Gaussian 16 GINC-AMD32 ALLEDOS opt freq ES64L-G16RevA.03 27-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 12 12 C1[X(CHCsO3)] C1[X(CHCsO3)] RM06 GenECP FOpt #p FREQ opt genecp SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 scf=xqc temperature=403.15 192.91435 0 1 AuxInfo=1/0/N:4,2,3,5;6/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nHOOCOCs3/rB:s1;;s2s3;s4;s3s4s5;/rC:3.7849,-.8668,-.0324;3.5322,.0692,-.0279;1.627,-1.1041,.0241;2.136,.039,.0091;1.5938,1.157,.0213;-1.2841,-.0063,-.003;/R:/0/N:4,6,2,3,5/E:(4,5)/CRV:2.3 g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/140174/Gau-140764.inp" -scrdir="/scratch/uabbnc/alledos/140174/" nprocshared=32 mem=96GB #p FREQ opt genecp SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesityle 1/18=20,19=15,26=3,38=1,112=403150,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=130,74=-54,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=130/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=130,74=-54,82=7,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=130/2,8 7//1,2,3,16 1/18=20,19=15,26=3,158=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 opt freq 1 2 3 4 5 6 1 16 16 12 16 133 1.0078250 15.9949146 15.9949146 12.0000000 15.9949146 132.9054290 1 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 2 3 3 4 4 5 2 4 4 6 5 6 6 0.9696 1.3969 1.2515 3.1113 1.2426 3.4205 3.1042 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 1 2 2 3 3 2 4 4 4 6 4 3 5 5 5 103.8718 115.253 114.6391 130.1079 42.6704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A6 A7 2 2 4 4 6 6 5 5 -1 -2 179.5293 estimate D2E/DX2|estimate D2E/DX2 178.0984 D1 D2 D3 1 1 5 2 2 4 4 4 6 3 5 3 -0.0632 179.971 -178.4325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 Berny optimization. local minimum Step number 7 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00534 0.01106 0.01779 0.01992 0.13787 0.15369 0.16131 0.22932 0.45032 0.54137 0.77974 0.85293 -5.74222303e-08 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 1.83074 2.62011 2.37255 5.67783 2.35026 6.25719 5.65297 1.81045 2.01495 2.01006 2.25818 0.77269 3.13362 3.14148 0.00003 3.14157 -3.14144 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00003 -0.00003 -0.00000 -0.00004 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00033 0.00002 -0.00033 -0.00013 0.00007 -0.00011 0.00005 0.00006 0.00004 0.00012 0.00032 -0.00002 0.00001 -0.00030 -0.00003 0.00003 0.00002 -0.00054 -0.00001 0.00013 0.00028 -0.00012 0.00039 -0.00019 -0.00021 -0.00002 -0.00012 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00087 0.00001 -0.00020 0.00015 -0.00005 0.00028 -0.00014 -0.00014 0.00003 0.00001 0.00028 -0.00003 0.00001 -0.00028 1.83072 2.62010 2.37256 5.67696 2.35027 6.25699 5.65312 1.81040 2.01523 2.00992 2.25803 0.77271 3.13362 3.14176 -0.00000 3.14158 3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000026 0.000519 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.870520e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 3 4 4 5 2 4 4 6 5 6 6 0.9688 1.3865 1.2555 3.0046 1.2437 3.3112 2.9914 -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 A1 A2 A3 A4 A5 1 2 2 3 3 2 4 4 4 6 4 3 5 5 5 103.7309 115.4479 115.1681 129.384 44.2716 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A6 2 4 6 5 -1 179.5431 -DE/DX|=|0.0 D1 D2 1 1 2 2 4 4 3 5 0.0017 179.9987 -DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 6 S 3 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 -1.1604798000e+00 1.4198515000e+00 5.8729050000e-01 S 4 1.00 8.7090000000e-01 5.3930000000e-01 1.7240000000e-01 3.9300000000e-02 8.2377270000e-01 -1.0709181000e+00 -9.0851220000e-01 1.0774049000e+00 S 1 1.00 1.5100000000e-02 1.0000000000e+00 P 3 1.00 1.4680000000e+00 4.1340000000e-01 1.5360000000e-01 -1.3210330000e-01 6.5724100000e-01 4.7564560000e-01 P 2 1.00 1.4580000000e-01 2.7900000000e-02 -1.6805560000e-01 1.0665746000e+00 P 1 1.00 1.1300000000e-02 1.0000000000e+00 1 4 2 3 5 6-31G* 1 1 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 55 9 F and up 0 1 2 2 2 2 636.7840130 147.8912446 42.5724911 11.2427883 3.5689707 1.3107462 -0.08051090 -33.43114480 -193.92708870 -56.83014330 -18.65049750 -2.54113990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 40.8648070 10.9329329 2.2294903 3.04999340 37.96775140 45.23406730 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 118.8598171 30.6847958 10.1762999 1.8272850 4.64069510 62.03135330 129.59094810 31.51868250 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 16.0081704 2.6488291 14.5555672 0.6703604 7.30544730 33.27857600 53.12969480 16.21188780 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F 1 62 IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 6 6 6 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Mesitylene 2.265000 2.248200 0 0 0 0 0 0 192.91435 AuxInfo=1/0/N:4,2,3,5;6/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nHOOCOCs3/rB:s1;;s2s3;s4;s3s4s5;/rC:3.7849,-.8668,-.0324;3.5322,.0692,-.0279;1.627,-1.1041,.0241;2.136,.039,.0091;1.5938,1.157,.0213;-1.2841,-.0063,-.003;/R:/0/N:4,6,2,3,5/E:(4,5)/CRV:2.3 0.000000 0.969585 0.000000 2.171675 2.238140 0.000000 1.881756 1.396943 1.251468 0.000000 2.983206 2.223242 2.261375 1.242586 0.000000 5.141596 4.816915 3.111303 3.420455 3.104246 0.000000 CHCsO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 192.91435 AuxInfo=1/0/N:4,2,3,5;6/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nHOOCOCs3/rB:s1;;s2s3;s4;s3s4s5;/rC:-3.7849,-.8668,.0324;-3.5322,.0692,.0279;-1.627,-1.1041,-.0241;-2.136,.039,-.0091;-1.5938,1.157,-.0213;1.2841,-.0063,.003;/R:/0/N:4,6,2,3,5/E:(4,5)/CRV:2.3 12.0979668 0.8941058 0.8326624 -19.18015 -19.11828 -19.11493 -10.32375 -1.04525 -0.99416 -0.94605 -0.91704 -0.53013 -0.51068 -0.50924 -0.50053 -0.42067 -0.39432 -0.39033 -0.33905 -0.25848 -0.23301 -0.21862 -0.19690 -0.05750 -0.02986 -0.02629 -0.01680 0.02270 0.02512 0.03717 0.15939 0.16787 0.31934 0.43445 0.48352 0.52759 0.61475 0.67558 0.71117 0.73294 0.87606 0.97786 1.00309 1.00492 1.03369 1.05130 1.11523 1.15321 1.16276 1.21229 1.45316 1.49466 1.58968 1.75598 1.78048 1.82993 1.89651 1.90992 1.91930 1.92604 1.98783 2.00190 2.06210 2.22907 2.24913 2.55548 2.59740 2.74795 2.79707 2.93144 3.03218 3.07927 3.20794 1-A. 12.8815 -1.6551 0.1151 12.9879 -45.4394 -47.6690 -39.9675 6.3798 -0.0668 -0.0733 -1.0808 -3.3103 4.3911 6.3798 -0.0668 -0.0733 120.3677 -2.5606 0.2578 36.7795 -25.5682 0.1008 28.0209 -0.3012 0.3323 0.2588 -1063.6027 -154.6611 -47.4153 101.9996 0.4181 7.6833 -0.0803 0.2356 -0.0436 -193.8928 -176.3469 -32.2887 -0.9616 -0.4488 0.8976 0 0 0 0 0 0 192.91435 AuxInfo=1/0/N:4,2,3,5;6/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nHOOCOCs3/rB:s1;;s2s3;s4;s3s4s5;/rC:3.7611,-.8648,-.0163;3.5104,.071,-.0102;1.6101,-1.1052,-.0044;2.1242,.0402,-.002;1.5705,1.1538,.0068;-1.1865,-.0069,.0175;/R:/0/N:4,6,2,3,5/E:(4,5)/CRV:2.3 0.000000 0.968787 0.000000 2.164519 2.234871 0.000000 1.870455 1.386503 1.255501 0.000000 2.978929 2.221685 2.259345 1.243706 0.000000 5.021600 4.697635 3.004576 3.311163 2.991423 0.000000 CHCsO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 192.91435 AuxInfo=1/0/N:4,2,3,5;6/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nHOOCOCs3/rB:s1;;s2s3;s4;s3s4s5;/rC:-3.7058,-.8637,.0001;-3.4549,.072,.0001;-1.5547,-1.1044,-.0001;-2.0687,.041,0;-1.5148,1.1546,-.0001;1.2421,-.0065,0;/R:/0/N:4,6,2,3,5/E:(4,5)/CRV:2.3 12.1296129 0.9513659 0.8821740 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 74 74 74 74 74 MxSgAt= 6 MxSgA2= 6. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 74 74 74 74 74 MxSgAt= 6 MxSgA2= 6. 1 5.06798316e+00 -6.51152540e-01 4.52940528e-02 1 2 3 4 5 6 1 8 8 6 8 55 -0.000792709 0.000880830 0.000037986 -0.003031319 -0.000919731 0.000122525 -0.004437076 -0.002140866 -0.000073816 0.005876331 0.002787036 -0.000100139 -0.003977256 -0.000894229 -0.000100329 0.006362029 0.000286960 0.000113773 0.006362029 0.002741043 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) Closed 1 1 1 -284.199355258385 -284.199362004600 -0.000006746216 -284.199362146212 -0.000000141611 -284.199362148556 -0.000000002345 -284.199362149385 -0.000000000829 -284.199362149675 -0.000000000290 -284.199362149688 -0.000000000013 -284.199362149685 0.000000000003 -284.199362150 8 2.678304121347e+02 -9.791431662193e+02 2.702001910368e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12881798817 LenY= 12881792900 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT361S 2025-03-27T16:55:41.000 Mulliken charges: 1 1 2 3 4 5 6 H O O C O Cs 0.408402 -0.675876 -0.668713 0.679698 -0.645764 0.902252 -0.00000 -19.18492 -19.12000 -19.11738 -10.32701 -1.05102 -0.98917 -0.95043 -0.91847 -0.53618 -0.50603 -0.50449 -0.49561 -0.42431 -0.39821 -0.39450 -0.34128 -0.26250 -0.23534 -0.22118 -0.19965 -0.05467 -0.02897 -0.02587 -0.01558 0.02514 0.02718 0.03699 0.15598 0.16588 0.31983 0.43541 0.48054 0.53326 0.61228 0.67671 0.70498 0.73134 0.87298 0.97672 1.00153 1.00429 1.03111 1.04828 1.11360 1.14935 1.15962 1.20800 1.44916 1.48960 1.58871 1.75363 1.78059 1.82549 1.89497 1.90378 1.91598 1.92221 1.98265 2.00144 2.05815 2.22686 2.24659 2.55384 2.60205 2.75326 2.78756 2.92420 3.02862 3.08078 3.20174 1-A. Mulliken charges: 1 1 2 3 4 5 6 H O O C O Cs 0.411181 -0.667893 -0.677488 0.683508 -0.651710 0.902402 -0.00000 4.77973164e+00 -6.44662228e-01 2.15848276e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.1489 -1.6386 0.0005 12.2589 -44.4509 -47.6860 -39.9321 6.2176 -0.0004 -0.0003 -0.4279 -3.6630 4.0909 6.2176 -0.0004 -0.0003 111.3000 -2.5325 0.0010 35.3043 -24.5548 0.0007 26.9769 -0.2994 0.0013 0.0010 -991.2523 -153.6651 -46.7499 96.1405 0.0011 7.2999 -0.0003 0.0010 -0.0002 -182.9461 -166.4506 -32.0065 -0.0037 -0.0017 0.8336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -284.1993621 6.562E-9 3.122E-5 -0.3194929,-2.7219871,3.04148,-4.623002,-0.002855,-0.0003762 C01 [X(C1H1Cs1O3)] -4.7797515 -0.6440251 0.0251241 -0.000022717 0.000002960 0.000000298 0.000029585 0.000033215 -0.000002968 -0.000084023 0.000016316 -0.000003973 0.000051059 -0.000065651 0.000010843 0.000019178 -0.000001692 -0.000004526 0.000006918 0.000014853 0.000000325 192.91435 AuxInfo=1/0/N:4,2,3,5;6/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nHOOCOCs3/rB:s1;;s2s3;s4;s3s4s5;/rC:3.7611,-.8648,-.0163;3.5104,.071,-.0102;1.6101,-1.1052,-.0044;2.1242,.0402,-.002;1.5705,1.1538,.0068;-1.1865,-.0069,.0175;/R:/0/N:4,6,2,3,5/E:(4,5)/CRV:2.3 Gaussian 16 GINC-AMD32 ALLEDOS opt freq ES64L-G16RevA.03 12 C1[X(CHCsO3)] RM06 GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/GenECP Freq 0 0 0 0 0 0 192.91435 AuxInfo=1/0/N:4,2,3,5;6/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nHOOCOCs3/rB:s1;;s2s3;s4;s3s4s5;/rC:3.7611,-.8648,-.0163;3.5104,.071,-.0102;1.6101,-1.1052,-.0044;2.1242,.0402,-.002;1.5705,1.1538,.0068;-1.1865,-.0069,.0175;/R:/0/N:4,6,2,3,5/E:(4,5)/CRV:2.3 opt freq Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 1 16 16 12 16 133 1.0078250 15.9949146 15.9949146 12.0000000 15.9949146 132.9054290 1 0 0 0 0 0 1.0000000 5.6000000 5.6000000 3.6000000 5.6000000 0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Structure from the checkpoint file: "/scratch/uabbnc/alledos/140174/Gau-140765.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 2 3 3 4 4 5 2 4 4 6 5 6 6 0.9688 1.3865 1.2555 3.0046 1.2437 3.3112 2.9914 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 1 2 2 3 3 2 4 4 4 6 4 3 5 5 5 103.7309 115.4479 115.1681 129.384 44.2716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A6 A7 2 2 4 4 6 6 5 5 -1 -2 179.5431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9935 D1 D2 D3 1 1 5 2 2 4 4 4 6 3 5 3 0.0017 179.9987 -179.9914 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. 0.00542 0.01165 0.01217 0.01881 0.14129 0.14284 0.16605 0.23403 0.35446 0.52224 0.64181 0.78544 Angle between quadratic step and forces= 63.21 degrees. 1 2 0.00027229 0.00000003 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 1.83074 2.62011 2.37255 5.67783 2.35026 6.25719 5.65297 1.81045 2.01495 2.01006 2.25818 0.77269 3.13362 3.14148 0.00003 3.14157 -3.14144 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00003 -0.00003 -0.00000 -0.00004 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00003 -0.00000 0.00001 -0.00109 0.00001 -0.00011 0.00053 -0.00004 0.00027 -0.00012 -0.00015 0.00002 0.00014 0.00011 -0.00003 0.00002 -0.00015 -0.00003 -0.00000 0.00001 -0.00109 0.00001 -0.00011 0.00053 -0.00004 0.00027 -0.00012 -0.00015 0.00002 0.00014 0.00011 -0.00003 0.00002 -0.00015 1.83072 2.62011 2.37256 5.67674 2.35027 6.25709 5.65350 1.81040 2.01522 2.00994 2.25803 0.77270 3.13376 3.14159 -0.00000 3.14159 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000026 0.000632 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.079604e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 3 4 4 5 2 4 4 6 5 6 6 0.9688 1.3865 1.2555 3.0046 1.2437 3.3112 2.9914 -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 A1 A2 A3 A4 A5 1 2 2 3 3 2 4 4 4 6 4 3 5 5 5 103.7309 115.4479 115.1681 129.384 44.2716 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A6 2 4 6 5 -1 179.5431 -DE/DX|=|0.0 D1 D2 1 1 2 2 4 4 3 5 0.0017 179.9987 -DE/DX = 0.0|-DE/DX = 0.0 1 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0.000000 0.968787 0.000000 2.164519 2.234871 0.000000 1.870455 1.386503 1.255501 0.000000 2.978929 2.221685 2.259345 1.243706 0.000000 5.021600 4.697635 3.004576 3.311163 2.991423 0.000000 CHCsO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 192.91435 AuxInfo=1/0/N:4,2,3,5;6/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nHOOCOCs3/rB:s1;;s2s3;s4;s3s4s5;/rC:-3.7058,-.8637,.0001;-3.4549,.072,.0001;-1.5547,-1.1044,-.0001;-2.0687,.041,0;-1.5148,1.1546,-.0001;1.2421,-.0065,0;/R:/0/N:4,6,2,3,5/E:(4,5)/CRV:2.3 12.1296129 0.9513659 0.8821740 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 74 74 74 74 74 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -284.199362149692 -284.199362150 1 2.678304132558e+02 -9.791431634596e+02 2.702001871560e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12881798817 LenY= 12881792900 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. Defaulting to unpruned grid for atomic number 55. 1859 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=31687310. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 12884901888 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 19 vectors produced by pass 0 Test12= 4.76D-15 4.76D-09 XBig12= 2.69D+01 3.48D+00. AX will form 19 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.76D-15 4.76D-09 XBig12= 7.91D+00 9.29D-01. 18 vectors produced by pass 2 Test12= 4.76D-15 4.76D-09 XBig12= 1.04D-01 1.49D-01. 18 vectors produced by pass 3 Test12= 4.76D-15 4.76D-09 XBig12= 8.81D-04 9.12D-03. 18 vectors produced by pass 4 Test12= 4.76D-15 4.76D-09 XBig12= 1.71D-06 2.66D-04. 16 vectors produced by pass 5 Test12= 4.76D-15 4.76D-09 XBig12= 2.45D-09 9.02D-06. 8 vectors produced by pass 6 Test12= 4.76D-15 4.76D-09 XBig12= 3.00D-12 3.24D-07. 3 vectors produced by pass 7 Test12= 4.76D-15 4.76D-09 XBig12= 3.56D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 118 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 28.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 37.735 1.941 30.689 -0.002 -0.000 16.535 41.185 1.814 43.464 -0.002 -0.000 19.586 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT112.900S 2025-03-27T16:55:52.000 -19.18492 -19.12000 -19.11738 -10.32701 -1.05102 -0.98917 -0.95043 -0.91847 -0.53618 -0.50603 -0.50449 -0.49561 -0.42431 -0.39821 -0.39450 -0.34128 -0.26250 -0.23534 -0.22118 -0.19965 -0.05467 -0.02897 -0.02587 -0.01558 0.02514 0.02718 0.03699 0.15598 0.16588 0.31983 0.43541 0.48054 0.53326 0.61228 0.67671 0.70498 0.73134 0.87298 0.97672 1.00153 1.00429 1.03111 1.04828 1.11360 1.14935 1.15962 1.20800 1.44916 1.48960 1.58871 1.75363 1.78059 1.82549 1.89497 1.90378 1.91598 1.92221 1.98265 2.00144 2.05815 2.22686 2.24659 2.55384 2.60205 2.75326 2.78756 2.92420 3.02862 3.08078 3.20174 1-A. Mulliken charges: 1 1 2 3 4 5 6 H O O C O Cs 0.411181 -0.667893 -0.677488 0.683508 -0.651710 0.902402 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 O O C O Cs -0.256712 -0.677488 0.683508 -0.651710 0.902402 -0.00000 4.77973153e+00 -6.44662294e-01 2.15726053e-04 3.77349503e+01 1.94137248e+00 3.06889668e+01 -1.67224781e-03 -1.41597146e-04 1.65349929e+01 -39.1599 -9.4025 -0.0007 -0.0007 -0.0006 2.3217 47.9262 126.8341 142.2170 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 47.7506 126.8289 142.2122 578.7753 585.6885 679.8028 843.0880 1008.8327 1231.9954 1431.0856 1838.8422 3798.8694 10.6253 11.4593 17.7920 4.8796 1.1009 12.1751 12.2832 12.6091 1.3053 13.4203 8.7881 1.0644 0.0143 0.1086 0.2120 0.9631 0.2225 3.3150 5.1441 7.5609 1.1673 16.1936 17.5080 9.0502 16.6892 10.0828 35.0111 16.4672 111.2377 10.8489 46.0456 124.9188 156.7764 513.8217 634.0324 49.0007 0.00 0.00 0.61 0.00 0.00 0.52 -0.00 -0.00 -0.42 0.00 -0.00 -0.16 0.00 -0.00 -0.40 -0.00 0.00 0.04 0.40 -0.41 0.00 0.04 -0.31 0.00 0.42 0.35 0.00 0.05 0.19 -0.00 -0.31 0.36 -0.00 -0.03 -0.06 0.00 -0.38 -0.08 0.00 -0.46 -0.06 0.00 -0.37 0.07 -0.00 -0.43 0.04 -0.00 -0.51 0.07 -0.00 0.20 -0.01 0.00 -0.71 0.48 0.00 0.02 0.28 -0.00 0.27 -0.08 -0.00 0.02 -0.19 -0.00 -0.26 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 1.00 -0.00 -0.00 -0.06 -0.00 0.00 -0.02 -0.00 0.00 -0.03 0.00 0.00 0.04 -0.00 0.00 0.00 0.49 0.03 -0.00 0.51 0.02 -0.00 -0.34 -0.33 0.00 0.20 -0.01 -0.00 -0.36 0.32 0.00 0.00 0.00 0.00 0.00 -0.00 0.18 0.00 0.00 -0.19 -0.00 0.00 -0.25 0.00 -0.00 0.90 -0.00 -0.00 -0.24 -0.00 -0.00 0.00 0.40 0.05 -0.00 0.50 0.02 -0.00 -0.07 0.40 0.00 -0.47 -0.00 0.00 -0.12 -0.42 0.00 0.00 -0.00 -0.00 0.97 -0.21 -0.00 -0.06 0.09 0.00 0.04 -0.05 -0.00 -0.01 0.03 0.00 -0.04 -0.05 0.00 -0.00 0.00 -0.00 0.08 -0.03 -0.00 -0.11 0.00 0.00 -0.24 0.38 0.00 0.78 -0.08 -0.00 -0.23 -0.32 0.00 -0.00 -0.00 0.00 -0.57 0.14 0.00 0.02 -0.06 -0.00 0.07 -0.22 -0.00 0.07 0.71 -0.00 -0.11 -0.27 0.00 -0.00 0.00 0.00 0.28 0.96 -0.00 -0.02 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 1 8 8 6 8 55 403.150 1.00000 1 2 3 4 5 6 1 8 8 6 8 55 1.00783 15.99491 15.99491 12.00000 15.99491 132.90543 193.89800 148.78803 1897.00018 2045.78820 0.99997 0.0071 -0.0 -0.0071 0.99997 -0.0 0.0 0.0 1.0 asymmetric 1 0.58213 0.04566 0.04234 12.12961 0.95137 0.88217 73652.7 68.70 182.48 204.61 832.73 842.68 978.08 1213.02 1451.49 1772.57 2059.01 2645.68 5465.73 0.028053 0.036553 0.037830 -0.018475 -284.171309 -284.162809 -284.161532 -284.217837 22.937 18.544 87.640 0.000 0.000 0.000 1.202 2.981 43.191 1.202 2.981 28.747 20.534 12.583 15.702 1 0.803 1.982 5.506 2 0.815 1.954 3.579 3 0.818 1.945 3.356 4 1.068 1.409 0.865 5 1.074 1.398 0.848 6 1.160 1.244 0.651 0.192635e+07 6.284736 14.471140 0.672136e+16 15.827457 36.444067 0.199619e-07 -7.699799 -17.729442 1 0.586096e+01 0.767969 1.768313 2 0.219055e+01 0.340554 0.784155 3 0.194933e+01 0.289885 0.667485 4 0.407691e+00 -0.389669 -0.897247 5 0.401273e+00 -0.396560 -0.913114 6 0.326110e+00 -0.486636 -1.120521 0.696502e+02 1.842922 4.243485 1 0.638225e+01 0.804974 1.853520 2 0.274689e+01 0.438842 1.010470 3 0.251243e+01 0.400094 0.921251 4 0.114514e+01 0.058860 0.135531 5 0.114111e+01 0.057327 0.132000 6 0.109695e+01 0.040186 0.092532 0.100000e+01 0.000000 0.000000 0.225628e+09 8.353393 19.234399 0.427702e+06 5.631141 12.966182 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.1489 -1.6386 0.0005 12.2589 -44.4509 -47.6860 -39.9321 6.2176 -0.0004 -0.0003 -0.4279 -3.6630 4.0909 6.2176 -0.0004 -0.0003 111.3000 -2.5325 0.0010 35.3043 -24.5548 0.0007 26.9769 -0.2994 0.0013 0.0010 -991.2523 -153.6651 -46.7499 96.1405 0.0011 7.2999 -0.0003 0.0010 -0.0002 -182.9461 -166.4505 -32.0065 -0.0037 -0.0017 0.8336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -284.1993621 1.823E-9 3.122E-5 0.0280528 0.0365531 -0.3194922,-2.721988,3.0414801,-4.6230022,-0.0028546,-0.0003763 C01 [X(C1H1Cs1O3)] -4.7797514 -0.6440252 0.0251242 0.3685764 -0.0244298 -0.0002461 -0.0017726 0.1754677 -0.0008299 -0.0001399 -0.0006927 0.3476197 -1.6178401 0.0539597 0.0072431 -0.0031995 -0.4260051 0.000214 0.0069689 -0.0001282 -0.4657501 -1.0709319 -0.2721777 0.0015807 -0.2941691 -1.4469979 -0.0024078 0.0014751 -0.00252 -0.5891011 2.2219563 -0.1407143 -0.0119904 -0.0032367 2.2168282 0.0090981 -0.0113464 0.0099285 0.3556023 -1.0469046 0.3876518 0.0047213 0.2971181 -1.4219767 -0.0059138 0.0042994 -0.0064828 -0.5776535 1.1451439 -0.0042896 -0.0013085 0.0052597 0.9026838 -0.0001606 -0.0012571 -0.0001049 0.9292827 37.7335539|-1.9418202|30.6891385|-0.137489|0.0808373|16.5362177 -0.000022713 0.000002960 0.000000297 0.000029549 0.000033212 -0.000002968 -0.000084020 0.000016337 -0.000003973 0.000051084 -0.000065653 0.000010845 0.000019179 -0.000001709 -0.000004526 0.000006920 0.000014853 0.000000325 192.91435 AuxInfo=1/0/N:4,2,3,5;6/E:(3,4);/CRV:1.3,3-1,4-1;/rA:6nHOOCOCs3/rB:s1;;s2s3;s4;s3s4s5;/rC:3.7611,-.8648,-.0163;3.5104,.071,-.0102;1.6101,-1.1052,-.0044;2.1242,.0402,-.002;1.5705,1.1538,.0068;-1.1865,-.0069,.0175;/R:/0/N:4,6,2,3,5/E:(4,5)/CRV:2.3