Hi! I have a problem with ESR ADF calculations: everytime i run one,
the program stops at the TOTEN point, with the following error:
<Mar22-2001> <16:41:16> >>>> TOTEN
<Mar22-2001> <16:45:52> archec: marker error(s)
<Mar22-2001> <16:45:52> GVARNM is now pointer. DELARR
<Mar22-2001> <16:45:52> archec: marker error(s)
<Mar22-2001> <16:45:52> WARNING: not all scratch files were closed
<Mar22-2001> <16:45:52> END
The ESR section of the results is pasted below
Can anyone help?
Thanks
Sushilla Knottenbelt, University of York
==============
ESR parameters
==============
------------------------------
isotope = 13. C
nuclear spin = 0.5
g_n = 1.4048236
Q = 0.00000 e 10-24 cm2
------------------------------
------------------------------
Atom 1 C Input number 2 xyznuc(Angstrom) = 1.4053
0.0000 0.0000
===== principal axes A-tensor
X -0.6446752402 0.6467743094 -0.4075252474
Y -0.7093286908 -0.7048695544 0.0034234070
Z -0.2850379679 0.2912763360 0.9131875234
principal values A-tensor (multiplied by g_n)
a11 a22 a33
0.595269E+01 0.658579E+01 0.463772E+02 MHz
0.198560E+01 0.219678E+01 0.154698E+02 10-4 cm-1
Isotropic value of the A-tensor: 0.196386E+02 MHz
===== principal axes Q-tensor
X -0.1810603355 0.9646261551 -0.1916077657
Y 0.9828749961 0.1842703649 -0.0010837921
Z -0.0342621787 0.1885227137 0.9814709825
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.439695E+02 -0.320524E+02 0.760218E+02 MHz
-0.146666E+02 -0.106915E+02 0.253582E+02 10-4 cm-1
------------------------------
Atom 2 C Input number 3 xyznuc(Angstrom) = 0.7026
1.2170 0.0000
===== principal axes A-tensor
X 0.9701956097 0.2242362197 0.0918618350
Y 0.2303329893 -0.9711273093 -0.0621165290
Z -0.0752807610 -0.0814239948 0.9938324507
principal values A-tensor (multiplied by g_n)
a11 a22 a33
-0.101168E+02 -0.963016E+01 0.184689E+02 MHz
-0.337461E+01 -0.321228E+01 0.616056E+01 10-4 cm-1
Isotropic value of the A-tensor: -0.426034E+00 MHz
===== principal axes Q-tensor
X 0.5975154479 0.8011598770 0.0334386164
Y 0.8018569776 -0.5969525750 -0.0259424490
Z 0.0008227811 -0.0423140020 0.9991040227
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.526689E+02 -0.319341E+02 0.846030E+02 MHz
-0.175685E+02 -0.106521E+02 0.282205E+02 10-4 cm-1
------------------------------
Atom 3 C Input number 4 xyznuc(Angstrom) = -0.7026
1.2170 0.0000
===== principal axes A-tensor
X -0.4709835614 -0.2485364133 0.8464066021
Y 0.2092431667 0.9006320940 0.3808925420
Z 0.8569666167 -0.3564989237 0.3721783650
principal values A-tensor (multiplied by g_n)
a11 a22 a33
-0.958107E+01 -0.725052E+01 -0.648958E+01 MHz
-0.319590E+01 -0.241851E+01 -0.216469E+01 10-4 cm-1
Isotropic value of the A-tensor: -0.777373E+01 MHz
===== principal axes Q-tensor
X 0.7829721425 0.6219253446 0.0127863144
Y -0.6219544678 0.7830507505 -0.0020401163
Z -0.0112811331 -0.0063551512 0.9999161705
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.457136E+02 -0.157549E+02 0.614685E+02 MHz
-0.152484E+02 -0.525526E+01 0.205037E+02 10-4 cm-1
------------------------------
Atom 4 C Input number 5 xyznuc(Angstrom) = -1.4053
0.0000 0.0000
===== principal axes A-tensor
X -0.4068059645 0.9135142196 0.0008233311
Y -0.9134533682 -0.4067889701 0.0112106222
Z 0.0105759848 0.0038084734 0.9999368200
principal values A-tensor (multiplied by g_n)
a11 a22 a33
-0.186174E+02 -0.170278E+02 0.253574E+02 MHz
-0.621011E+01 -0.567988E+01 0.845832E+01 10-4 cm-1
Isotropic value of the A-tensor: -0.342929E+01 MHz
===== principal axes Q-tensor
X -0.0684938700 -0.0106655065 0.9975945252
Y -0.9976381127 0.0059196261 -0.0684335746
Z 0.0051755078 0.9999255997 0.0110457739
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.872637E+02 0.398130E+02 0.474507E+02 MHz
-0.291080E+02 0.132802E+02 0.158278E+02 10-4 cm-1
------------------------------
Atom 5 C Input number 6 xyznuc(Angstrom) = -0.7026
-1.2170 0.0000
===== principal axes A-tensor
X 0.9965227188 0.0073828365 0.0829937631
Y -0.0057049433 0.9997748844 -0.0204361004
Z -0.0831259563 0.0198915636 0.9963405046
principal values A-tensor (multiplied by g_n)
a11 a22 a33
-0.159377E+02 -0.143200E+02 0.229937E+02 MHz
-0.531625E+01 -0.477664E+01 0.766988E+01 10-4 cm-1
Isotropic value of the A-tensor: -0.242133E+01 MHz
===== principal axes Q-tensor
X 0.8958210913 -0.0111465899 0.4442750566
Y -0.4427057930 -0.1099704739 0.8898977895
Z -0.0389378128 0.9938723502 0.1034485298
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.830066E+02 0.359980E+02 0.470086E+02 MHz
-0.276880E+02 0.120076E+02 0.156804E+02 10-4 cm-1
------------------------------
Atom 6 C Input number 7 xyznuc(Angstrom) = 0.7026
-1.2170 0.0000
===== principal axes A-tensor
X 0.1081478830 0.3247288501 -0.9396037512
Y 0.0726804828 -0.9452005909 -0.3182976444
Z 0.9914744489 0.0338676379 0.1258228925
principal values A-tensor (multiplied by g_n)
a11 a22 a33
-0.130613E+02 -0.798131E+01 -0.645954E+01 MHz
-0.435679E+01 -0.266228E+01 -0.215467E+01 10-4 cm-1
Isotropic value of the A-tensor: -0.916739E+01 MHz
===== principal axes Q-tensor
X 0.2767928733 -0.9606617432 -0.0226874523
Y -0.9609295863 -0.2767110825 -0.0067310471
Z -0.0001883899 -0.0236641500 0.9997199470
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.411717E+02 -0.105907E+02 0.517624E+02 MHz
-0.137334E+02 -0.353267E+01 0.172661E+02 10-4 cm-1
------------------------------
Atom 7 C Input number 8 xyznuc(Angstrom) = 2.8831
0.0000 0.0000
===== principal axes A-tensor
X 0.0067505956 0.5511703451 0.8343654356
Y 0.9999325525 0.0041652333 -0.0108416444
Z -0.0094509196 0.8343823473 -0.5511050522
principal values A-tensor (multiplied by g_n)
a11 a22 a33
-0.164150E+02 -0.107520E+02 -0.911508E+01 MHz
-0.547546E+01 -0.358649E+01 -0.304046E+01 10-4 cm-1
Isotropic value of the A-tensor: -0.120940E+02 MHz
===== principal axes Q-tensor
X 0.5309106298 -0.8474238331 0.0025981235
Y 0.0016556815 -0.0020286137 -0.9999965717
Z 0.8474261985 0.5309131113 0.0003260514
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.765682E+02 -0.492271E+02 0.125795E+03 MHz
-0.255404E+02 -0.164204E+02 0.419608E+02 10-4 cm-1
------------------------------
Atom 8 C Input number 13 xyznuc(Angstrom) = -2.7510
-2.4034 0.0000
===== principal axes A-tensor
X 0.1478157330 -0.2075199840 -0.9669984309
Y -0.9888452514 -0.0129001751 -0.1483868401
Z 0.0183187856 0.9781457160 -0.2071119996
principal values A-tensor (multiplied by g_n)
a11 a22 a33
-0.489622E+01 -0.416964E+01 -0.330289E+01 MHz
-0.163320E+01 -0.139084E+01 -0.110172E+01 10-4 cm-1
Isotropic value of the A-tensor: -0.412292E+01 MHz
===== principal axes Q-tensor
X -0.0017825877 -0.0443617494 0.9990139426
Y 0.0136320996 0.9989216217 0.0443819742
Z 0.9999054897 -0.0136977724 0.0011759216
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.567857E+02 -0.538591E+02 0.110645E+03 MHz
-0.189417E+02 -0.179654E+02 0.369071E+02 10-4 cm-1
------------------------------
Atom 9 C Input number 14 xyznuc(Angstrom) = -3.4569
-1.1807 0.0000
===== principal axes A-tensor
X 0.7933652768 0.0476511323 -0.6068780003
Y -0.6084296261 0.0942010304 -0.7879971802
Z 0.0196195751 0.9944121557 0.1037281872
principal values A-tensor (multiplied by g_n)
a11 a22 a33
-0.585917E+01 -0.440426E+01 -0.398752E+01 MHz
-0.195441E+01 -0.146910E+01 -0.133009E+01 10-4 cm-1
Isotropic value of the A-tensor: -0.475032E+01 MHz
===== principal axes Q-tensor
X 0.1585832534 -0.8265660492 -0.5400369599
Y -0.1007371939 0.5305588524 -0.8416408509
Z 0.9821931427 0.1878719523 0.0008718045
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.560918E+02 -0.549338E+02 0.111026E+03 MHz
-0.187102E+02 -0.183239E+02 0.370341E+02 10-4 cm-1
------------------------------
isotope = 17. O
nuclear spin = 2.5
g_n = -0.7575160
Q = -0.02558 e 10-24 cm2
------------------------------
------------------------------
Atom 10 O Input number 9 xyznuc(Angstrom) = 3.4852
0.0000 -1.0429
===== principal axes A-tensor
X -0.3471930308 0.0069798568 -0.9377677116
Y -0.0166417973 -0.9998606955 -0.0012806673
Z 0.9376460153 -0.0151615014 -0.3472608226
principal values A-tensor (multiplied by g_n)
a11 a22 a33
0.184817E+02 0.140722E+02 -0.552647E+02 MHz
0.616484E+01 0.469399E+01 -0.184343E+02 10-4 cm-1
Isotropic value of the A-tensor: -0.757025E+01 MHz
===== principal axes Q-tensor
X -0.8226034583 -0.5686010788 0.0040451887
Y -0.0031119940 -0.0026120568 -0.9999917463
Z -0.5686069520 0.8226092574 -0.0003792038
principal values Q-tensor (multiplied by Q (e 10-24 cm2) / 2I(2I-1))
q11 q22 q33
0.473406E+00 -0.581056E-01 -0.415300E+00 MHz
0.157911E+00 -0.193820E-01 -0.138529E+00 10-4 cm-1
------------------------------
Atom 11 O Input number 11 xyznuc(Angstrom) = -1.3876
-2.4034 0.0000
===== principal axes A-tensor
X -0.4534878818 0.8908090342 0.0284254403
Y -0.8910114069 -0.4538864364 0.0092615086
Z 0.0211521573 -0.0211274096 0.9995530095
principal values A-tensor (multiplied by g_n)
a11 a22 a33
0.153205E+02 0.150614E+02 -0.564136E+02 MHz
0.511036E+01 0.502395E+01 -0.188175E+02 10-4 cm-1
Isotropic value of the A-tensor: -0.867722E+01 MHz
===== principal axes Q-tensor
X -0.0166083525 0.5343321914 -0.8451113961
Y 0.0094088452 -0.8451070326 -0.5345143376
Z 0.9998178015 0.0168289248 -0.0090083866
principal values Q-tensor (multiplied by Q (e 10-24 cm2) / 2I(2I-1))
q11 q22 q33
0.309428E+00 0.180057E+00 -0.489485E+00 MHz
0.103214E+00 0.600604E-01 -0.163275E+00 10-4 cm-1
------------------------------
Atom 12 O Input number 12 xyznuc(Angstrom) = -2.7752
0.0000 0.0000
===== principal axes A-tensor
X -0.9868832704 -0.1606261137 -0.0161450391
Y 0.1606941160 -0.9869997016 -0.0029983458
Z -0.0154535361 -0.0055534301 0.9998651647
principal values A-tensor (multiplied by g_n)
a11 a22 a33
0.176571E+02 0.173864E+02 -0.646582E+02 MHz
0.588977E+01 0.579948E+01 -0.215677E+02 10-4 cm-1
Isotropic value of the A-tensor: -0.987157E+01 MHz
===== principal axes Q-tensor
X 0.0115169948 0.4625702356 -0.8865078319
Y -0.0101270072 -0.8864672048 -0.4626806011
Z 0.9998823944 -0.0143063613 0.0055249861
principal values Q-tensor (multiplied by Q (e 10-24 cm2) / 2I(2I-1))
q11 q22 q33
0.286990E+00 0.191094E+00 -0.478084E+00 MHz
0.957295E-01 0.637421E-01 -0.159472E+00 10-4 cm-1
------------------------------
isotope = 1. H
nuclear spin = 0.5
g_n = 5.5856948
Q = 0.00000 e 10-24 cm2
------------------------------
------------------------------
Atom 13 H Input number 10 xyznuc(Angstrom) = 3.4415
0.0000 0.9672
===== principal axes A-tensor
X 0.0961804078 -0.6070603145 0.7888137319
Y 0.9951163609 0.0409709788 -0.0898042710
Z 0.0221981383 0.7935988618 0.6080362565
principal values A-tensor (multiplied by g_n)
a11 a22 a33
0.700951E+01 0.106532E+02 0.116487E+02 MHz
0.233812E+01 0.355353E+01 0.388559E+01 10-4 cm-1
Isotropic value of the A-tensor: 0.977047E+01 MHz
===== principal axes Q-tensor
X -0.2685943329 -0.8266130398 0.4945381348
Y -0.9510679023 0.3089819374 -0.0000868493
Z 0.1527315602 0.4703626737 0.8691559271
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.303595E+02 -0.300257E+02 0.603852E+02 MHz
-0.101268E+02 -0.100155E+02 0.201424E+02 10-4 cm-1
------------------------------
Atom 14 H Input number 15 xyznuc(Angstrom) = -3.0345
-2.9374 0.9248
===== principal axes A-tensor
X 0.2806288673 0.6554897679 -0.7011280931
Y 0.3070075955 -0.7534068311 -0.5814847231
Z 0.9093919810 0.0520702508 0.4126680432
principal values A-tensor (multiplied by g_n)
a11 a22 a33
0.949201E+01 0.115480E+02 0.155393E+02 MHz
0.316619E+01 0.385200E+01 0.518337E+01 10-4 cm-1
Isotropic value of the A-tensor: 0.121931E+02 MHz
===== principal axes Q-tensor
X -0.2464512915 0.9309047512 -0.2695887705
Y -0.7951932994 -0.3532463728 -0.4928332545
Z -0.5540120734 0.0929157918 0.8273072453
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.338583E+02 -0.289817E+02 0.628400E+02 MHz
-0.112939E+02 -0.966725E+01 0.209612E+02 10-4 cm-1
------------------------------
Atom 15 H Input number 16 xyznuc(Angstrom) = -4.0611
-1.1593 -0.9248
===== principal axes A-tensor
X -0.4435455000 0.3218760544 -0.8364587229
Y -0.0532926456 -0.9411058116 -0.3338858267
Z 0.8946660178 0.1035164577 -0.4345768742
principal values A-tensor (multiplied by g_n)
a11 a22 a33
0.151262E+02 0.171266E+02 0.216497E+02 MHz
0.504556E+01 0.571280E+01 0.722155E+01 10-4 cm-1
Isotropic value of the A-tensor: 0.179675E+02 MHz
===== principal axes Q-tensor
X 0.8105110722 0.1647834701 0.5620660191
Y -0.1901124715 0.9816673694 -0.0136537207
Z -0.5540117779 -0.0957892682 0.8269796649
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.338670E+02 -0.289591E+02 0.628261E+02 MHz
-0.112968E+02 -0.965971E+01 0.209565E+02 10-4 cm-1
------------------------------
Atom 16 H Input number 17 xyznuc(Angstrom) = -3.0345
-2.9374 -0.9248
===== principal axes A-tensor
X -0.2545198962 0.6797306525 -0.6878850649
Y -0.3450874203 -0.7283190312 -0.5920017408
Z 0.9034015136 -0.0867042609 -0.4199381816
principal values A-tensor (multiplied by g_n)
a11 a22 a33
0.116204E+02 0.137223E+02 0.175526E+02 MHz
0.387616E+01 0.457728E+01 0.585493E+01 10-4 cm-1
Isotropic value of the A-tensor: 0.142985E+02 MHz
===== principal axes Q-tensor
X -0.2474517270 0.9306984260 0.2693846370
Y -0.7946960676 -0.3540122297 0.4930856937
Z 0.5542795350 -0.0920640052 0.8272233169
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.338552E+02 -0.289520E+02 0.628072E+02 MHz
-0.112929E+02 -0.965736E+01 0.209502E+02 10-4 cm-1
------------------------------
Atom 17 H Input number 18 xyznuc(Angstrom) = -4.0611
-1.1593 0.9248
===== principal axes A-tensor
X 0.4532962861 0.3059549132 -0.8372061085
Y 0.0413169549 -0.9454484079 -0.3231411723
Z 0.8904018117 -0.1118878862 0.4412093773
principal values A-tensor (multiplied by g_n)
a11 a22 a33
0.170864E+02 0.190499E+02 0.236383E+02 MHz
0.569940E+01 0.635437E+01 0.788487E+01 10-4 cm-1
Isotropic value of the A-tensor: 0.199248E+02 MHz
===== principal axes Q-tensor
X 0.8103709647 0.1665040927 -0.5617608803
Y -0.1920375708 0.9812901715 0.0138264490
Z 0.5535525909 0.0966746420 0.8271841045
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.338929E+02 -0.289925E+02 0.628854E+02 MHz
-0.113055E+02 -0.967086E+01 0.209763E+02 10-4 cm-1
------------------------------
Atom 18 H Input number 19 xyznuc(Angstrom) = 1.2502
-2.1654 0.0000
===== principal axes A-tensor
X 0.0600155607 -0.1843924821 0.9810186262
Y 0.1274393885 -0.9733323635 -0.1907441018
Z 0.9900289565 0.1364680281 -0.0349162224
principal values A-tensor (multiplied by g_n)
a11 a22 a33
-0.176867E+01 0.136126E+01 0.288923E+01 MHz
-0.589964E+00 0.454066E+00 0.963742E+00 10-4 cm-1
Isotropic value of the A-tensor: 0.827272E+00 MHz
===== principal axes Q-tensor
X -0.0275287296 0.8628694358 0.5046766349
Y -0.0132226013 0.5045094793 -0.8633048987
Z 0.9995335571 0.0304388251 0.0024791265
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.375783E+02 -0.315837E+02 0.691620E+02 MHz
-0.125348E+02 -0.105352E+02 0.230700E+02 10-4 cm-1
------------------------------
Atom 19 H Input number 20 xyznuc(Angstrom) = 1.2502
2.1654 0.0000
===== principal axes A-tensor
X 0.9367651860 -0.0336944404 -0.3483327016
Y -0.3446445088 0.0839758872 -0.9349696321
Z 0.0607548262 0.9958979541 0.0670530838
principal values A-tensor (multiplied by g_n)
a11 a22 a33
-0.115226E+02 -0.861442E+01 0.478707E+00 MHz
-0.384351E+01 -0.287346E+01 0.159679E+00 10-4 cm-1
Isotropic value of the A-tensor: -0.655276E+01 MHz
===== principal axes Q-tensor
X -0.0513021164 0.8651288043 0.4989190765
Y 0.0290850445 -0.4980707349 0.8666484889
Z 0.9982595620 0.0589719852 0.0003897730
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.367023E+02 -0.319854E+02 0.686877E+02 MHz
-0.122426E+02 -0.106692E+02 0.229118E+02 10-4 cm-1
------------------------------
Atom 20 H Input number 21 xyznuc(Angstrom) = -1.2502
2.1654 0.0000
===== principal axes A-tensor
X 0.0008247243 0.9999586918 -0.0090517681
Y -0.0468644742 -0.0090031769 -0.9988606829
Z 0.9989009164 -0.0012479911 -0.0468551132
principal values A-tensor (multiplied by g_n)
a11 a22 a33
-0.299539E+01 -0.105102E+01 0.251802E+01 MHz
-0.999153E+00 -0.350581E+00 0.839919E+00 10-4 cm-1
Isotropic value of the A-tensor: -0.509462E+00 MHz
===== principal axes Q-tensor
X -0.0079778642 0.8666772858 0.4988054089
Y -0.0055348754 0.4987753702 -0.8667136178
Z 0.9999528583 0.0096753493 -0.0008177886
principal values Q-tensor (have to be multiplied by Q (e 10-24 cm2) /
2I(2I-1))
q11 q22 q33
-0.369236E+02 -0.323314E+02 0.692550E+02 MHz
-0.123164E+02 -0.107846E+02 0.231010E+02 10-4 cm-1
Fit test: (difference of exact and fit density, squared integrated,
result summed over spins)
Sum-of-Fragments: 0.00001783817623
Orthogonalized Fragments: 0.00090088553585
SCF: 0.00018255174276
13 Marker Error(s) detected
=========================================================
Workspace Manager Error Exit
---------------------------------------------------------
archec: marker error(s)
deloc real COORD TAIL
length= 42, istart= 0
=========================================================
Workspace Manager statistics
============================
Allocate : 141801
Delocate : 77363
Relocate : 51
Extend : 0
Find : 50414
Available : 4
Check : 3
Hide : 4
Freeze : 4
Print : 1
===> WARNING: not all arrays were delocated
Currently Allocated Arrays:
===========================
INTEGERS: Marker : 23456789
No. Size Start (Overwritten Markers) Name
------------------------------------------------------------------
2 5 230577902 NFRAG
3 5 230577882 NATYP
4 5 230577889 NATOMT
5 42 230577909 LLATOM
6 63 230577953 KMATRX
7 63 230578018 IDGVAR
8 42 230578083 INPATM
9 63 230578127 IDFREE
10 0 230577896 MMFREE
11 2 230577898 NSYM
12 5 230578192 NREPF
13 14 230578199 NSYMF
14 4 230578215 NORBPP
15 0 230588223 IORBPP
27 420 230585576 IP2TIDS
Total used: 0Mb 3kb 28bytes
LOGICALS: Marker : F
No. Size Start (Overwritten Markers) Name
------------------------------------------------------------------
1 1408 4196402 USEFUNC
2 192 4197812 LTEMP
Total used: 0Mb 6kb 272bytes
REALS: Marker : 2.34567890
No. Size Start (Overwritten Markers) Name
------------------------------------------------------------------
1 0 115158422 QP00
2 0 115158388 RADVL
3 2 115158390 GVARVL
5 4 115158394 FRGMAS
6 4 115158414 ATMASS
7 12 115158424 QFTYP
8 12 115158400 QATYP
9 63 115158438 ZAXIS
10 63 115158503 XYZATM
11 63 115158568 ZMATRX
12 21 115158633 RADIUS
13 0 115158420 PARMLT
14 252 115158656 FRGMAP
15 484 115158910 ATMDIS
16 1408 115159396 FITCHARGES
41 1 115266595 CSP
42 192 115266598 COORD
43 64 115266792 W
44 1408 115266858 CFITI
45 1408 115268268 CFITO
46 2816 115269678 CFITF
47 700 115272496 FMULTI
48 700 115273198 FMULTO
49 1400 115273900 FMULTF
50 15000 115160806 RATM
51 60000 115175808 CATM
52 60000 116336500 VATM
53 3 115275302 RLARGE
54 1120 115275307 COFCOM
55 68 115276429 FROCI
56 252 115276499 EIGI
57 68 115276753 FROCO
58 19584 115235810 EIGO
59 85 115255396 FROC
60 24480 116396502 EIG
61 90112 116468084 PRIM
62 270336 116558708 PRIMD
63 540672 116829556 PRIMDD
64 90112 117370740 PRIMP
65 1280 115255483 RPOWER
66 2240 115256765 APOWER
67 64 115259007 CORE
68 192 115259073 CORED
69 384 115259267 COREDD
70 64 115259653 COREP
71 64 115259719 FITI
72 64 115259785 POTCI
73 64 115259851 POTVI
74 64 115259917 RHOVI
75 1280 115259983 FRG
76 3840 115261265 FRGD
77 1280 115265107 FRGCP
78 1280 115276823 FRGVP
79 64 115266389 FITO
80 0 115266455 FITOD
81 0 115266457 FITODD
82 64 115266459 POTO
83 128 115278105 RHOO
84 192 115278235 RHOOD
85 128 115278429 FITF
86 0 115266525 FITFD
87 0 115266527 FITFDD
88 64 115266529 POTF
89 256 115278559 RHOF
90 384 115278817 RHOFD
91 128 115279203 X
92 128 115279333 DEL
93 128 115279463 AVR
94 0 115279593 AVRD
95 0 115279595 AVRDD
96 120 115279597 QTENSR
97 120 115279719 ATENSR
98 9 115279841 OPERM
99 3264 115279852 0.00000000 TEMP
diff. with marker: -0.2346E+01
100 64 115283118 0.00000000 0.00000000 FVAL
diff. with marker: -0.2346E+01 -0.2346E+01
101 192 115283184 0.00000000 0.00000000 FVALD
diff. with marker: -0.2346E+01 -0.2346E+01
102 192 115283378 0.00000000 0.00000000 ENRGY
diff. with marker: -0.2346E+01 -0.2346E+01
103 128 115283572 0.00000000 0.00000000 FOP1
diff. with marker: -0.2346E+01 -0.2346E+01
104 128 115283702 0.00000000 0.00000000 FOP2
diff. with marker: -0.2346E+01 -0.2346E+01
105 128 115283832 0.00000000 0.00000000 FOP3
diff. with marker: -0.2346E+01 -0.2346E+01
106 128 115283962 0.00000000 0.00000000 FOP4
diff. with marker: -0.2346E+01 -0.2346E+01
107 128 115284092 0.00000000 0.00000000 POTTMP
diff. with marker: -0.2346E+01 -0.2346E+01
108 20 115284222 0.00000000 0.00000000 DNUC
diff. with marker: -0.2346E+01 -0.2346E+01
109 1408 115284244 0.00000000 0.00000000 TAIL
diff. with marker: -0.2346E+01 -0.2346E+01
110 20 115285654 0.00000000 0.00000000 ATRAD
diff. with marker: -0.2346E+01 -0.2346E+01
111 147 115285676 0.00000000 0.00000000 CHRGNM
diff. with marker: -0.2346E+01 -0.2346E+01
Total used: 9Mb 183kb 912bytes
STRINGS: Marker : 2345678
No. Size Start (Overwritten Markers) Name
------------------------------------------------------------------
1 24 104 LOGFILELIST
2 48 130 TIMINGLIST
3 36 180 ENDOFLIST
4 0 2 RADNM
Total used: 0Mb 18kb 128bytes
Datatype: INTEGERS, Free blocks of memory: 3 blocks
-----------------------------------------------------------------------
Block No Dataptr Length MallocPtr MallocLen
1 230588224 120729 922311520 131072
2 230585997 2225 0 0
3 230578220 7355 0 0
Total allocated but free: 0Mb 509kb 20bytes
Datatype: LOGICALS, Free blocks of memory: 1 blocks
-----------------------------------------------------------------------
Block No Dataptr Length MallocPtr MallocLen
1 4198005 6588 16785600 8192
Total allocated but free: 0Mb 25kb 752bytes
Datatype: REALS, Free blocks of memory: 7 blocks
-----------------------------------------------------------------------
Block No Dataptr Length MallocPtr MallocLen
1 115285824 3635 921267088 131072
2 115266528 -1 0 0
3 116420983 46588 930691984 131072
4 116468083 0 931744656 90114
5 116558707 0 932469648 270338
6 116829555 0 934636432 540674
7 117370739 0 938965904 90114
Total allocated but free: 0Mb 392kb 376bytes
Datatype: STRINGS, Free blocks of memory: 2 blocks
-----------------------------------------------------------------------
Block No Dataptr Length MallocPtr MallocLen
1 217 9614 1 9830
2 3 100 0 0
Total allocated but free: 1Mb 493kb 832bytes
Total memory: 83886080
Free memory: 71729152
Minimum size of real memory blocks: 1048576
Minimum size of integer memory blocks: 524288
Minimum size of logical memory blocks: 32768
Minimum size of string memory blocks: 1572864
*******************************************************************************
ADF EXIT called
archec: marker error(s)
*******************************************************************************
DELARR error gvarnm 0
*******************************************************************************
ADF EXIT called
GVARNM is now pointer. DELARR
*******************************************************************************
*******************************************************************************
A D F E X I T
pp info: terminating timer Tote.()_pSCF_Anal
archec: marker error(s)
Received on 2001-03-27 15:50:40
This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET