Gaussian 16 28-Jun-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 9 9 19 19 179 (5D, 7F) def2TZVP 15 15 CS[SG(C3H4O2)] CS[SG(C3H4O2)] RM062X def2TZVP FOpt #p m062x def2tzvp opt freq 68.0309 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0O0O0H0H0H0H0/rB:;;;;;;;;/rC:.1202,-1.1628,0;1.2232,-.4748,0;-1.2388,-.4384,0;1.1738,.9643,0;-1.2798,.7809,0;.2587,1.2532,0;.1569,-2.2418,0;2.1761,-.9825,0;-2.1551,-1.0096,0; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/kozuch/MA_Cs_tz/MA_Cs_tz.log chk=MA_Cs_tz nproc=32 mem=100gb #p m062x def2tzvp opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 1 2 3 4 5 6 7 8 9 12 12 12 16 16 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 2 3 3 4 2 3 7 4 8 5 9 6 1.3 1.54 1.0796 1.44 1.0797 1.22 1.0797 0.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 2 2 3 1 1 4 1 1 5 2 1 1 1 2 2 2 3 3 3 4 3 7 7 4 8 8 5 9 9 6 119.9876 120.002 120.0105 119.9873 120.0 120.0127 119.9875 120.001 120.0115 109.4833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3 3 7 7 2 2 7 7 1 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 8 4 8 5 9 5 9 6 6 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 145 59 A' A" 125 54 A' A" 287 204 164.1588494346 9 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 2556 NPrTT= 7872 LenC2= 2539 LenP2D= 6621. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 179 RedAO= T EigKep= 1.31D-04 NBF= 125 54 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 125 54 Berny optimization. local minimum Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00237 0.01163 0.01821 0.02741 0.03412 0.12212 0.16064 0.16114 0.18723 0.21589 0.23491 0.27880 0.35398 0.36090 0.36133 0.37694 0.52472 0.58249 0.80210 0.88901 -6.79213178e-08 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.56026 2.72122 2.03769 2.48271 2.05062 2.31817 2.08048 1.87431 2.08290 2.09848 2.10180 2.17240 2.13293 1.97785 2.15667 2.04986 2.07665 1.86455 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -0.00006 0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00009 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00009 0.00007 -0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00015 -0.00007 -0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00016 0.00002 0.00002 -0.00001 -0.00006 0.00001 0.00021 0.00010 -0.00006 -0.00004 -0.00012 0.00014 -0.00002 -0.00004 -0.00007 0.00011 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00028 0.00000 0.00005 0.00000 -0.00006 0.00002 0.00011 0.00017 -0.00010 -0.00007 -0.00011 0.00011 0.00000 0.00011 -0.00014 0.00003 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.56012 2.72150 2.03769 2.48276 2.05062 2.31811 2.08051 1.87442 2.08306 2.09839 2.10173 2.17230 2.13304 1.97785 2.15678 2.04973 2.07668 1.86467 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000034 0.000574 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.860343e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 2 3 3 4 2 3 7 4 8 5 9 6 1.3548 1.44 1.0783 1.3138 1.0851 1.2267 1.1009 0.9918 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 2 2 3 1 1 4 1 1 5 2 1 1 1 2 2 2 3 3 3 4 3 7 7 4 8 8 5 9 9 6 119.3413 120.2343 120.4244 124.4696 122.2077 113.3227 123.5683 117.4486 118.9831 106.8311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 3 3 7 7 2 2 7 7 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 8 4 8 5 9 5 9 6 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0O0O0H0H0H0H0/rB:;;;;;;;;/rC:.1202,-1.1628,0;1.2232,-.4748,0;-1.2388,-.4384,0;1.1738,.9643,0;-1.2798,.7809,0;.2587,1.2532,0;.1569,-2.2418,0;2.1761,-.9825,0;-2.1551,-1.0096,0; 0.000000 1.299998 0.000000 1.540000 2.462283 0.000000 2.373785 1.439996 2.790774 0.000000 2.395428 2.800379 1.219997 2.460513 0.000000 2.419950 1.978947 2.259201 0.959616 1.609408 0.000000 1.079630 2.063782 2.280429 3.363538 3.346808 3.496468 0.000000 2.063825 1.079705 3.457992 2.189685 3.879850 2.945280 2.379698 0.000000 2.280413 3.420356 1.079738 3.870143 1.992978 3.308560 2.619872 4.331279 0.000000 C3H4O2 CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0O0O0H0H0H0H0/rB:;;;;;;;;/rC:0,1.1298,0;-1.1671,.5571,0;1.2786,.2714,0;-1.2638,-.8796,0;1.1958,-.9458,0;-.3827,-1.2597,0;.0728,2.207,0;-2.0636,1.1588,0;2.248,.7468,0; 9.2707773 5.3576886 3.3954304 -19.64971 -19.64067 -10.65601 -10.62622 -10.55161 -1.20302 -1.14578 -0.89664 -0.74832 -0.68845 -0.60546 -0.55621 -0.54076 -0.52265 -0.50468 -0.44808 -0.44128 -0.35227 -0.32753 -0.03330 0.08164 0.09341 0.09977 0.11820 0.12820 0.16138 0.19756 0.22077 0.22668 0.25913 0.27527 0.28209 0.32455 0.33725 0.34157 0.36595 0.40849 0.42568 0.44477 0.46362 0.47249 0.48208 0.49007 0.53772 0.58810 0.59260 0.59482 0.60257 0.62167 0.68721 0.71304 0.74254 0.74608 0.82058 0.84119 0.88411 0.90499 0.91367 0.96507 1.00762 1.05801 1.06564 1.15796 1.16224 1.20587 1.25768 1.28117 1.33496 1.37544 1.42300 1.42418 1.47096 1.51615 1.55441 1.57679 1.64487 1.64966 1.66904 1.67555 1.73632 1.77507 1.79141 1.85003 1.87296 1.94427 1.95193 2.00439 2.00803 2.09656 2.12416 2.17236 2.21787 2.25397 2.27775 2.30166 2.31176 2.37150 2.45748 2.49155 2.52397 2.59317 2.60393 2.61596 2.67483 2.69916 2.72227 2.73414 2.76373 2.78422 2.80026 2.81248 2.87405 2.90476 2.93441 2.98268 3.01014 3.04081 3.05955 3.08878 3.11403 3.13237 3.13969 3.14732 3.20593 3.21744 3.32224 3.34887 3.37269 3.38836 3.42411 3.50708 3.58500 3.59415 3.64776 3.72226 3.79628 3.86617 3.95393 4.00654 4.01349 4.12585 4.24866 4.32944 4.33570 4.46447 4.51414 4.61524 4.70892 4.77532 4.92991 5.16774 5.24686 5.25091 5.42054 5.44753 5.51687 5.61588 5.62669 5.79671 5.98086 5.99638 6.21336 6.31978 6.32506 6.34861 6.42483 6.66437 6.66851 6.74452 6.75271 6.95809 6.96560 7.11036 7.21522 22.15536 22.74616 22.94062 43.86779 43.91477 1-A'. 0.7123 3.1478 0.0000 3.2274 -28.1622 -28.3733 -30.4712 -0.4289 0.0000 0.0000 0.8400 0.6290 -1.4690 -0.4289 0.0000 0.0000 2.7528 -2.6929 0.0000 -1.7833 11.0118 0.0000 1.1542 -3.7068 0.0000 0.0000 -240.6488 -154.4787 -30.3408 -0.1948 0.0000 4.5563 0.0000 0.0000 0.0000 -74.3342 -48.8443 -35.7947 0.0000 0.0000 1.5388 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0O0O0H0H0H0H0/rB:;;;;;;;;/rC:.0527,-1.1407,0;1.2004,-.4207,0;-1.2121,-.4523,0;1.2546,.892,0;-1.3193,.7697,0;.318,1.2181,0;.0878,-2.2184,0;2.1782,-.8911,0;-2.1249,-1.0679,0; 0.000000 1.354829 0.000000 1.440006 2.412710 0.000000 2.361446 1.313793 2.809295 0.000000 2.352011 2.786714 1.226723 2.576844 0.000000 2.373699 1.861294 2.265316 0.991842 1.697563 0.000000 1.078301 2.114129 2.192940 3.322047 3.302862 3.444253 0.000000 2.140157 1.085139 3.418652 2.008092 3.871834 2.812396 2.476198 0.000000 2.178820 3.387678 1.100945 3.906720 2.006428 3.345678 2.493988 4.306787 0.000000 C3H4O2 CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0O0O0H0H0H0H0/rB:;;;;;;;;/rC:0,1.0957,0;-1.178,.4264,0;1.2336,.3529,0;-1.2894,-.8826,0;1.2874,-.8726,0;-.3678,-1.2493,0;.0119,2.174,0;-2.1344,.939,0;2.1724,.9281,0; 9.9657416 5.1834213 3.4098674 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 9 MxSgA2= 9. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 2556 NPrTT= 7872 LenC2= 2539 LenP2D= 6632. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 179 RedAO= T EigKep= 1.67D-04 NBF= 125 54 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 125 54 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 9 MxSgA2= 9. 1 = 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') 2.80247461e-01 1.23842656e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 6 6 6 8 8 1 1 1 1 -0.077143690 -0.013818677 0.000000000 0.007467465 0.093974873 0.000000000 0.052605615 0.002314663 0.000000000 0.057853032 -0.071926277 0.000000000 -0.019177676 -0.010512259 0.000000000 -0.018421853 -0.004291095 0.000000000 -0.002948788 -0.000646990 0.000000000 0.008219898 0.013905052 0.000000000 -0.008454003 -0.008999289 0.000000000 0.093974873 0.031961072 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -267.150276437755 -267.150277972336 -0.000001534580 -267.150277994609 -0.000000022273 -267.150278140636 -0.000000146027 -267.150278144791 -0.000000004155 -267.150278145751 -0.000000000960 -267.150278145993 -0.000000000242 -267.150278146025 -0.000000000032 -267.150278146027 -0.000000000002 -267.150278146 9 2.660013688555e+02 -9.576102884109e+02 2.586594873103e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13355051822 LenY= 13355009765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT1109.800S 2024-06-28T22:29:41.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C C O O H H H H -0.235492 0.065865 0.173930 -0.448160 -0.354970 0.365900 0.147288 0.155672 0.129967 0.00000 -19.67279 -19.63406 -10.63805 -10.63740 -10.54358 -1.22033 -1.17440 -0.89062 -0.75993 -0.69846 -0.61006 -0.56583 -0.53874 -0.51772 -0.51339 -0.46885 -0.46097 -0.34579 -0.31779 -0.02951 0.08249 0.10658 0.10906 0.11459 0.13410 0.17303 0.19225 0.22456 0.23188 0.26159 0.27679 0.30832 0.32110 0.33543 0.35056 0.37949 0.40870 0.43902 0.44169 0.45214 0.47553 0.49058 0.49281 0.55723 0.57027 0.58050 0.58387 0.59856 0.61263 0.68978 0.71139 0.75078 0.75613 0.82933 0.85423 0.87093 0.90754 0.92849 0.96940 1.00129 1.05032 1.09588 1.15892 1.19272 1.21680 1.26159 1.30298 1.33121 1.38256 1.43019 1.43572 1.47517 1.50228 1.56319 1.57103 1.62260 1.65979 1.68588 1.70176 1.71951 1.79091 1.79736 1.83498 1.87149 1.96059 1.98306 2.00727 2.01241 2.09694 2.14541 2.15018 2.23804 2.27834 2.28289 2.31819 2.33523 2.34907 2.45096 2.49325 2.55484 2.60488 2.61567 2.63984 2.69476 2.71545 2.72094 2.75044 2.75667 2.77711 2.78791 2.85049 2.86606 2.91157 2.92725 2.98681 3.01730 3.04228 3.05784 3.08778 3.12420 3.12421 3.19422 3.21466 3.22279 3.23106 3.31045 3.31611 3.37538 3.41657 3.48487 3.49826 3.54570 3.65180 3.70429 3.77480 3.80991 3.90404 3.98669 4.05926 4.09608 4.13789 4.24704 4.25589 4.33074 4.45052 4.49925 4.61875 4.70418 4.81973 4.85356 5.18288 5.25694 5.27185 5.45100 5.45133 5.53129 5.64006 5.81940 5.83930 6.01612 6.15815 6.22397 6.28698 6.32502 6.39759 6.42167 6.62213 6.70268 6.74922 6.77165 6.94162 6.96890 7.07060 7.18060 22.42250 22.78275 23.04577 43.87718 43.94277 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C C O O H H H H -0.263782 0.102877 0.161796 -0.383046 -0.403377 0.375360 0.147337 0.149100 0.113735 0.00000 1-A'. -2.09418126e-01 1.02604037e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5323 2.6079 0.0000 2.6617 -28.8978 -28.5279 -30.4273 0.6818 0.0000 0.0000 0.3866 0.7564 -1.1430 0.6818 0.0000 0.0000 -2.7771 -3.7989 0.0000 -1.3663 9.9477 0.0000 0.3564 -3.9325 0.0000 0.0000 -251.4932 -145.7604 -30.4377 -1.5996 0.0000 1.2442 0.0000 0.0000 0.0000 -75.0392 -49.8325 -34.1748 0.0000 0.0000 0.1582 (A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A") (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A") GINC-SGE70 KOZUCH 2024-06-28T00:00:00.000 0 0,1 C,0.0526756039,-1.1406937102,0. C,1.2003578529,-0.4207019395,0. C,-1.2121446006,-0.4523283121,0. O,1.2546353725,0.8919690191,0. O,-1.3193064024,0.7697047489,0. H,0.3179573178,1.2181344805,0. H,0.0878171488,-2.2184214748,0. H,2.1782304548,-0.8911197276,0. H,-2.1249271883,-1.0678832972,0. Version=ES64L-G16RevC.01 @ -1.0159388 0. 0.6059786 -0.8497715 0.4930095 0. 0. Gaussian 16 15 CS[SG(C3H4O2)] RM062X def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVP Freq 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0O0O0H0H0H0H0/rB:;;;;;;;;/rC:.0527,-1.1407,0;1.2004,-.4207,0;-1.2121,-.4523,0;1.2546,.892,0;-1.3193,.7697,0;.318,1.2181,0;.0878,-2.2184,0;2.1782,-.8911,0;-2.1249,-1.0679,0; Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 12 12 12 16 16 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "MA_Cs_tz.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 2 3 3 4 2 3 7 4 8 5 9 6 1.3548 1.44 1.0783 1.3138 1.0851 1.2267 1.1009 0.9918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 2 2 3 1 1 4 1 1 5 2 1 1 1 2 2 2 3 3 3 4 3 7 7 4 8 8 5 9 9 6 119.3413 120.2343 120.4244 124.4696 122.2077 113.3227 123.5683 117.4486 118.9831 106.8311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3 3 7 7 2 2 7 7 1 8 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 8 4 8 5 9 5 9 6 6 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01137 0.01543 0.02289 0.04464 0.06893 0.10100 0.10346 0.12189 0.14069 0.18451 0.21261 0.21850 0.30545 0.33493 0.35328 0.36456 0.37622 0.47231 0.60978 0.71267 0.82728 Angle between quadratic step and forces= 27.44 degrees. 1 2 0.00015061 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.56026 2.72122 2.03769 2.48271 2.05062 2.31817 2.08048 1.87431 2.08290 2.09848 2.10180 2.17240 2.13293 1.97785 2.15667 2.04986 2.07665 1.86455 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -0.00006 0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00009 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00029 -0.00001 0.00009 0.00000 -0.00008 0.00003 0.00015 0.00014 -0.00003 -0.00011 -0.00012 0.00014 -0.00001 0.00015 -0.00019 0.00004 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00029 -0.00001 0.00009 0.00000 -0.00008 0.00003 0.00015 0.00014 -0.00003 -0.00011 -0.00012 0.00014 -0.00001 0.00015 -0.00019 0.00004 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.56010 2.72150 2.03768 2.48279 2.05062 2.31809 2.08052 1.87446 2.08304 2.09845 2.10169 2.17228 2.13306 1.97784 2.15682 2.04968 2.07668 1.86468 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000034 0.000551 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.244908e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 2 3 3 4 2 3 7 4 8 5 9 6 1.3548 1.44 1.0783 1.3138 1.0851 1.2267 1.1009 0.9918 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 2 2 3 1 1 4 1 1 5 2 1 1 1 2 2 2 3 3 3 4 3 7 7 4 8 8 5 9 9 6 119.3413 120.2343 120.4244 124.4696 122.2077 113.3227 123.5683 117.4486 118.9831 106.8311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 3 3 7 7 2 2 7 7 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 8 4 8 5 9 5 9 6 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 145 59 A' A" 125 54 A' A" 179 287 204 19 19 165.7991540991 9 9 9 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.354829 0.000000 1.440006 2.412710 0.000000 2.361446 1.313793 2.809295 0.000000 2.352011 2.786714 1.226723 2.576844 0.000000 2.373699 1.861294 2.265316 0.991842 1.697563 0.000000 1.078301 2.114129 2.192940 3.322047 3.302862 3.444253 0.000000 2.140157 1.085139 3.418652 2.008092 3.871834 2.812396 2.476198 0.000000 2.178820 3.387678 1.100945 3.906720 2.006428 3.345678 2.493988 4.306787 0.000000 C3H4O2 CS 2 CS 2 C1 1 0 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nC0C0C0O0O0H0H0H0H0/rB:;;;;;;;;/rC:0,1.0957,0;-1.178,.4264,0;1.2336,.3529,0;-1.2894,-.8826,0;1.2874,-.8726,0;-.3678,-1.2493,0;.0119,2.174,0;-2.1344,.939,0;2.1724,.9281,0; 9.9657416 5.1834213 3.4098674 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 2556 NPrTT= 7872 LenC2= 2539 LenP2D= 6632. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 179 RedAO= T EigKep= 1.67D-04 NBF= 125 54 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 125 54 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 9 MxSgA2= 9. 1 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A") (A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') Closed 1 1 1 -267.150278146028 -267.150278146 1 2.660013687649e+02 -9.576102864157e+02 2.586594854056e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13355051822 LenY= 13355009765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 2676 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=196408779. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 1.01D-14 3.33D-09 XBig12= 3.75D+01 4.99D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.01D-14 3.33D-09 XBig12= 4.19D+00 3.71D-01. 27 vectors produced by pass 2 Test12= 1.01D-14 3.33D-09 XBig12= 9.41D-02 7.14D-02. 27 vectors produced by pass 3 Test12= 1.01D-14 3.33D-09 XBig12= 8.08D-04 7.67D-03. 27 vectors produced by pass 4 Test12= 1.01D-14 3.33D-09 XBig12= 5.13D-06 4.14D-04. 27 vectors produced by pass 5 Test12= 1.01D-14 3.33D-09 XBig12= 2.31D-08 2.20D-05. 21 vectors produced by pass 6 Test12= 1.01D-14 3.33D-09 XBig12= 9.22D-11 1.62D-06. 4 vectors produced by pass 7 Test12= 1.01D-14 3.33D-09 XBig12= 2.91D-13 8.22D-08. 2 vectors produced by pass 8 Test12= 1.01D-14 3.33D-09 XBig12= 9.88D-16 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 189 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.685 1.830 45.405 0.000 0.000 26.192 66.130 2.924 58.069 0.000 0.000 32.842 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT856.500S 2024-06-28T22:30:09.000 -19.67279 -19.63406 -10.63805 -10.63740 -10.54358 -1.22033 -1.17440 -0.89062 -0.75993 -0.69846 -0.61006 -0.56583 -0.53874 -0.51772 -0.51339 -0.46885 -0.46097 -0.34579 -0.31779 -0.02951 0.08249 0.10658 0.10906 0.11459 0.13410 0.17303 0.19225 0.22456 0.23188 0.26159 0.27679 0.30832 0.32110 0.33543 0.35056 0.37949 0.40870 0.43902 0.44169 0.45214 0.47553 0.49058 0.49281 0.55723 0.57027 0.58050 0.58387 0.59856 0.61263 0.68978 0.71139 0.75078 0.75613 0.82933 0.85423 0.87093 0.90754 0.92849 0.96940 1.00129 1.05032 1.09588 1.15892 1.19272 1.21680 1.26159 1.30298 1.33121 1.38256 1.43019 1.43572 1.47517 1.50228 1.56319 1.57103 1.62260 1.65979 1.68588 1.70176 1.71951 1.79091 1.79736 1.83498 1.87149 1.96059 1.98306 2.00727 2.01241 2.09694 2.14541 2.15018 2.23804 2.27834 2.28289 2.31819 2.33523 2.34907 2.45096 2.49325 2.55484 2.60488 2.61567 2.63984 2.69476 2.71545 2.72094 2.75044 2.75667 2.77711 2.78791 2.85049 2.86606 2.91157 2.92725 2.98681 3.01730 3.04228 3.05784 3.08778 3.12420 3.12421 3.19422 3.21466 3.22279 3.23106 3.31045 3.31611 3.37538 3.41657 3.48487 3.49826 3.54570 3.65180 3.70429 3.77480 3.80991 3.90404 3.98669 4.05926 4.09608 4.13789 4.24704 4.25589 4.33074 4.45052 4.49925 4.61875 4.70418 4.81973 4.85356 5.18288 5.25694 5.27185 5.45100 5.45133 5.53129 5.64006 5.81940 5.83930 6.01612 6.15815 6.22397 6.28698 6.32502 6.39759 6.42167 6.62213 6.70268 6.74922 6.77165 6.94162 6.96890 7.07060 7.18060 22.42250 22.78275 23.04577 43.87718 43.94277 1-A'. 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