432930D+02 0.2322408730D+00
0.1282021290D+02 0.4690699481D+00
0.4390437010D+01 0.3604551991D+00
SP 3 1.00
0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01
0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00
0.7722183966D+00 0.1145851947D+01 0.7408951398D+00
SP 1 1.00
0.2120314975D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00
0.8000000000D+00 1.0000000
****
Cl 0
S 6 1.00
0.2518010000D+05 0.1832959848D-02
0.3780350000D+04 0.1403419883D-01
0.8604740000D+03 0.6909739426D-01
0.2421450000D+03 0.2374519803D+00
0.7733490000D+02 0.4830339599D+00
0.2624700000D+02 0.3398559718D+00
SP 6 1.00
0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02
0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01
0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00
0.1378340000D+02 0.4501632776D-01 0.3279510723D+00
0.5452150000D+01 0.5893533634D+00 0.4535271000D+00
0.2225880000D+01 0.4652062868D+00 0.2521540556D+00
SP 3 1.00
0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
0.1144270000D+01 0.6158925141D-01 0.3235723331D+00
0.4203770000D+00 0.1060184328D+01 0.7435077653D+00
SP 1 1.00
0.1426570000D+00 0.1000000000D+01 0.1000000000D+01
D 1 1.00
0.7500000000D+00 1.0000000
****
$end
$ecp
I 0
I-ECP 4 46
g potential
1
2 1.000000000 0.000000000
s-g potential
2
2 3.51120000 83.11386300
2 1.75560000 5.20187600
p-g potential
2
2 2.96880000 82.81110900
2 1.48440000 3.37968200
d-g potential
2
2 1.90660000 10.30427700
2 0.95330000 7.58803200
f-g potential
1
2 2.30750000 -21.47793600
****
AU 0
AU-ECP 4 60
g potential
1
2 1.000000000 0.000000000
s-g potential
2
2 13.205100000 426.709840000
2 6.602550000 35.938824000
p-g potential
2
2 10.452020000 261.161023000
2 5.226010000 26.626284000
d-g potential
2
2 7.851100000 124.756831000
2 3.925550000 15.772260000
f-g potential
2
2 4.789800000 30.568475000
2 2.394910000 5.183774000
****
$end
The end of the output that involves error:
Calculating analytic gradient of the SCF energy
Gradient of CDS energy
1 2 3 4 5 6
1 0.0000000 0.0000000 0.0000000 0.0000000 -0.0012972 -0.0080117
2 0.0000000 -0.0017250 -0.0063488 -0.0030633 -0.0078027 -0.0064601
3 0.0000000 0.0004361 -0.0005321 -0.0080859 -0.0069134 -0.0026211
7 8 9 10 11 12
1 -0.0037684 -0.0040046 -0.0049730 -0.0060796 0.0000355 -0.0043648
2 -0.0031668 -nan -nan -0.0047665 -nan -nan
3 -0.0034961 -0.1422462 -0.0391344 -0.0025443 -0.0567026 -0.0516331
13 14 15 16 17 18
1 -0.0038357 -0.0058658 -0.0011308 -0.0053868 -0.0053787 -0.0073185
2 -nan -nan -nan -nan -nan -nan
3 0.0331620 -0.0094382 -0.0230840 -0.0633912 -0.0145585 -0.0375956
19 20 21 22 23 24
1 -0.0048743 -0.0047573 -0.0064740 -0.0032007 -0.0021577 -0.0065375
2 -nan -nan -0.0079741 -nan -0.0053733 -nan
3 0.0170885 -0.0075881 -0.0087258 -0.0744590 -0.0032592 0.0167416
25 26 27 28 29 30
1 -0.0048899 -0.0017702 -0.0062654 -0.0056117 -0.0039392 -0.0010346
2 -nan -nan -0.0085227 -nan -nan -nan
3 -0.0272649 -0.0755293 -0.0074229 -0.0198966 0.0163374 -0.0092072
31 32 33 34 35 36
1 -0.0030118 -0.0012272 -0.0029767 -0.0032797 -0.0014404 -0.0023967
2 -nan -nan -0.0030349 -0.0031285 -nan -0.0022692
3 -0.0110755 -0.0077355 -0.0029665 -0.0032292 -0.0096750 -0.0024864
37 38 39 40 41 42
1 -0.0025710 -0.0019058 -0.0000629 -0.0026064 -0.0029143 -0.0018394
2 -nan -nan 0.0005798 -nan -nan -0.0002295
3 -0.0104231 -0.0168897 0.0004106 -0.0107932 -0.0169636 -0.0002616
43 44 45 46 47 48
1 -0.0038734 -0.0025050 -0.0033895 -0.0031774 -0.0000981 0.0017603
2 -nan -0.0024206 -0.0031815 -0.0027955 -nan -0.0000333
3 -0.0120681 -0.0020306 -0.0033267 -0.0024129 -0.0116023 0.0012514
49 50 51 52 53 54
1 -0.0006328 0.0000280 0.0000000 -0.0018698 -0.0029972 -0.0031004
2 -0.0024969 -0.0020490 -0.0021634 -0.0055951 -0.0021167 -nan
3 0.0000390 -0.0017475 -0.0033383 -0.0047573 -0.0008866 -0.0153162
55 56 57 58 59 60
1 -0.0021990 -0.0024049 -0.0044412 -0.0046035 -0.0029889 -0.0023575
2 -nan -nan -nan -0.0051856 -nan -0.0028372
3 -0.0445850 -0.0096719 -0.0356446 -0.0038680 -0.0179009 -0.0018800
61 62 63 64 65 66
1 -0.0032019 0.0006562 -0.0017655 -0.0029316 -0.0017987 -0.0017995
2 -nan -nan -0.0021657 -0.0024267 -nan -nan
3 -0.0169682 -0.0229438 -0.0016846 -0.0020490 -0.0179409 -0.0095904
67 68 69 70 71 72
1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
73
1 0.0000000
2 0.0000000
3 0.0000000
Gradient of SCF Energy
1 2 3 4 5 6
1 -0.0031022 0.0024154 -0.0004741 0.0008785 -0.0041335 -0.0030106
2 -0.0025433 -0.0037171 -0.0036910 0.0001596 -0.0073292 0.0000719
3 -0.0001193 0.0000617 0.0000993 -0.0085082 -0.0063431 -0.0021525
7 8 9 10 11 12
1 -0.0056972 0.0044143 0.0034415 -0.0041008 0.0015899 -0.0028432
2 -0.0077328 -nan -nan -0.0044536 -nan -nan
3 -0.0036668 -0.1406380 -0.0337944 -0.0008760 -0.0587990 -0.0495681
13 14 15 16 17 18
1 -0.0080842 -0.0032865 -0.0019581 0.0069604 -0.0075074 -0.0012012
2 -nan -nan -nan -nan -nan -nan
3 0.0359858 -0.0134173 -0.0199608 -0.0523338 -0.0186428 -0.0274875
19 20 21 22 23 24
1 -0.0065107 -0.0065403 -0.0052866 -0.0035555 -0.0071150 -0.0056851
2 -nan -nan -0.0068066 -nan -0.0092152 -nan
3 0.0186457 -0.0072376 -0.0069095 -0.0765733 -0.0029347 0.0164785
25 26 27 28 29 30
1 -0.0048606 0.0094995 -0.0061316 -0.0008234 -0.0037608 -0.0069174
2 -nan -nan -0.0090644 -nan -nan -nan
3 -0.0268702 -0.0678457 -0.0066642 -0.0129110 0.0154526 -0.0092059
31 32 33 34 35 36
1 -0.0090887 -0.0018270 -0.0054327 -0.0099707 -0.0019100 -0.0017199
2 -nan -nan -0.0043296 -0.0098196 -nan -0.0053404
3 -0.0210644 -0.0086665 -0.0029656 -0.0075248 -0.0103536 -0.0037674
37 38 39 40 41 42
1 -0.0043854 -0.0060423 -0.0001225 -0.0030035 -0.0039724 -0.0055919
2 -nan -nan -0.0027819 -nan -nan -0.0002157
3 -0.0099851 -0.0261536 -0.0042131 -0.0121357 -0.0174287 -0.0011226
43 44 45 46 47 48
1 -0.0066803 -0.0037862 -0.0067298 -0.0041145 -0.0052207 -0.0000566
2 -nan -0.0039288 -0.0065694 -0.0074880 -nan -0.0003769
3 -0.0151352 -0.0030120 -0.0110743 -0.0028741 -0.0125515 0.0005604
49 50 51 52 53 54
1 -0.0016502 0.0007651 0.0013415 0.0005190 0.0007009 -0.0018800
2 -0.0036626 -0.0004349 -0.0030223 -0.0032203 0.0004346 -nan
3 -0.0010695 -0.0021066 -0.0003315 -0.0027903 0.0017140 -0.0135375
55 56 57 58 59 60
1 -0.0008777 -0.0030332 -0.0025999 -0.0023418 -0.0028861 -0.0019418
2 -nan -nan -nan -0.0045842 -nan -0.0032088
3 -0.0439860 -0.0116729 -0.0306983 -0.0005217 -0.0172776 -0.0003553
61 62 63 64 65 66
1 -0.0016729 0.0016074 -0.0036355 -0.0040183 -0.0015459 -0.0025787
2 -nan -nan -0.0051639 -0.0022403 -nan -nan
3 -0.0141845 -0.0236631 -0.0048334 -0.0036781 -0.0180439 -0.0113595
67 68 69 70 71 72
1 0.0027183 0.0018952 -0.0066456 -0.0012428 -0.0019982 -0.0035972
2 -0.0025889 0.0022589 0.0003991 -0.0024138 0.0003883 -0.0035568
3 -0.0169930 0.0087161 0.0071474 0.0001731 -0.0027581 -0.0030035
73
1 -0.0011759
2 0.0009703
3 -0.0032583
Max gradient component = 1.406E-01
RMS gradient = -NAN
Computing fast CPCM-SWIG gradient
Updating gradient with PCM contributions...
-- total gradient after adding PCM contribution --
---------------------------------------------------
Atom X Y Z
---------------------------------------------------
1 -0.002939 -0.003048 -0.000017
2 -0.000788 -0.001482 0.000095
3 0.000603 -0.003772 0.000127
4 0.003194 -0.000190 -0.008396
5 -0.004661 -0.009400 -0.006571
6 -0.003728 -0.001006 -0.002186
7 -0.004987 -0.005205 -0.003462
8 0.004855 -nan -0.141003
9 0.003567 -nan -0.035603
10 -0.005013 -0.004479 -0.001325
11 0.000854 -nan -0.057979
12 -0.002481 -nan -0.049595
13 -0.007280 -nan 0.035695
14 -0.002967 -nan -0.013976
15 -0.002059 -nan -0.020633
16 0.007666 -nan -0.053586
17 -0.007012 -nan -0.017533
18 -0.001807 -nan -0.028358
19 -0.006415 -nan 0.018582
20 -0.005898 -nan -0.007419
21 -0.005197 -0.006448 -0.007593
22 -0.003494 -nan -0.076706
23 -0.007792 -0.009668 -0.003320
24 -0.005641 -nan 0.015930
25 -0.004257 -nan -0.025982
26 0.009512 -nan -0.068301
27 -0.006583 -0.009254 -0.007305
28 0.000390 -nan -0.013364
29 -0.004401 -nan 0.017080
30 -0.007417 -nan -0.009033
31 -0.008366 -nan -0.019790
32 -0.002941 -nan -0.008558
33 -0.005501 -0.004289 -0.002805
34 -0.010116 -0.009907 -0.007403
35 -0.002185 -nan -0.010268
36 -0.001585 -0.005674 -0.003739
37 -0.004122 -nan -0.010197
38 -0.005647 -nan -0.025050
39 -0.000140 -0.003403 -0.005200
40 -0.002997 -nan -0.010732
41 -0.005390 -nan -0.017422
42 -0.004766 -0.000579 -0.000982
43 -0.006365 -nan -0.014753
44 -0.004939 -0.004403 -0.001419
45 -0.006842 -0.006565 -0.011026
46 -0.004265 -0.006602 -0.002645
47 -0.004942 -nan -0.012415
48 -0.000107 -0.000550 0.000508
49 -0.001267 -0.003303 -0.000776
50 0.000773 0.000028 -0.002435
51 0.001240 -0.003038 -0.000546
52 0.000555 -0.003191 -0.002845
53 0.000554 0.000363 0.001506
54 -0.001883 -nan -0.013518
55 -0.000968 -nan -0.044135
56 -0.003238 -nan -0.012138
57 -0.002806 -nan -0.031028
58 -0.002340 -0.004616 -0.000564
59 -0.002926 -nan -0.017438
60 -0.002040 -0.003420 -0.000617
61 -0.001784 -nan -0.014402
62 0.001416 -nan -0.023591
63 -0.003368 -0.004606 -0.004249
64 -0.003564 -0.002407 -0.003104
65 -0.001443 -nan -0.017945
66 -0.002574 -nan -0.011259
67 0.002904 -0.002833 -0.016801
68 0.002025 0.002131 0.008275
69 -0.006623 0.000323 0.006930
70 -0.001346 -0.002961 0.000383
71 -0.001728 0.000188 -0.002319
72 -0.003705 -0.003642 -0.003024
73 -0.001284 0.001105 -0.003307
---------------------------------------------------
Number of fixed atoms: 0
Gradient time: CPU 507.08 s wall 24.73 s
WARNING!!!!! energy has increased from optimization step!
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C NaN NaN NaN
2 H NaN NaN NaN
3 N NaN NaN NaN
4 C NaN NaN NaN
5 C NaN NaN NaN
6 N NaN NaN NaN
7 H NaN NaN NaN
8 C NaN NaN NaN
9 C NaN NaN NaN
10 C NaN NaN NaN
11 C NaN NaN NaN
12 C NaN NaN NaN
13 C NaN NaN NaN
14 C NaN NaN NaN
15 C NaN NaN NaN
16 C NaN NaN NaN
17 H NaN NaN NaN
18 C NaN NaN NaN
19 H NaN NaN NaN
20 C NaN NaN NaN
21 C NaN NaN NaN
22 C NaN NaN NaN
23 C NaN NaN NaN
24 C NaN NaN NaN
25 C NaN NaN NaN
26 C NaN NaN NaN
27 H NaN NaN NaN
28 C NaN NaN NaN
29 H NaN NaN NaN
30 H NaN NaN NaN
31 H NaN NaN NaN
32 H NaN NaN NaN
33 H NaN NaN NaN
34 H NaN NaN NaN
35 H NaN NaN NaN
36 H NaN NaN NaN
37 H NaN NaN NaN
38 H NaN NaN NaN
39 H NaN NaN NaN
40 H NaN NaN NaN
41 H NaN NaN NaN
42 H NaN NaN NaN
43 H NaN NaN NaN
44 H NaN NaN NaN
45 H NaN NaN NaN
46 H NaN NaN NaN
47 H NaN NaN NaN
48 Au NaN NaN NaN
49 H NaN NaN NaN
50 C NaN NaN NaN
51 C NaN NaN NaN
52 C NaN NaN NaN
53 C NaN NaN NaN
54 C NaN NaN NaN
55 C NaN NaN NaN
56 C NaN NaN NaN
57 C NaN NaN NaN
58 C NaN NaN NaN
59 C NaN NaN NaN
60 C NaN NaN NaN
61 C NaN NaN NaN
62 H NaN NaN NaN
63 H NaN NaN NaN
64 H NaN NaN NaN
65 H NaN NaN NaN
66 H NaN NaN NaN
67 I NaN NaN NaN
68 Cl NaN NaN NaN
69 Cl NaN NaN NaN
70 H NaN NaN NaN
71 H NaN NaN NaN
72 H NaN NaN NaN
73 H NaN NaN NaN
----------------------------------------------------------------
Nuclear Repulsion Energy = NaN hartrees
There are 153 alpha and 153 beta electrons
Discretize the solute cavity surface with Lebedev spheres
Using 110 Lebedev grid points for each H atom
Using 194 Lebedev grid points for other atoms
Atomic van der Waals radii will be scaled by 1.20
Remove points where switching function is < 1.0e-08
Keep 11306 surface tesserae and discard 0 interior tesserae
Molecular Surface Area = -nan Angst**2
Applying Cartesian multipole field
Component Value
--------- -----
(2,0,0) 1.00000E-12
(0,2,0) 2.00000E-12
(0,0,2) -3.00000E-11
Requested basis set is non-standard
There are 237 shells and 641 basis functions
Hello Farshad,
In principle SMD does work with FSM, e.g., I just successfully ran the following input file (which is the FSM sample job that ships with Q-Chem, adding SOLVENT_METHOD).
$molecule
0 1
Si 1.0280327557 -0.1315730851 -0.7796894938
H 0.9239215103 -1.3019342992 0.2017249898
H 1.2948748602 0.9006093480 0.3188881806
H -1.7139896318 0.3008767873 -0.2262311694
H -1.5328394945 0.2320212490 0.4853074928
****
Si 0.0002281688 -0.0004844484 -0.0000237613
H 0.6447547205 -1.3369588128 -0.0648651161
H 1.0476483170 1.0527178932 0.0629918278
H -0.8370289418 0.2056482892 -1.2111268487
H -0.8556022646 0.0790770788 1.2130238983
$end
$rem
jobtype fsm
fsm_ngrad 3
fsm_nnode 18
fsm_mode 2
fsm_opt_mode 2
method b3lyp
basis 6-31G*
symmetry false
sym_ignore true
solvent_method pcm ! works with SMD also
$end
Therefore it is something about your specific job that is the problem. I am currently trying to see if I reproduce the error with the latest version of Q-Chem.
Update: Using the latest Q-Chem trunk (pre-release 6.1), I have successfully run several string cycles of your input file without any "nan"s and without a crash. Does this happen for you the first time that the gradient is computed? (You can search the output for “Gradient of CDS energy” to find out.)
Dear John,
The “nan” error appears after a few string cycles for me as well. I searched for “Gradient of CDS energy” and observed that the calculation was normal until four searches, when “nan” appeared. I am sending the third and fourth “CDS energy gradient” searches:
3rd “CDS energy gradient”:
Calculating analytic gradient of the SCF energy
Gradient of CDS energy
1 2 3 4 5 6
1 -0.0073975 -0.0044774 -0.0088581 -0.0085845 -0.0069623 -0.0115659
2 -0.0074460 -0.0046155 -0.0091920 -0.0089771 -0.0085695 -0.0108297
3 -0.0083095 -0.0054483 -0.0105558 -0.0080758 -0.0094641 -0.0088558
7 8 9 10 11 12
1 -0.0056482 -0.0115041 -0.0097476 -0.0094364 -0.0097938 -0.0083771
2 -0.0080584 -0.0105052 -0.0118750 -0.0104048 -0.0104099 -0.0096724
3 -0.0088639 -0.0076597 -0.0100295 -0.0107026 -0.0082695 -0.0078569
13 14 15 16 17 18
1 -0.0064815 -0.0100071 -0.0087752 -0.0111977 -0.0058646 -0.0093521
2 -0.0080897 -0.0080919 -0.0093223 -0.0115390 -0.0068885 -0.0099303
3 -0.0079661 -0.0058083 -0.0093818 -0.0110055 -0.0058683 -0.0089713
19 20 21 22 23 24
1 -0.0070085 -0.0080384 -0.0085802 -0.0069119 -0.0051755 -0.0084064
2 -0.0064998 -0.0089400 -0.0095648 -0.0075155 -0.0067071 -0.0073457
3 -0.0058938 -0.0096003 -0.0091534 -0.0061150 -0.0056804 -0.0055546
25 26 27 28 29 30
1 -0.0087779 -0.0087654 -0.0056891 -0.0079753 -0.0070419 -0.0012954
2 -0.0089798 -0.0090186 -0.0069653 -0.0080978 -0.0063395 -0.0011962
3 -0.0084440 -0.0079340 -0.0061775 -0.0075814 -0.0053839 -0.0016437
31 32 33 34 35 36
1 -0.0029031 -0.0018125 -0.0028117 -0.0040048 -0.0017161 -0.0043599
2 -0.0030161 -0.0021625 -0.0028751 -0.0038193 -0.0016771 -0.0044106
3 -0.0024799 -0.0023438 -0.0027964 -0.0035217 -0.0013573 -0.0047793
37 38 39 40 41 42
1 -0.0032693 -0.0014918 -0.0027409 -0.0028950 -0.0025016 -0.0008550
2 -0.0032820 -0.0018094 -0.0026017 -0.0032192 -0.0029460 -0.0013903
3 -0.0029987 -0.0020439 -0.0029897 -0.0029972 -0.0033895 -0.0019603
43 44 45 46 47 48
1 -0.0034579 -0.0025040 -0.0030109 -0.0039747 -0.0007400 -0.0040689
2 -0.0032196 -0.0024198 -0.0029386 -0.0038505 0.0014591 -0.0037302
3 -0.0032050 -0.0020296 -0.0028809 -0.0033374 -0.0025160 -0.0028510
49 50 51 52 53 54
1 -0.0052047 -0.0048901 -0.0032698 -0.0051587 -0.0038299 -0.0039918
2 -0.0050774 -0.0050514 -0.0038010 -0.0060695 -0.0036844 -0.0041950
3 -0.0053457 -0.0047367 -0.0039244 -0.0064736 -0.0029814 -0.0035949
55 56 57 58 59 60
1 -0.0036806 -0.0049606 -0.0076392 -0.0055525 -0.0047578 -0.0045605
2 -0.0042221 -0.0056853 -0.0065015 -0.0060365 -0.0050904 -0.0047364
3 -0.0032727 -0.0056533 -0.0077007 -0.0057577 -0.0043059 -0.0039353
61 62 63 64 65 66
1 -0.0060773 -0.0027944 -0.0023031 -0.0029317 -0.0038598 -0.0031389
2 -0.0062989 -0.0024617 -0.0029852 -0.0032994 -0.0036522 -0.0030804
3 -0.0053443 -0.0017533 -0.0025609 -0.0030464 -0.0032755 -0.0032014
67 68 69 70 71 72
1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
73
1 0.0000000
2 0.0000000
3 0.0000000
Gradient of SCF Energy
4rd “CDS energy gradient”:
Calculating analytic gradient of the SCF energy
Gradient of CDS energy
1 2 3 4 5 6
1 0.0000000 0.0000000 0.0000000 0.0000000 -0.0012972 -0.0080117
2 0.0000000 -0.0017250 -0.0063488 -0.0030633 -0.0078027 -0.0064601
3 0.0000000 0.0004361 -0.0005321 -0.0080859 -0.0069134 -0.0026211
7 8 9 10 11 12
1 -0.0037684 -0.0040046 -0.0049730 -0.0060796 0.0000355 -0.0043648
2 -0.0031668 -nan -nan -0.0047665 -nan -nan
3 -0.0034961 -0.1422462 -0.0391344 -0.0025443 -0.0567026 -0.0516331
13 14 15 16 17 18
1 -0.0038357 -0.0058658 -0.0011308 -0.0053868 -0.0053787 -0.0073185
2 -nan -nan -nan -nan -nan -nan
3 0.0331620 -0.0094382 -0.0230840 -0.0633912 -0.0145585 -0.0375956
19 20 21 22 23 24
1 -0.0048743 -0.0047573 -0.0064740 -0.0032007 -0.0021577 -0.0065375
2 -nan -nan -0.0079741 -nan -0.0053733 -nan
3 0.0170885 -0.0075881 -0.0087258 -0.0744590 -0.0032592 0.0167416
25 26 27 28 29 30
1 -0.0048899 -0.0017702 -0.0062654 -0.0056117 -0.0039392 -0.0010346
2 -nan -nan -0.0085227 -nan -nan -nan
3 -0.0272649 -0.0755293 -0.0074229 -0.0198966 0.0163374 -0.0092072
31 32 33 34 35 36
1 -0.0030118 -0.0012272 -0.0029767 -0.0032797 -0.0014404 -0.0023967
2 -nan -nan -0.0030349 -0.0031285 -nan -0.0022692
3 -0.0110755 -0.0077355 -0.0029665 -0.0032292 -0.0096750 -0.0024864
37 38 39 40 41 42
1 -0.0025710 -0.0019058 -0.0000629 -0.0026064 -0.0029143 -0.0018394
2 -nan -nan 0.0005798 -nan -nan -0.0002295
3 -0.0104231 -0.0168897 0.0004106 -0.0107932 -0.0169636 -0.0002616
43 44 45 46 47 48
1 -0.0038734 -0.0025050 -0.0033895 -0.0031774 -0.0000981 0.0017603
2 -nan -0.0024206 -0.0031815 -0.0027955 -nan -0.0000333
3 -0.0120681 -0.0020306 -0.0033267 -0.0024129 -0.0116023 0.0012514
49 50 51 52 53 54
1 -0.0006328 0.0000280 0.0000000 -0.0018698 -0.0029972 -0.0031004
2 -0.0024969 -0.0020490 -0.0021634 -0.0055951 -0.0021167 -nan
3 0.0000390 -0.0017475 -0.0033383 -0.0047573 -0.0008866 -0.0153162
55 56 57 58 59 60
1 -0.0021990 -0.0024049 -0.0044412 -0.0046035 -0.0029889 -0.0023575
2 -nan -nan -nan -0.0051856 -nan -0.0028372
3 -0.0445850 -0.0096719 -0.0356446 -0.0038680 -0.0179009 -0.0018800
61 62 63 64 65 66
1 -0.0032019 0.0006562 -0.0017655 -0.0029316 -0.0017987 -0.0017995
2 -nan -nan -0.0021657 -0.0024267 -nan -nan
3 -0.0169682 -0.0229438 -0.0016846 -0.0020490 -0.0179409 -0.0095904
67 68 69 70 71 72
1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
73
1 0.0000000
2 0.0000000
3 0.0000000
Gradient of SCF Energy
Mine ran successfully through 13 string steps before timing out after 3 h, but there are no "nan"s in any of the gradients. Please contact Q-Chem support for further assistance, they can try it with v. 5.3 (to confirm your bug) and then try to see if there’s a workaround.
Thank you so much for your time, John. I will contact Q-Chem support team.