Lucas
lucassousamadureira@gmail.com
How I can continue this job?
the input and output are below:
* * * IRC RESTART INFORMATION * * *
COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
S 16.0 0.9254072148 1.1127660043 1.1495348934
CL 17.0 1.5284590353 1.8930223494 3.2182709819
C 6.0 -0.0247099379 0.7363730855 -0.3844155756
O 8.0 1.8544974962 2.0432513823 0.5886001942
O 8.0 0.9660419519 -0.2064028341 1.6992985770
O 8.0 -0.6273964520 1.9586414970 1.6403929567
C 6.0 -1.4127993376 1.5034367727 2.7689005795
C 6.0 -1.7344978848 2.8145514688 3.5755203950
C 6.0 -3.2331441601 2.9778166328 3.9838900303
O 8.0 -3.5939528376 2.0607148482 5.0265260199
C 6.0 -3.4713188672 4.4466165126 4.3604467334
C 6.0 -2.6751818628 5.4147453169 3.9802588630
C 6.0 -1.4256132966 5.1985872352 3.1129781757
O 8.0 -1.3560238997 3.8351821667 2.6376152791
C 6.0 -0.1484211281 5.6139458062 3.8474124206
C 6.0 1.0305347638 4.9628490594 3.9682985837
N 7.0 1.8312762784 5.8136944994 4.7036004424
N 7.0 1.1279092346 6.9772971143 5.0142740376
N 7.0 -0.0712336476 6.8550362056 4.4961942880
C 6.0 3.2061090782 5.6263531465 5.1374889744
C 6.0 3.8401352530 6.6594862781 5.8234259942
C 6.0 5.1499181656 6.4907710724 6.2413975512
C 6.0 5.8233893919 5.3051887564 5.9784131623
C 6.0 5.1816015316 4.2827066315 5.2941002703
C 6.0 3.8701372177 4.4323686968 4.8685096646
H 1.0 -3.8600840196 2.7186141312 3.1247880785
H 1.0 -1.0972261218 2.8642977999 4.4631620789
H 1.0 -1.5289791388 5.8028999813 2.2026237209
H 1.0 -4.3473980432 4.6440749042 4.9625826908
H 1.0 -2.8440115228 6.4449710843 4.2612326143
H 1.0 1.3429462722 3.9754076464 3.6262597331
H 1.0 -3.1038938093 2.3864010009 5.8131040781
H 1.0 -0.8302303136 0.7951599780 3.3600685284
H 1.0 -2.3196686326 1.0271416230 2.3884796662
H 1.0 -0.6479321627 2.9911837222 1.8177157201
H 1.0 3.3003854828 7.5739687150 6.0183033478
H 1.0 5.6456058341 7.2898317827 6.7739437411
H 1.0 6.8450928739 5.1789977628 6.3059761386
H 1.0 5.7013268614 3.3579776818 5.0873221318
H 1.0 3.3764447432 3.6307409261 4.3376206768
H 1.0 0.6277184238 0.1689999336 -1.0391476067
H 1.0 -0.9003094489 0.1408219502 -0.1533343405
H 1.0 -0.3190940266 1.6521241712 -0.8839782053
$IRC PACE=GS2 STRIDE= 0.20000 NPOINT=??
STOTAL= 7.651845 NEXTPT= 115
NPRT= 0 NPUN= 0 SADDLE=.FALSE.
GA( 1)= 4.020407729E-06, 6.584246637E-06,-2.127011412E-08
GA( 4)=-6.026644564E-06,-4.261603081E-06, 9.589367245E-06
GA( 7)= 2.763896777E-06,-9.496596210E-07,-4.785224216E-07
GA( 10)= 9.390118357E-07, 1.541135515E-06, 7.578850301E-06
GA( 13)= 9.940024814E-07,-5.595139974E-07, 5.580129509E-07
GA( 16)= 6.025610843E-07, 9.387401058E-07, 2.753806266E-06
GA( 19)=-1.290609449E-05,-1.527966912E-06,-1.026388323E-05
GA( 22)= 6.843401571E-06, 2.005710392E-08, 3.068738260E-06
GA( 25)= 1.223777598E-06, 4.711154680E-06,-1.731302653E-06
GA( 28)= 1.212945002E-05, 4.628153919E-07, 2.815815007E-05
GA( 31)=-9.482823770E-06,-1.906222753E-06, 7.620364790E-06
GA( 34)= 1.100446165E-07, 1.793167060E-05, 5.580720162E-06
GA( 37)=-2.457512571E-06, 3.019110359E-07,-6.690930344E-07
GA( 40)=-1.202783090E-06,-1.944637314E-07,-3.719682389E-06
GA( 43)=-6.076181354E-07, 5.354336921E-06, 2.928913702E-06
GA( 46)= 2.908664397E-06,-1.232767229E-05,-3.968585465E-06
GA( 49)=-3.019554828E-06, 6.118838072E-06, 8.158494133E-07
GA( 52)= 2.646546313E-06,-3.015715042E-06,-2.892528349E-06
GA( 55)= 1.125483168E-06,-4.610701750E-06,-6.643243320E-06
GA( 58)= 4.152632489E-06,-1.045042634E-06,-2.116206288E-06
GA( 61)=-7.740804430E-06, 9.276475152E-06,-1.384825615E-06
GA( 64)= 3.732729327E-06, 2.541963253E-06,-3.203573513E-06
GA( 67)=-2.917982642E-06, 8.728605533E-07,-1.323988188E-06
GA( 70)= 2.424547516E-06,-1.521043313E-05,-6.440711039E-07
GA( 73)=-5.173689363E-06,-2.388357741E-07, 4.979343743E-07
GA( 76)=-2.057898548E-07, 4.983999863E-07, 5.160530023E-07
GA( 79)=-4.661457063E-06,-1.184958651E-06,-2.974711910E-06
GA( 82)= 1.206209013E-06,-1.602692467E-06, 1.186514923E-06
GA( 85)= 5.458827253E-06,-1.272983510E-06,-4.419702077E-06
GA( 88)= 2.139134803E-06,-1.671898705E-05,-3.668805661E-06
GA( 91)=-4.894687021E-06, 1.013350008E-05, 3.367358836E-06
GA( 94)=-1.551387562E-05,-8.055671216E-06,-2.619400762E-05
GA( 97)= 3.725537697E-06,-1.958536227E-06, 2.859483334E-06
GA(100)= 7.566164001E-06, 4.936152334E-06, 2.666774960E-06
GA(103)=-1.120009301E-06, 4.876082507E-07, 9.089938370E-07
GA(106)= 7.108715991E-06,-1.149246899E-05,-3.289068039E-06
GA(109)=-2.062691659E-06,-2.261762678E-06,-1.366050278E-06
GA(112)= 1.667214753E-06,-7.259096095E-07, 2.172375215E-07
GA(115)=-1.812444706E-06, 7.582360189E-06,-1.113548257E-06
GA(118)= 2.809560867E-06, 2.948474471E-06, 1.980878702E-06
GA(121)=-1.963757931E-06, 2.071155643E-06, 2.812528389E-06
GA(124)= 6.431157304E-06, 3.909236598E-06,-1.775536754E-06
GA(127)=-9.596460932E-07, 1.898642705E-06,-1.804684140E-06
$END
A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE
*********************************************
***** STARTING CONSTRAINED OPTIMIZATION *****
*** TO FIND THE NEXT REACTION PATH POINT ****
*********************************************
CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 115
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
S 16.0 0.9251208118 1.1123033287 1.1495348531
CL 17.0 1.5288473335 1.8933033054 3.2176461629
C 6.0 -0.0252292195 0.7365415314 -0.3843239909
O 8.0 1.8543542626 2.0430397055 0.5875266813
O 8.0 0.9659072570 -0.2063215092 1.6992214345
O 8.0 -0.6274883918 1.9585028473 1.6400052883
C 6.0 -1.4103739814 1.5037213848 2.7708348136
C 6.0 -1.7357808461 2.8145477065 3.5749464947
C 6.0 -3.2333721438 2.9769337678 3.9842153788
O 8.0 -3.5956596682 2.0606485348 5.0225569704
C 6.0 -3.4695389689 4.4469773599 4.3590087724
C 6.0 -2.6752021293 5.4113766654 3.9792034135
C 6.0 -1.4251481201 5.1985281769 3.1131026017
O 8.0 -1.3558492753 3.8352063719 2.6381405351
C 6.0 -0.1483046732 5.6129386204 3.8468642674
C 6.0 1.0299898729 4.9651617502 3.9690467737
N 7.0 1.8317626491 5.8127065248 4.7034737701
N 7.0 1.1274830625 6.9777793612 5.0147456753
N 7.0 -0.0714136069 6.8557796272 4.4972640712
C 6.0 3.2053294503 5.6265484195 5.1378907996
C 6.0 3.8415914474 6.6577454969 5.8236841691
C 6.0 5.1492189760 6.4902971464 6.2419975756
C 6.0 5.8239365268 5.3050246721 5.9786665424
C 6.0 5.1811455800 4.2855626989 5.2942253271
C 6.0 3.8711083399 4.4324113590 4.8684227939
H 1.0 -3.8596202105 2.7174986541 3.1236333766
H 1.0 -1.0867997112 2.8669473576 4.4698242947
H 1.0 -1.5316692294 5.8064819406 2.1999653187
H 1.0 -4.3596216319 4.6469302645 4.9724458567
H 1.0 -2.8488011616 6.4823771663 4.2694209766
H 1.0 1.3538976658 3.9527364124 3.6187241345
H 1.0 -3.0692140656 2.4044577336 5.8717239565
H 1.0 -0.8385564070 0.7995448382 3.3536774675
H 1.0 -2.3365965286 1.0160917241 2.3825282700
H 1.0 -0.6454352534 2.9900875114 1.8156791896
H 1.0 3.2844892287 7.5996848956 6.0256468832
H 1.0 5.6502204945 7.2948955271 6.7769973723
H 1.0 6.8413626061 5.1806218963 6.3054918800
H 1.0 5.7053914548 3.3410237280 5.0897987823
H 1.0 3.3701604069 3.6241439399 4.3331891001
H 1.0 0.6321298134 0.1643757193 -1.0454410113
H 1.0 -0.9146819826 0.1320424770 -0.1493641562
H 1.0 -0.3169707917 1.6478562300 -0.8799353173
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.28 , TOTAL = 58998.5 SECONDS ( 983.3 MIN)
WALL CLOCK TIME: STEP = 0.28 , TOTAL = 59001.8 SECONDS ( 983.4 MIN)
CPU UTILIZATION: STEP = 102.27%, TOTAL = 99.99%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.08 , TOTAL = 58998.6 SECONDS ( 983.3 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 59001.9 SECONDS ( 983.4 MIN)
CPU UTILIZATION: STEP = 103.51%, TOTAL = 99.99%
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
---------------START SECOND ORDER SCF---------------
1 0 0 -1949.656969437 -1949.656969437 0.016635653 0.009609708 52311376 19737062
2 1 0 -1949.657682071 -0.000712633 0.008260908 0.001361393 33075414 21307707
3 2 0 -1949.657740151 -0.000058081 0.001511760 0.000487608 29381525 21597344
4 3 0 -1949.657743974 -0.000003823 0.000551302 0.000099190 24657447 22012153
5 4 0 -1949.657744609 -0.000000635 0.000156714 0.000039119 22462119 22175674
6 5 0 -1949.657744620 -0.000000011 0.000057965 0.000021041 18616608 22479996
7 6 0 -1949.657744626 -0.000000005 0.000022055 0.000005580 15888398 22703000
8 7 0 -1949.657744617 0.000000009 0.000006503 0.000002208 13749458 22858836
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 77.6 SECONDS ( 9.7 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 17.1, LAST ITERATION= 5.6
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1949.6577446166 AFTER 8 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 77.80 , TOTAL = 59076.4 SECONDS ( 984.6 MIN)
WALL CLOCK TIME: STEP = 77.80 , TOTAL = 59079.7 SECONDS ( 984.7 MIN)
CPU UTILIZATION: STEP = 99.99%, TOTAL = 99.99%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 1.64 , TOTAL = 59078.1 SECONDS ( 984.6 MIN)
WALL CLOCK TIME: STEP = 1.64 , TOTAL = 59081.3 SECONDS ( 984.7 MIN)
CPU UTILIZATION: STEP = 100.15%, TOTAL = 99.99%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 501134 WORDS.
USING 1476654 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 18.42 , TOTAL = 59096.5 SECONDS ( 984.9 MIN)
WALL CLOCK TIME: STEP = 18.42 , TOTAL = 59099.8 SECONDS ( 985.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 99.99%
CURRENT OPTIMIZATION POINT :
ENERGY = -1949.6577446 HARTREE
MASS WEIGHTED TANGENT GRADIENT NORM = 0.0204090 HARTREE/BOHR-SQRT(AMU)
NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 149.183 DEGREES
AND CARTESIAN RMS DISPLACEMENT = 0.1812861 BOHR
......ENERGY IS GOING UP......
CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 115
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
S 16.0 0.9254035037 1.1128150302 1.1492927157
CL 17.0 1.5286093967 1.8932025381 3.2178607251
C 6.0 -0.0253868026 0.7361386869 -0.3837860771
O 8.0 1.8540393414 2.0426670917 0.5882907241
O 8.0 0.9660079119 -0.2062743963 1.6993504541
O 8.0 -0.6275730010 1.9583663208 1.6406784691
C 6.0 -1.4129802390 1.5036513926 2.7686003202
C 6.0 -1.7342185754 2.8147160423 3.5754332912
C 6.0 -3.2328652926 2.9782707237 3.9838805302
O 8.0 -3.5944477905 2.0598495320 5.0256514485
C 6.0 -3.4714817935 4.4467439690 4.3606619809
C 6.0 -2.6749545275 5.4150377008 3.9802678765
C 6.0 -1.4259447694 5.1985204449 3.1130613136
O 8.0 -1.3558055395 3.8350071417 2.6375193663
C 6.0 -0.1483273642 5.6137044358 3.8475172380
C 6.0 1.0309560298 4.9615848224 3.9679524728
N 7.0 1.8314778535 5.8136204426 4.7036463662
N 7.0 1.1278484800 6.9772579642 5.0148960416
N 7.0 -0.0715830607 6.8559176740 4.4963056210
C 6.0 3.2061214937 5.6264583385 5.1375618300
C 6.0 3.8395382446 6.6599252821 5.8239719223
C 6.0 5.1503396220 6.4915322439 6.2416810639
C 6.0 5.8234364388 5.3052425074 5.9788878623
C 6.0 5.1812903065 4.2821424222 5.2941566230
C 6.0 3.8700879688 4.4322264538 4.8686007884
H 1.0 -3.8601525927 2.7184011389 3.1250524442
H 1.0 -1.0987998880 2.8636763902 4.4635530881
H 1.0 -1.5279594620 5.8033189471 2.2023514028
H 1.0 -4.3450843586 4.6437964961 4.9574650067
H 1.0 -2.8430521489 6.4422025005 4.2585681036
H 1.0 1.3423286092 3.9787198171 3.6260411319
H 1.0 -3.0964274962 2.3977709691 5.8292624914
H 1.0 -0.8275905255 0.7940370102 3.3612695213
H 1.0 -2.3182442252 1.0279785576 2.3897098034
H 1.0 -0.6496775285 2.9918304043 1.8177172479
H 1.0 3.3041961632 7.5710793391 6.0161682334
H 1.0 5.6435090211 7.2881203342 6.7739545945
H 1.0 6.8457766833 5.1785629743 6.3064845372
H 1.0 5.7021919482 3.3636440683 5.0845080064
H 1.0 3.3774176281 3.6310397499 4.3363247778
H 1.0 0.6312485311 0.1684803893 -1.0399667994
H 1.0 -0.9007685914 0.1416396446 -0.1546469664
H 1.0 -0.3191270439 1.6477685780 -0.8827522319
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.23 , TOTAL = 59096.7 SECONDS ( 984.9 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 59100.0 SECONDS ( 985.0 MIN)
CPU UTILIZATION: STEP = 98.42%, TOTAL = 99.99%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.08 , TOTAL = 59096.8 SECONDS ( 984.9 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 59100.1 SECONDS ( 985.0 MIN)
CPU UTILIZATION: STEP = 102.57%, TOTAL = 99.99%
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
---------------START SECOND ORDER SCF---------------
1 0 0 -1949.666973187 -1949.666973187 0.012364452 0.008156683 52395112 19729274
2 1 0 -1949.667483578 -0.000510392 0.004753040 0.000936654 33625462 21268482
3 2 0 -1949.667515914 -0.000032335 0.000889150 0.000362321 29553688 21586073
4 3 0 -1949.667518351 -0.000002437 0.000324670 0.000072024 24697652 22018558
5 4 0 -1949.667518776 -0.000000425 0.000107995 0.000028750 22472560 22184863
6 5 0 -1949.667518863 -0.000000086 0.000057217 0.000013000 19200211 22441597
7 6 0 -1949.667518882 -0.000000019 0.000028486 0.000004531 16173276 22685170
8 7 0 -1949.667518886 -0.000000004 0.000006883 0.000001762 13771624 22849355
9 8 0 -1949.667518892 -0.000000005 0.000002445 0.000000885 11462182 23031713
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 82.8 SECONDS ( 9.2 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 17.2, LAST ITERATION= 4.7
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1949.6675188915 AFTER 9 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 83.03 , TOTAL = 59179.8 SECONDS ( 986.3 MIN)
WALL CLOCK TIME: STEP = 83.03 , TOTAL = 59183.1 SECONDS ( 986.4 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 99.99%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 1.64 , TOTAL = 59181.5 SECONDS ( 986.4 MIN)
WALL CLOCK TIME: STEP = 1.63 , TOTAL = 59184.7 SECONDS ( 986.4 MIN)
CPU UTILIZATION: STEP = 100.35%, TOTAL = 99.99%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 501134 WORDS.
USING 1476654 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 18.45 , TOTAL = 59199.9 SECONDS ( 986.7 MIN)
WALL CLOCK TIME: STEP = 18.45 , TOTAL = 59203.2 SECONDS ( 986.7 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 99.99%
ANGLE TO PREVIOUS OPTIMIZATION POINT IS 149.183
LINEAR INTERPOLATION GIVES ANGLE 37.872
INTERPOLATION TOO FAR FROM END POINTS. ACUT = 5.000
SKIPPING INTERPOLATION THIS STEP
CURRENT OPTIMIZATION POINT :
ENERGY = -1949.6675189 HARTREE
MASS WEIGHTED TANGENT GRADIENT NORM = 0.0284465 HARTREE/BOHR-SQRT(AMU)
NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 18.413 DEGREES
AND CARTESIAN RMS DISPLACEMENT = 0.0301501 BOHR
CONSTRAINED OPTIMIZATION POINT 3 FOR PATH POINT 115
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
S 16.0 0.9253087705 1.1127853873 1.1493431033
CL 17.0 1.5286418897 1.8931461624 3.2178494424
C 6.0 -0.0251554755 0.7361662682 -0.3840093352
O 8.0 1.8541471920 2.0428086777 0.5883107278
O 8.0 0.9659651445 -0.2064690343 1.6993602744
O 8.0 -0.6275996854 1.9584661153 1.6405608159
C 6.0 -1.4128752090 1.5035609340 2.7688038626
C 6.0 -1.7343569029 2.8146630524 3.5754595308
C 6.0 -3.2328874331 2.9782564209 3.9840028268
O 8.0 -3.5943813077 2.0605113641 5.0262329032
C 6.0 -3.4713507015 4.4468222330 4.3605918132
C 6.0 -2.6750847201 5.4149378393 3.9802558976
C 6.0 -1.4256915499 5.1984732216 3.1130150546
O 8.0 -1.3558165939 3.8350300168 2.6375098970
C 6.0 -0.1482444149 5.6138531882 3.8475816452
C 6.0 1.0308592720 4.9621350306 3.9681184816
N 7.0 1.8313861119 5.8135606665 4.7036133977
N 7.0 1.1277865020 6.9771722460 5.0148926155
N 7.0 -0.0714022741 6.8556299438 4.4962269466
C 6.0 3.2061104766 5.6263619563 5.1376544912
C 6.0 3.8398847718 6.6597252606 5.8238769657
C 6.0 5.1501324440 6.4912440051 6.2415936675
C 6.0 5.8232404925 5.3052790936 5.9788924283
C 6.0 5.1814202913 4.2825639965 5.2942000797
C 6.0 3.8700517718 4.4324848560 4.8686661333
H 1.0 -3.8602679360 2.7188768050 3.1253120621
H 1.0 -1.0979221366 2.8638786307 4.4638957236
H 1.0 -1.5287409184 5.8032861786 2.2020339477
H 1.0 -4.3470389757 4.6444662585 4.9583673101
H 1.0 -2.8436980664 6.4434093380 4.2584846429
H 1.0 1.3431193209 3.9774003606 3.6252057509
H 1.0 -3.0961993896 2.3873377533 5.8186469676
H 1.0 -0.8288324891 0.7947603883 3.3606544732
H 1.0 -2.3190696512 1.0272601527 2.3896968518
H 1.0 -0.6491434198 2.9913496454 1.8176940133
H 1.0 3.3028652227 7.5718861910 6.0164936648
H 1.0 5.6442982489 7.2888068323 6.7744613373
H 1.0 6.8450120889 5.1791056230 6.3060259049
H 1.0 5.7024952471 3.3617194030 5.0840330855
H 1.0 3.3768237755 3.6311279487 4.3360509405
H 1.0 0.6303793473 0.1686845063 -1.0393183781
H 1.0 -0.9000339304 0.1401475085 -0.1539561419
H 1.0 -0.3195161802 1.6483471841 -0.8830402420
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.23 , TOTAL = 59200.2 SECONDS ( 986.7 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 59203.4 SECONDS ( 986.7 MIN)
CPU UTILIZATION: STEP = 97.94%, TOTAL = 99.99%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.08 , TOTAL = 59200.2 SECONDS ( 986.7 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 59203.5 SECONDS ( 986.7 MIN)
CPU UTILIZATION: STEP = 102.64%, TOTAL = 99.99%
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
---------------START SECOND ORDER SCF---------------
1 0 0 -1949.668008260 -1949.668008260 0.004309840 0.001721509 52396096 19729622
2 1 0 -1949.668041633 -0.000033373 0.002504947 0.000265570 25754176 21893237
3 2 0 -1949.668046222 -0.000004589 0.000470384 0.000131298 22873230 22111010
4 3 0 -1949.668046505 -0.000000284 0.000134359 0.000027581 18954153 22449064
5 4 0 -1949.668046533 -0.000000028 0.000034499 0.000007595 16961480 22610506
6 5 0 -1949.668046505 0.000000028 0.000008280 0.000002872 13843033 22850604
7 6 0 -1949.668046503 0.000000001 0.000003804 0.000001244 16953277 22609853
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 62.5 SECONDS ( 8.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 17.2, LAST ITERATION= 6.8
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1949.6680465033 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 62.72 , TOTAL = 59263.0 SECONDS ( 987.7 MIN)
WALL CLOCK TIME: STEP = 62.73 , TOTAL = 59266.2 SECONDS ( 987.8 MIN)
CPU UTILIZATION: STEP = 99.99%, TOTAL = 99.99%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 1.64 , TOTAL = 59264.6 SECONDS ( 987.7 MIN)
WALL CLOCK TIME: STEP = 1.63 , TOTAL = 59267.9 SECONDS ( 987.8 MIN)
CPU UTILIZATION: STEP = 100.48%, TOTAL = 99.99%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 501134 WORDS.
USING 1476654 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 18.45 , TOTAL = 59283.0 SECONDS ( 988.1 MIN)
WALL CLOCK TIME: STEP = 18.46 , TOTAL = 59286.3 SECONDS ( 988.1 MIN)
CPU UTILIZATION: STEP = 99.97%, TOTAL = 99.99%
ANGLE TO PREVIOUS OPTIMIZATION POINT IS 18.413
LINEAR INTERPOLATION GIVES ANGLE 33.245
INTERPOLATION TOO FAR FROM END POINTS. ACUT = 5.000
SKIPPING INTERPOLATION THIS STEP
CURRENT OPTIMIZATION POINT :
ENERGY = -1949.6680465 HARTREE
MASS WEIGHTED TANGENT GRADIENT NORM = 0.0133366 HARTREE/BOHR-SQRT(AMU)
NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 20.020 DEGREES
AND CARTESIAN RMS DISPLACEMENT = 0.0321636 BOHR
CONSTRAINED OPTIMIZATION POINT 4 FOR PATH POINT 115
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
S 16.0 0.9252665482 1.1126352454 1.1494072856
CL 17.0 1.5286568733 1.8931643970 3.2179007084
C 6.0 -0.0251275339 0.7359692819 -0.3842713372
O 8.0 1.8542723000 2.0430082424 0.5881356210
O 8.0 0.9660014766 -0.2065303461 1.6993379994
O 8.0 -0.6274885221 1.9585337951 1.6404035020
C 6.0 -1.4126883923 1.5034475088 2.7691033565
C 6.0 -1.7344361975 2.8146174085 3.5755851977
C 6.0 -3.2330867391 2.9778897966 3.9838640777
O 8.0 -3.5934929684 2.0606773445 5.0265624226
C 6.0 -3.4713588599 4.4466968314 4.3602130579
C 6.0 -2.6751585167 5.4147341486 3.9801310089
C 6.0 -1.4254996596 5.1985572692 3.1129442256
O 8.0 -1.3558809781 3.8351508698 2.6376371464
C 6.0 -0.1483167401 5.6139271922 3.8474351993
C 6.0 1.0306615442 4.9628732337 3.9682961611
N 7.0 1.8312804720 5.8136347980 4.7037413721
N 7.0 1.1278477563 6.9772344223 5.0145620502
N 7.0 -0.0712664284 6.8551007964 4.4964108656
C 6.0 3.2060722998 5.6263720173 5.1376790887
C 6.0 3.8401036367 6.6595272155 5.8237495222
C 6.0 5.1498608630 6.4908553504 6.2416886568
C 6.0 5.8233572501 5.3052730054 5.9786643224
C 6.0 5.1816694707 4.2829723776 5.2941312027
C 6.0 3.8702121843 4.4325272189 4.8684968075
H 1.0 -3.8598448772 2.7185170845 3.1246800510
H 1.0 -1.0970692982 2.8644195995 4.4634850828
H 1.0 -1.5291495960 5.8030202186 2.2024462856
H 1.0 -4.3479579309 4.6444044384 4.9616400493
H 1.0 -2.8441750168 6.4455028514 4.2605943877
H 1.0 1.3434103733 3.9753341244 3.6259458283
H 1.0 -3.1089905719 2.3904939175 5.8144934225
H 1.0 -0.8300980523 0.7953218735 3.3602065051
H 1.0 -2.3198033096 1.0268262659 2.3888483559
H 1.0 -0.6480123979 2.9910585473 1.8175687206
H 1.0 3.3001916496 7.5740969673 6.0186160604
H 1.0 5.6455390256 7.2898978083 6.7743632017
H 1.0 6.8449537800 5.1791619927 6.3061401069
H 1.0 5.7015129005 3.3581138924 5.0871332967
H 1.0 3.3764790850 3.6308715262 4.3372090065
H 1.0 0.6276405541 0.1686750114 -1.0391208253
H 1.0 -0.9006844604 0.1400367490 -0.1530833671
H 1.0 -0.3197843476 1.6512891375 -0.8837762715
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.25 , TOTAL = 59283.3 SECONDS ( 988.1 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 59286.6 SECONDS ( 988.1 MIN)
CPU UTILIZATION: STEP = 105.17%, TOTAL = 99.99%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.06 , TOTAL = 59283.4 SECONDS ( 988.1 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 59286.6 SECONDS ( 988.1 MIN)
CPU UTILIZATION: STEP = 82.60%, TOTAL = 99.99%
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
---------------START SECOND ORDER SCF---------------
1 0 0 -1949.668154163 -1949.668154163 0.005371321 0.001405968 52390240 19730195
2 1 0 -1949.668190842 -0.000036679 0.003438869 0.000297537 26952333 21801078
3 2 0 -1949.668196785 -0.000005943 0.000530693 0.000108416 24245010 22004385
4 3 0 -1949.668197052 -0.000000266 0.000138101 0.000031993 19686218 22386907
5 4 0 -1949.668197061 -0.000000009 0.000025312 0.000009044 17630883 22549235
6 5 0 -1949.668197057 0.000000004 0.000009487 0.000003589 14145260 22823480
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 57.3 SECONDS ( 9.5 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 17.2, LAST ITERATION= 5.8
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1949.6681970572 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 57.45 , TOTAL = 59340.8 SECONDS ( 989.0 MIN)
WALL CLOCK TIME: STEP = 57.44 , TOTAL = 59344.1 SECONDS ( 989.1 MIN)
CPU UTILIZATION: STEP = 100.02%, TOTAL = 99.99%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 1.64 , TOTAL = 59342.5 SECONDS ( 989.0 MIN)
WALL CLOCK TIME: STEP = 1.64 , TOTAL = 59345.7 SECONDS ( 989.1 MIN)
CPU UTILIZATION: STEP = 100.13%, TOTAL = 99.99%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 501134 WORDS.
USING 1476654 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 18.44 , TOTAL = 59360.9 SECONDS ( 989.3 MIN)
WALL CLOCK TIME: STEP = 18.44 , TOTAL = 59364.2 SECONDS ( 989.4 MIN)
CPU UTILIZATION: STEP = 99.97%, TOTAL = 99.99%
ANGLE TO PREVIOUS OPTIMIZATION POINT IS 20.020
LINEAR INTERPOLATION GIVES ANGLE 19.263
CURRENT OPTIMIZATION POINT :
ENERGY = -1949.6681971 HARTREE
MASS WEIGHTED TANGENT GRADIENT NORM = 0.0008976 HARTREE/BOHR-SQRT(AMU)
NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 9.228 DEGREES
AND CARTESIAN RMS DISPLACEMENT = 0.0129555 BOHR
CONSTRAINED OPTIMIZATION POINT 5 FOR PATH POINT 115
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
S 16.0 0.9251827057 1.1124169788 1.1493088455
CL 17.0 1.5288303213 1.8932391244 3.2176221021
C 6.0 -0.0254728185 0.7356161311 -0.3842321343
O 8.0 1.8540943231 2.0427605071 0.5878039415
O 8.0 0.9660000207 -0.2066213240 1.6993854718
O 8.0 -0.6275060215 1.9584601103 1.6404126956
C 6.0 -1.4126278853 1.5034067570 2.7691896489
C 6.0 -1.7343410584 2.8146422470 3.5756267341
C 6.0 -3.2330074633 2.9779584189 3.9838944719
O 8.0 -3.5938951460 2.0610541438 5.0266506225
C 6.0 -3.4712374752 4.4468206627 4.3601982099
C 6.0 -2.6750960410 5.4149123775 3.9799377014
C 6.0 -1.4254256791 5.1986236139 3.1128358682
O 8.0 -1.3558134145 3.8351642101 2.6376308362
C 6.0 -0.1483326000 5.6139891382 3.8474290150
C 6.0 1.0307158863 4.9630340500 3.9681871692
N 7.0 1.8312923810 5.8137719205 4.7037999627
N 7.0 1.1277200341 6.9771912706 5.0147870690
N 7.0 -0.0713687866 6.8548943583 4.4966147371
C 6.0 3.2061106639 5.6264908650 5.1377572648
C 6.0 3.8399557659 6.6595345612 5.8240278056
C 6.0 5.1497371171 6.4908833047 6.2420251196
C 6.0 5.8233967894 5.3054628122 5.9787643354
C 6.0 5.1817727595 4.2830718335 5.2941802650
C 6.0 3.8703207938 4.4326612550 4.8685158043
H 1.0 -3.8598943014 2.7186048745 3.1247926679
H 1.0 -1.0970954464 2.8645050742 4.4632861178
H 1.0 -1.5286785813 5.8028443787 2.2024017092
H 1.0 -4.3473499850 4.6443416284 4.9622250120
H 1.0 -2.8439555485 6.4451421450 4.2607367361
H 1.0 1.3432762990 3.9757419174 3.6259204640
H 1.0 -3.1036578918 2.3865587344 5.8130928905
H 1.0 -0.8298583042 0.7953016464 3.3603882317
H 1.0 -2.3195075262 1.0269145206 2.3890653454
H 1.0 -0.6478918854 2.9910067332 1.8176508307
H 1.0 3.3000636995 7.5738451332 6.0191554226
H 1.0 5.6452960199 7.2898680370 6.7747903267
H 1.0 6.8450907620 5.1793389104 6.3063690297
H 1.0 5.7015494629 3.3584105380 5.0873507260
H 1.0 3.3767484647 3.6310873698 4.3374315174
H 1.0 0.6266928535 0.1680090449 -1.0390422091
H 1.0 -0.9010326176 0.1401927317 -0.1526780748
H 1.0 -0.3199596891 1.6512387406 -0.8839276469
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.23 , TOTAL = 59361.1 SECONDS ( 989.4 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 59364.4 SECONDS ( 989.4 MIN)
CPU UTILIZATION: STEP = 98.44%, TOTAL = 99.99%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.08 , TOTAL = 59361.2 SECONDS ( 989.4 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 59364.5 SECONDS ( 989.4 MIN)
CPU UTILIZATION: STEP = 103.26%, TOTAL = 99.99%
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
---------------START SECOND ORDER SCF---------------
1 0 0 -1949.668187284 -1949.668187284 0.002937207 0.000830538 52391138 19730057
2 1 0 -1949.668196405 -0.000009121 0.002163825 0.000182242 22414814 22195876
3 2 0 -1949.668198422 -0.000002017 0.000201515 0.000067678 20324401 22348420
4 3 0 -1949.668198472 -0.000000050 0.000032611 0.000019174 16159460 22675471
5 4 0 -1949.668198483 -0.000000011 0.000015011 0.000005945 14883131 22778338
6 5 0 -1949.668198493 -0.000000010 0.000002067 0.000000994 11389233 23032801
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 51.0 SECONDS ( 8.5 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 17.1, LAST ITERATION= 4.7
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1949.6681984928 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 51.19 , TOTAL = 59412.4 SECONDS ( 990.2 MIN)
WALL CLOCK TIME: STEP = 51.19 , TOTAL = 59415.7 SECONDS ( 990.3 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 99.99%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 1.64 , TOTAL = 59414.0 SECONDS ( 990.2 MIN)
WALL CLOCK TIME: STEP = 1.64 , TOTAL = 59417.3 SECONDS ( 990.3 MIN)
CPU UTILIZATION: STEP = 100.09%, TOTAL = 99.99%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 501134 WORDS.
USING 1476654 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 18.44 , TOTAL = 59432.5 SECONDS ( 990.5 MIN)
WALL CLOCK TIME: STEP = 18.45 , TOTAL = 59435.7 SECONDS ( 990.6 MIN)
CPU UTILIZATION: STEP = 99.94%, TOTAL = 99.99%
ANGLE TO PREVIOUS OPTIMIZATION POINT IS 9.228
LINEAR INTERPOLATION GIVES ANGLE 9.651
CURRENT OPTIMIZATION POINT :
ENERGY = -1949.6681985 HARTREE
MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000790 HARTREE/BOHR-SQRT(AMU)
NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 1.709 DEGREES
AND CARTESIAN RMS DISPLACEMENT = 0.0014254 BOHR
CONSTRAINED OPTIMIZATION POINT 6 FOR PATH POINT 115
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
S 16.0 0.9251278657 1.1123924826 1.1492733708
CL 17.0 1.5288857628 1.8933324461 3.2175212782
C 6.0 -0.0255708719 0.7354878709 -0.3841992656
O 8.0 1.8540112972 2.0426922095 0.5876769780
O 8.0 0.9659661550 -0.2066033238 1.6994424097
O 8.0 -0.6275184321 1.9584405713 1.6404201102
C 6.0 -1.4125890762 1.5033967469 2.7692268598
C 6.0 -1.7343066918 2.8146438606 3.5756378136
C 6.0 -3.2329820828 2.9779609931 3.9838846811
O 8.0 -3.5938514155 2.0610786526 5.0266811580
C 6.0 -3.4712480368 4.4468303326 4.3601188971
C 6.0 -2.6750995234 5.4149126614 3.9798541315
C 6.0 -1.4253871005 5.1986104183 3.1128191625
O 8.0 -1.3557695941 3.8351473642 2.6376292877
C 6.0 -0.1483190799 5.6139737731 3.8474659077
C 6.0 1.0307330665 4.9630289658 3.9682218404
N 7.0 1.8312941134 5.8137599135 4.7038507796
N 7.0 1.1277192442 6.9771634052 5.0148423572
N 7.0 -0.0713701474 6.8548773824 4.4966551134
C 6.0 3.2061144485 5.6264994244 5.1378010180
C 6.0 3.8399489489 6.6595416247 5.8240635946
C 6.0 5.1497216043 6.4909023654 6.2420874509
C 6.0 5.8233823348 5.3054857451 5.9788384633
C 6.0 5.1817850155 4.2831003099 5.2942122463
C 6.0 3.8703332057 4.4326802829 4.8685533022
H 1.0 -3.8598612787 2.7185573322 3.1247980338
H 1.0 -1.0970826504 2.8645167453 4.4633203459
H 1.0 -1.5285696465 5.8028200624 2.2023724071
H 1.0 -4.3474326430 4.6443733252 4.9621032642
H 1.0 -2.8440040677 6.4452206940 4.2606125049
H 1.0 1.3433167321 3.9757176875 3.6258912188
H 1.0 -3.1036049798 2.3867784491 5.8132287679
H 1.0 -0.8297909342 0.7953311473 3.3604070942
H 1.0 -2.3194919473 1.0268612521 2.3891352616
H 1.0 -0.6478992137 2.9909890750 1.8176481349
H 1.0 3.3000376025 7.5739160510 6.0191538011
H 1.0 5.6452662284 7.2898968637 6.7748792332
H 1.0 6.8450740648 5.1793539851 6.3064486087
H 1.0 5.7016373120 3.3584609596 5.0872753563
H 1.0 3.3767814626 3.6311113875 4.3374291867
H 1.0 0.6266090439 0.1678910180 -1.0389945890
H 1.0 -0.9011030008 0.1400171007 -0.1525935391
H 1.0 -0.3201262616 1.6510816569 -0.8839466155
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.23 , TOTAL = 59432.7 SECONDS ( 990.5 MIN)
WALL CLOCK TIME: STEP = 0.24 , TOTAL = 59436.0 SECONDS ( 990.6 MIN)
CPU UTILIZATION: STEP = 98.34%, TOTAL = 99.99%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.08 , TOTAL = 59432.8 SECONDS ( 990.5 MIN)
WALL CLOCK TIME: STEP = 0.08 , TOTAL = 59436.1 SECONDS ( 990.6 MIN)
CPU UTILIZATION: STEP = 102.36%, TOTAL = 99.99%
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
---------------START SECOND ORDER SCF---------------
1 0 0 -1949.668198465 -1949.668198465 0.000082012 0.000041380 52391048 19730060
2 1 0 -1949.668198472 -0.000000007 0.000044942 0.000008851 17154579 22631355
3 2 0 -1949.668198463 0.000000009 0.000006595 0.000001547 14745990 22811600
4 3 0 -1949.668198469 -0.000000006 0.000003328 0.000000644 10379852 23139216
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 34.0 SECONDS ( 8.5 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 17.2, LAST ITERATION= 4.2
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1949.6681984691 AFTER 4 ITERATIONS
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 34.13 , TOTAL = 59466.9 SECONDS ( 991.1 MIN)
WALL CLOCK TIME: STEP = 34.13 , TOTAL = 59470.2 SECONDS ( 991.2 MIN)
CPU UTILIZATION: STEP = 99.98%, TOTAL = 99.99%
..... END OF 1-ELECTRON GRADIENT ......
CPU TIME: STEP = 1.64 , TOTAL = 59468.5 SECONDS ( 991.1 MIN)
WALL CLOCK TIME: STEP = 1.63 , TOTAL = 59471.8 SECONDS ( 991.2 MIN)
CPU UTILIZATION: STEP = 100.60%, TOTAL = 99.99%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 501134 WORDS.
USING 1476654 WORDS OF MEMORY.
...... END OF 2-ELECTRON GRADIENT ......
CPU TIME: STEP = 18.44 , TOTAL = 59487.0 SECONDS ( 991.4 MIN)
WALL CLOCK TIME: STEP = 18.45 , TOTAL = 59490.3 SECONDS ( 991.5 MIN)
CPU UTILIZATION: STEP = 99.95%, TOTAL = 99.99%
ANGLE TO PREVIOUS OPTIMIZATION POINT IS 1.709
LINEAR INTERPOLATION GIVES ANGLE 1.469
CURRENT OPTIMIZATION POINT :
ENERGY = -1949.6681985 HARTREE
MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000196 HARTREE/BOHR-SQRT(AMU)
Dear Firefly Users,
I have performed a irc calculation, but it was stopped with this message:
NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.361 DEGREES
AND CARTESIAN RMS DISPLACEMENT = 0.0003477 BOHR
*******************************************
***** END OF CONSTRAINED OPTIMIZATION *****
*******************************************
ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 167.554
ENERGY WAS LOWERED BY 0.0104538525 HARTREE DURING OPTIMIZATION
CURRENT ENERGY= -1949.6681984691, IS HIGHER THAN THE
LAST ENERGY= -1949.6681984852
YOU ARE NO LONGER ON A STEEPEST DESCENT PATH!
YOU MAY JUST HAVE PASSED THROUGH A MINIMUM
CPU TIME: STEP = 0.02 , TOTAL = 59487.0 SECONDS ( 991.4 MIN)
WALL CLOCK TIME: STEP = 0.02 , TOTAL = 59490.3 SECONDS ( 991.5 MIN)
CPU UTILIZATION: STEP = 99.24%, TOTAL = 99.99%
1536001 WORDS OF DYNAMIC MEMORY USED
WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!
PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES!
EXECUTION OF PC GAMESS TERMINATED ABNORMALLY AT 3:44:11 LT 24-JUN-2011
! File created by MacMolPlt 7.2.1
$CONTRL SCFTYP=RHF RUNTYP=IRC EXETYP=RUN MAXIT=200
MULT=1 $END
$SYSTEM TIMLIM=3153600000 MEMORY=100000000 $END
$BASIS GBASIS=STO NGAUSS=3 NDFUNC=1 NPFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF=.TRUE. $END
$irc saddle=.t. tsengy=.t. forwrd=.f. npoint=1000 stride=0.2
opttol=0.00001 $end
$DATA
Title
C1
S 16.0 0.91876 1.23290 1.13138
Cl 17.0 1.46394 1.92151 3.47426
C 6.0 0.10112 0.92711 -0.47948
O 8.0 1.85795 2.23816 0.77780
O 8.0 0.98658 -0.08090 1.66824
O 8.0 -0.59371 1.99355 1.63711
C 6.0 -1.37748 1.47358 2.74325
C 6.0 -1.72615 2.76234 3.57325
C 6.0 -3.21505 2.90251 4.01826
O 8.0 -3.54244 1.97038 5.05775
C 6.0 -3.45117 4.36662 4.41877
C 6.0 -2.67920 5.34911 4.02410
C 6.0 -1.45830 5.16801 3.10822
O 8.0 -1.39827 3.80063 2.63170
C 6.0 -0.15546 5.59637 3.78337
C 6.0 0.98158 4.89295 3.99130
N 7.0 1.82694 5.78576 4.61758
N 7.0 1.19378 7.01997 4.77828
N 7.0 -0.01001 6.90290 4.27110
C 6.0 3.18930 5.56996 5.07570
C 6.0 3.87817 6.62790 5.66337
C 6.0 5.17689 6.42928 6.10248
C 6.0 5.78400 5.18918 5.95737
C 6.0 5.08714 4.14244 5.37004
C 6.0 3.78601 4.32035 4.92416
H 1.0 -3.86084 2.64898 3.17133
H 1.0 -1.05850 2.82054 4.43752
H 1.0 -1.61392 5.76819 2.20265
H 1.0 -4.30625 4.54819 5.05515
H 1.0 -2.85130 6.37326 4.32526
H 1.0 1.24098 3.83463 3.76911
H 1.0 -3.02492 2.28215 5.83241
H 1.0 -0.76998 0.77616 3.32247
H 1.0 -2.26764 0.98830 2.33514
H 1.0 -0.67862 3.05357 1.86277
H 1.0 3.38919 7.58477 5.76713
H 1.0 5.71548 7.24724 6.55909
H 1.0 6.79712 5.03940 6.30110
H 1.0 5.55627 3.17565 5.25548
H 1.0 3.24589 3.50001 4.46749
H 1.0 0.81776 0.42571 -1.12103
H 1.0 -0.76580 0.29067 -0.34299
H 1.0 -0.19103 1.86700 -0.93397
$END
$HESS
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$END
Thank you
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