Gaussian 16 GINC-AMD31 ALLEDOS opt freq ES64L-G16RevA.03 10-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 75 75 C1[X(C10H13CsO3)] C1[X(C10H13CsO3)] RM06 GenECP FOpt #popt FREQ genecp SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene)m06 scf=xqc temperature=403.15 301.0106499999999 0 1 AuxInfo=1/0/N:16,20,24,8,9,14,7,12,13;3,2,1,4;5/E:(1,2,3)(4,5,6)(7,8,9);(3,4);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.1,4-1;/rA:27nO1O3COCs3HC3C3C3HHC3C3C3HCHHHCHHHCHHH/rB:;s1s2;s3;s2s3s4;s2;;s7;s7;s8;s9;s8;s9;s12s13;s14;s7;s16;s16;s16;s12;s20;s20;s20;s13;s24;s24;s24;/rC:-.9494,.7429,-4.7099;-2.3274,-1.0267,-4.6589;-2.0107,.2746,-4.2506;-2.82,.7637,-3.4402;-2.8236,-1.5086,-1.3951;-1.5966,-1.277,-5.2452;-3.9554,-4.1895,1.018;-2.9992,-3.7356,1.9275;-5.0228,-3.3468,.6964;-2.1618,-4.3882,2.1845;-5.7815,-3.6896,-.0121;-3.0825,-2.4684,2.508;-5.1386,-2.0748,1.2627;-4.1602,-1.6508,2.1641;-4.2307,-.6534,2.6043;-3.8136,-5.5478,.3973;-4.5278,-5.6996,-.4219;-2.7995,-5.6971,-.0019;-3.9834,-6.3462,1.1336;-2.0126,-1.9828,3.4398;-1.5841,-2.806,4.0272;-1.1842,-1.5131,2.8837;-2.3953,-1.2267,4.1375;-6.2536,-1.1484,.8756;-6.8109,-.798,1.7551;-5.8687,-.2482,.3712;-6.9689,-1.6303,.1974;/R:/0/N:16,20,24,8,9,14,7,12,13;3,5,1,2,4/E:(1,2,3)(4,5,6)(7,8,9);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;2.3,3.1,4.3 g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/353440/Gau-28107.inp" -scrdir="/scratch/uabbnc/alledos/353440/" nprocshared=32 mem=96GB #p opt FREQ 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 12 16 133 1 12 12 12 1 1 12 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 15.9949146 15.9949146 12.0000000 15.9949146 132.9054290 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 5 5 7 7 7 8 8 9 9 12 12 13 13 14 16 16 16 20 20 20 24 24 24 3 3 5 6 4 5 5 9 13 8 9 16 10 12 11 13 14 20 14 24 15 17 18 19 21 22 23 25 26 27 1.2476 1.4001 3.3362 0.9698 1.2454 3.4633 3.057 3.5483 3.5699 1.3955 1.3975 1.5001 1.0923 1.3963 1.0932 1.3973 1.3958 1.4996 1.3962 1.5004 1.0925 1.0974 1.1 1.0993 1.0983 1.1028 1.0977 1.0986 1.1013 1.0972 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|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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 5 1 1 1 2 2 2 2 3 3 4 4 8 8 9 7 7 10 5 5 7 7 11 8 8 14 5 5 9 9 14 12 12 13 7 7 7 17 17 18 12 12 12 21 21 22 13 13 13 25 25 26 2 2 3 3 3 3 5 5 5 5 5 5 5 7 7 7 8 8 8 9 9 9 9 9 12 12 12 13 13 13 13 13 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 6 6 2 4 5 4 4 9 13 9 13 9 13 9 16 16 10 12 12 7 11 11 13 13 14 20 20 14 24 14 24 24 13 15 15 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 104.2236 131.776 115.717 130.1632 134.1431 114.062 40.3619 138.0418 147.9618 153.9249 147.966 141.2712 128.0762 118.5065 119.9606 121.5284 118.967 121.6856 119.3461 88.5461 102.158 119.3586 121.259 119.3823 118.3708 120.6402 120.9536 88.7455 101.0635 118.6916 121.269 119.988 121.4851 119.0267 119.485 111.8764 111.1112 111.4658 108.076 107.3966 106.6741 111.588 111.1311 111.6674 107.2088 108.2027 106.8058 111.5571 111.2928 111.8888 106.4487 107.7094 107.6812 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|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|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|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 6 6 6 6 1 1 2 2 3 3 4 4 2 2 3 3 4 4 9 9 16 16 8 8 8 16 16 16 8 8 8 9 9 9 7 7 10 10 7 7 11 11 8 8 20 20 8 8 8 14 14 14 5 5 9 9 24 24 5 5 5 9 9 9 14 14 14 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 8 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 20 20 20 20 20 20 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 1 4 4 9 13 9 13 7 11 7 11 7 11 14 24 14 24 14 24 10 12 10 12 5 11 13 5 11 13 17 18 19 17 18 19 14 20 14 20 14 24 14 24 13 15 13 15 21 22 23 21 22 23 12 15 12 15 12 15 25 26 27 25 26 27 25 26 27 -0.0521 -177.5713 127.5252 -112.9325 -147.3519 -173.0747 140.7704 108.9956 -10.7544 141.4719 21.7219 173.2268 53.4768 -161.2032 -40.8636 -115.7095 4.6301 -106.1474 14.1922 179.9899 -0.4375 -0.7623 178.8103 77.0471 -179.8063 0.2085 -102.1884 0.9582 -179.0269 -169.8333 -48.9405 69.8961 9.3913 130.2841 -110.8793 0.3561 -177.5001 179.9271 2.0709 0.0904 177.4822 -179.8948 -2.503 -0.0427 -179.3976 177.8066 -1.5484 -33.3025 86.3039 -154.5468 148.8971 -91.4966 27.6527 -75.5392 103.8128 -0.1753 179.1768 -177.6014 1.7507 -151.7299 -32.9968 87.5261 125.9073 -115.3597 5.1633 -56.7342 61.9988 -177.4782 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|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|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|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|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 132 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00079 0.00196 0.00408 0.00681 0.00782 0.01007 0.01264 0.01386 0.01819 0.01954 0.02058 0.02179 0.02338 0.02444 0.02576 0.03084 0.03212 0.03580 0.04527 0.05582 0.05718 0.06424 0.06903 0.07072 0.07168 0.07292 0.07597 0.08756 0.11347 0.15332 0.15638 0.15712 0.15934 0.15961 0.16003 0.16069 0.16259 0.16355 0.16695 0.17278 0.17529 0.18937 0.20015 0.21425 0.22355 0.23970 0.24524 0.27756 0.31668 0.32305 0.32593 0.33435 0.33662 0.33687 0.33781 0.33829 0.33978 0.34058 0.34148 0.34175 0.34326 0.34827 0.35401 0.35589 0.36507 0.42449 0.44662 0.47211 0.47965 0.52078 0.54675 0.55659 0.87212 1.11783 -5.94849854e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.33425 2.71032 5.89970 1.83158 2.35085 6.54514 5.59433 7.15805 6.73683 2.64218 2.64053 2.83583 2.06542 2.64023 2.06598 2.64203 2.64248 2.83029 2.63630 2.83546 2.06714 2.07483 2.07508 2.07805 2.07431 2.08221 2.07557 2.07689 2.07824 2.07487 1.80088 2.60107 2.00212 2.31387 2.64772 1.96676 0.74962 1.60269 1.22545 1.58991 1.23879 1.77209 1.47563 2.06962 2.10449 2.10880 2.07982 2.12219 2.08111 1.55204 1.95990 2.08350 2.11386 2.08568 2.06680 2.12716 2.08851 1.36446 1.77766 2.07592 2.11879 2.08805 2.11769 2.07301 2.09198 1.95305 1.95239 1.93790 1.88723 1.86570 1.86298 1.95063 1.91890 1.94006 1.90723 1.88687 1.85741 1.94536 1.93052 1.95654 1.85949 1.87394 1.89417 0.06436 -3.10472 -2.35666 -0.52356 -0.54529 0.05035 0.19242 -2.21609 1.94644 -1.78929 2.37324 -1.47970 2.68283 -1.10465 0.95804 -0.65188 1.41081 -0.37749 1.68520 -3.12905 0.02413 0.03786 -3.09214 1.12511 3.13470 -0.02575 -2.04187 -0.03228 3.09045 -2.71581 -0.59501 1.48424 0.45168 2.57248 -1.63146 -0.00775 -3.10883 -3.13774 0.04437 0.01109 3.12145 3.13380 -0.03903 -0.00760 -3.11479 3.09441 -0.01278 -0.06584 2.05533 -2.17577 3.11675 -1.04526 1.00682 -1.41152 1.69530 0.00595 3.11277 -3.10497 0.00185 -2.71124 -0.64584 1.47079 1.91085 -2.30694 -0.19030 -1.26219 0.80321 2.91985 -0.00003 -0.00001 0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -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 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00015 0.00020 -0.00136 -0.00001 0.00006 0.00126 0.00249 0.01145 0.01841 -0.00012 0.00007 -0.00002 0.00001 0.00024 0.00002 -0.00045 -0.00017 0.00014 0.00011 -0.00011 0.00005 0.00004 -0.00008 0.00001 -0.00001 -0.00016 0.00002 -0.00013 0.00020 -0.00022 -0.00051 0.00174 -0.00008 -0.00026 0.00097 0.00034 0.00010 -0.00486 -0.00408 -0.00398 -0.00358 -0.00334 -0.00330 -0.00013 0.00045 -0.00033 -0.00003 0.00006 -0.00003 -0.00190 -0.00104 0.00010 0.00000 -0.00010 0.00005 -0.00007 0.00007 0.00121 0.00044 0.00030 -0.00004 -0.00028 -0.00028 0.00028 -0.00004 0.00003 0.00003 0.00001 0.00003 -0.00032 0.00021 -0.00001 -0.00005 0.00001 -0.00013 -0.00020 0.00041 -0.00026 0.00021 0.00021 -0.00106 0.00099 -0.00014 0.00126 0.00130 -0.00173 -0.00137 -0.00219 0.00080 -0.00009 -0.00218 -0.00116 -0.00226 -0.00124 -0.00278 -0.00176 -0.00164 -0.00183 -0.00110 -0.00129 -0.00116 -0.00135 -0.00060 -0.00004 0.00007 0.00064 0.00238 0.00002 0.00010 0.00171 -0.00065 -0.00056 0.01059 0.01067 0.01096 0.01127 0.01136 0.01165 0.00027 -0.00100 0.00083 -0.00043 -0.00040 -0.00120 -0.00031 -0.00111 -0.00057 0.00061 0.00066 0.00185 0.00267 0.00245 0.00293 0.00138 0.00117 0.00164 0.00263 0.00143 0.00064 -0.00056 0.00142 0.00022 0.02675 0.02539 0.02551 0.02915 0.02779 0.02790 0.02835 0.02699 0.02711 -0.00021 -0.00021 0.00181 0.00000 -0.00000 -0.00066 -0.00261 -0.01214 -0.01889 0.00014 -0.00009 0.00005 -0.00001 -0.00028 -0.00001 0.00040 0.00016 -0.00015 -0.00012 0.00010 -0.00005 -0.00004 0.00007 -0.00002 0.00002 0.00016 -0.00003 0.00013 -0.00022 0.00022 0.00053 -0.00150 0.00008 0.00023 -0.00035 -0.00030 -0.00011 0.00476 0.00396 0.00382 0.00338 0.00290 0.00285 0.00011 -0.00050 0.00040 -0.00002 -0.00004 0.00006 0.00215 0.00080 -0.00010 0.00001 0.00009 -0.00006 0.00010 -0.00008 -0.00086 -0.00064 -0.00029 -0.00000 0.00031 0.00028 -0.00022 -0.00002 0.00000 -0.00005 -0.00008 -0.00002 0.00031 -0.00015 0.00002 -0.00007 0.00002 0.00016 0.00022 -0.00036 0.00024 -0.00021 -0.00025 0.00105 -0.00098 0.00020 -0.00162 -0.00168 0.00165 0.00074 0.00154 -0.00121 -0.00033 0.00226 0.00119 0.00230 0.00122 0.00291 0.00183 0.00158 0.00187 0.00102 0.00132 0.00125 0.00155 0.00048 -0.00007 0.00008 -0.00046 -0.00203 0.00020 0.00001 -0.00165 0.00058 0.00039 -0.00992 -0.00999 -0.01027 -0.01032 -0.01038 -0.01067 -0.00027 0.00100 -0.00082 0.00046 0.00040 0.00126 0.00021 0.00106 0.00070 -0.00070 -0.00055 -0.00195 -0.00256 -0.00239 -0.00287 -0.00127 -0.00110 -0.00158 -0.00285 -0.00144 -0.00076 0.00065 -0.00160 -0.00019 -0.02702 -0.02569 -0.02576 -0.02917 -0.02784 -0.02791 -0.02832 -0.02699 -0.02706 -0.00006 -0.00001 0.00044 -0.00000 0.00006 0.00059 -0.00012 -0.00069 -0.00048 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00001 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00024 -0.00001 -0.00003 0.00062 0.00004 -0.00001 -0.00009 -0.00012 -0.00016 -0.00020 -0.00044 -0.00045 -0.00002 -0.00005 0.00006 -0.00005 0.00002 0.00003 0.00025 -0.00024 -0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00036 -0.00020 0.00001 -0.00004 0.00003 0.00000 0.00006 -0.00006 0.00003 -0.00002 -0.00007 0.00001 -0.00000 0.00005 0.00001 -0.00012 0.00003 0.00003 0.00001 0.00005 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00007 -0.00036 -0.00038 -0.00008 -0.00062 -0.00064 -0.00041 -0.00042 0.00009 0.00003 0.00004 -0.00002 0.00013 0.00007 -0.00006 0.00004 -0.00008 0.00002 0.00009 0.00019 -0.00012 -0.00011 0.00016 0.00017 0.00035 0.00022 0.00011 0.00007 -0.00006 -0.00017 0.00066 0.00069 0.00069 0.00095 0.00097 0.00098 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00006 -0.00011 -0.00005 0.00012 -0.00009 0.00011 -0.00010 0.00010 0.00006 0.00006 0.00011 0.00007 0.00007 -0.00022 -0.00001 -0.00012 0.00009 -0.00018 0.00004 -0.00028 -0.00031 -0.00025 -0.00003 -0.00006 -0.00000 0.00003 -0.00000 0.00006 2.33419 2.71031 5.90014 1.83158 2.35091 6.54574 5.59422 7.15736 6.73635 2.64220 2.64052 2.83585 2.06542 2.64019 2.06599 2.64199 2.64247 2.83029 2.63629 2.83546 2.06714 2.07484 2.07507 2.07804 2.07432 2.08221 2.07556 2.07689 2.07822 2.07486 1.80090 2.60131 2.00212 2.31384 2.64834 1.96680 0.74961 1.60259 1.22533 1.58975 1.23858 1.77165 1.47518 2.06960 2.10443 2.10886 2.07977 2.12221 2.08114 1.55229 1.95966 2.08350 2.11386 2.08567 2.06679 2.12719 2.08850 1.36482 1.77746 2.07593 2.11876 2.08809 2.11769 2.07307 2.09192 1.95308 1.95237 1.93783 1.88724 1.86570 1.86303 1.95064 1.91878 1.94010 1.90726 1.88689 1.85746 1.94535 1.93051 1.95650 1.85948 1.87395 1.89423 0.06401 -3.10510 -2.35674 -0.52418 -0.54594 0.04994 0.19200 -2.21600 1.94647 -1.78925 2.37322 -1.47957 2.68290 -1.10471 0.95808 -0.65196 1.41083 -0.37740 1.68539 -3.12918 0.02402 0.03802 -3.09197 1.12546 3.13492 -0.02564 -2.04180 -0.03234 3.09028 -2.71515 -0.59432 1.48493 0.45263 2.57346 -1.63048 -0.00775 -3.10882 -3.13773 0.04439 0.01109 3.12151 3.13369 -0.03907 -0.00747 -3.11487 3.09452 -0.01288 -0.06574 2.05538 -2.17572 3.11687 -1.04519 1.00689 -1.41174 1.69529 0.00583 3.11287 -3.10515 0.00189 -2.71152 -0.64615 1.47054 1.91082 -2.30700 -0.19030 -1.26216 0.80321 2.91990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001701 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.954621e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 5 5 7 7 7 8 8 9 9 12 12 13 13 14 16 16 16 20 20 20 24 24 24 3 3 5 6 4 5 5 9 13 8 9 16 10 12 11 13 14 20 14 24 15 17 18 19 21 22 23 25 26 27 1.2352 1.4342 3.122 0.9692 1.244 3.4635 2.9604 3.7879 3.565 1.3982 1.3973 1.5007 1.093 1.3972 1.0933 1.3981 1.3983 1.4977 1.3951 1.5005 1.0939 1.098 1.0981 1.0997 1.0977 1.1019 1.0983 1.099 1.0998 1.098 -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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 5 1 1 1 2 2 2 2 3 3 4 4 8 8 9 7 7 10 5 5 7 7 11 8 8 14 5 5 9 9 14 12 12 13 7 7 7 17 17 18 12 12 12 21 21 22 13 13 13 25 25 26 2 2 3 3 3 3 5 5 5 5 5 5 5 7 7 7 8 8 8 9 9 9 9 9 12 12 12 13 13 13 13 13 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 6 6 2 4 5 4 4 9 13 9 13 9 13 9 16 16 10 12 12 7 11 11 13 13 14 20 20 14 24 14 24 24 13 15 15 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 103.1825 149.0306 114.7131 132.575 151.7033 112.6872 42.9501 91.8272 70.2131 91.0951 70.9772 101.5332 84.5472 118.5803 120.5781 120.8254 119.1651 121.5928 119.2388 88.9252 112.2941 119.3756 121.1152 119.5004 118.4192 121.8775 119.6629 78.178 101.8525 118.9413 121.398 119.6367 121.3345 118.7747 119.8616 111.9016 111.8638 111.0335 108.1303 106.8969 106.7408 111.7629 109.9447 111.1575 109.2761 108.1098 106.4218 111.461 110.6104 112.1012 106.5411 107.3688 108.5277 -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|-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|-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|-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|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 6 6 6 1 1 2 2 3 3 4 4 2 2 3 3 4 4 9 9 16 16 8 8 8 16 16 16 8 8 8 9 9 9 7 7 10 10 7 7 11 11 8 8 20 20 8 8 8 14 14 14 5 5 9 9 24 24 5 5 5 9 9 9 14 14 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 8 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 20 20 20 20 20 20 14 14 14 14 14 14 24 24 24 24 24 24 24 24 1 4 4 9 13 9 13 7 11 7 11 7 11 14 24 14 24 14 24 10 12 10 12 5 11 13 5 11 13 17 18 19 17 18 19 14 20 14 20 14 24 14 24 13 15 13 15 21 22 23 21 22 23 12 15 12 15 12 15 25 26 27 25 26 27 25 26 3.6878 -177.8874 -135.0269 -29.9975 -31.2431 2.8847 11.0247 -126.9726 111.523 -102.5189 135.9767 -84.7808 153.7148 -63.2916 54.8917 -37.3498 80.8335 -21.6286 96.5547 -179.2816 1.3825 2.1694 -177.1665 64.4641 179.6053 -1.4754 -116.9906 -1.8494 177.0699 -155.6047 -34.0913 85.0405 25.8791 147.3924 -93.4757 -0.4439 -178.1227 -179.7793 2.5419 0.6354 178.8461 179.5533 -2.236 -0.4352 -178.464 177.2965 -0.7324 -3.7725 117.7615 -124.6626 178.5769 -59.8892 57.6867 -80.8743 97.1334 0.3411 178.3488 -177.9017 0.106 -155.3426 -37.0041 84.2703 109.4835 -132.178 -10.9036 -72.318 46.0205 -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|-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|-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|-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|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 5 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 3 7 8 9 12 13 14 16 20 24 1 2 4 6 10 11 15 17 18 19 21 22 23 25 26 27 6-31G* 1 8 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 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 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 209 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 27 27 27 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.0106499999999 AuxInfo=1/0/N:16,20,24,8,9,14,7,12,13;3,2,1,4;5/E:(1,2,3)(4,5,6)(7,8,9);(3,4);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.1,4-1;/rA:27nO1O3COCs3HC3C3C3HHC3C3C3HCHHHCHHHCHHH/rB:;s1s2;s3;s2s3s4;s2;;s7;s7;s8;s9;s8;s9;s12s13;s14;s7;s16;s16;s16;s12;s20;s20;s20;s13;s24;s24;s24;/rC:-.9494,.7429,-4.7099;-2.3274,-1.0267,-4.6589;-2.0107,.2746,-4.2506;-2.82,.7637,-3.4402;-2.8236,-1.5086,-1.3951;-1.5966,-1.277,-5.2452;-3.9554,-4.1895,1.018;-2.9992,-3.7356,1.9275;-5.0228,-3.3469,.6964;-2.1618,-4.3881,2.1845;-5.7815,-3.6896,-.0121;-3.0825,-2.4684,2.508;-5.1385,-2.0748,1.2627;-4.1602,-1.6508,2.1641;-4.2307,-.6534,2.6043;-3.8136,-5.5478,.3973;-4.5278,-5.6996,-.4219;-2.7994,-5.6971,-.0019;-3.9835,-6.3462,1.1336;-2.0126,-1.9828,3.4398;-1.5841,-2.806,4.0272;-1.1841,-1.5131,2.8837;-2.3953,-1.2266,4.1375;-6.2536,-1.1484,.8756;-6.8109,-.7979,1.7551;-5.8687,-.2482,.3712;-6.9689,-1.6303,.1974;/R:/0/N:16,20,24,8,9,14,7,12,13;3,5,1,2,4/E:(1,2,3)(4,5,6)(7,8,9);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;2.3,3.1,4.3 0.000000 2.243413 0.000000 1.247606 1.400142 0.000000 2.260911 2.221098 1.245380 0.000000 4.423706 3.336224 3.463264 3.057026 0.000000 2.187548 0.969814 1.888972 2.986507 4.047477 0.000000 8.134699 6.699316 7.174154 6.760082 3.780434 7.298933 0.000000 8.265232 7.153343 7.431574 7.006288 4.003824 7.711038 1.395505 0.000000 7.908621 6.428598 6.830843 6.233777 3.548292 7.164170 1.397472 2.400384 0.000000 8.679300 7.626193 7.948257 7.655842 4.641529 8.074601 2.148757 1.092338 3.388877 0.000000 8.066321 6.372948 6.920918 6.352488 3.926727 7.121765 2.155423 3.391964 1.093154 4.291343 0.000000 8.182976 7.349379 7.372386 6.774704 4.027787 7.983738 2.438072 1.396332 2.796194 2.153592 3.889347 0.000000 7.820495 6.638228 6.760159 5.962360 3.569856 7.452159 2.435518 2.788726 1.397263 3.881059 2.155492 2.435783 0.000000 7.955555 7.092351 7.033916 6.247709 3.804591 7.849162 2.792876 2.397947 2.403074 3.389285 3.394228 1.395780 1.396165 0.000000 8.137191 7.517677 7.264934 6.366632 4.325128 8.303125 3.885339 3.387374 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4.071048 2.150022 2.727579 2.591349 5.794311 5.829330 6.516221 6.372946 5.072311 6.057626 4.993381 5.275965 1.099758 1.762268 0.000000 5.577704 4.422274 5.229900 5.770036 4.415802 4.356826 4.046897 4.816621 2.656077 5.889982 2.414398 4.591737 2.167172 3.419020 3.761979 5.040351 4.831795 5.932245 5.518927 5.903612 6.743872 6.070539 6.182022 1.097974 1.770283 1.783932 0.000000 C10H13CsO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.0106499999999 AuxInfo=1/0/N:16,20,24,8,9,14,7,12,13;3,2,1,4;5/E:(1,2,3)(4,5,6)(7,8,9);(3,4);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.1,4-1;/rA:27nO1O3COCs3HC3C3C3HHC3C3C3HCHHHCHHHCHHH/rB:;s1s2;s3;s2s3s4;s2;;s7;s7;s8;s9;s8;s9;s12s13;s14;s7;s16;s16;s16;s12;s20;s20;s20;s13;s24;s24;s24;/rC:2.7043,-2.3632,.1112;2.6072,-.3209,1.0513;2.5538,-1.1578,-.1123;2.3311,-.5165,-1.1548;.6033,1.702,-.229;2.8179,-.9446,1.7626;-2.9091,-.236,-.1337;-2.2206,-.9557,-1.115;-2.3747,-.185,1.1564;-2.6238,-.9921,-2.1302;-2.899,.3794,1.9321;-1.0374,-1.6401,-.8257;-1.1938,-.8615,1.4765;-.5393,-1.5858,.4798;.4,-2.0985,.7068;-4.2109,.4384,-.454;-4.4135,1.2796,.2218;-4.2333,.8154,-1.4851;-5.0531,-.2617,-.3543;-.2727,-2.3787,-1.8806;-.7916,-2.3599,-2.8477;.7298,-1.9365,-1.9971;-.118,-3.4283,-1.5965;-.6006,-.7902,2.8528;-.7,-1.7475,3.3836;.476,-.5721,2.7996;-1.0822,-.0211,3.4709;/R:/0/N:16,20,24,8,9,14,7,12,13;3,5,1,2,4/E:(1,2,3)(4,5,6)(7,8,9);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;2.3,3.1,4.3 0.5063993 0.3813045 0.2991145 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= 233 233 233 233 233 MxSgAt= 27 MxSgA2= 27. 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= 233 233 233 233 233 MxSgAt= 27 MxSgA2= 27. 1 -6.09731762e+00 1.47305180e+00 -3.89663795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 6 8 55 1 6 6 6 1 1 6 6 6 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.008850921 -0.008264646 0.000014090 -0.002465067 -0.012601156 -0.000753752 0.016262667 0.021603679 0.004166440 -0.004105798 -0.006490460 0.002045695 0.000539819 0.003681563 -0.005041255 -0.000890143 0.002249237 -0.000408874 -0.000337023 -0.000155703 0.000245307 0.001449571 -0.000001701 -0.000568744 -0.000188268 -0.000054884 -0.000302350 0.000419541 -0.000072305 0.000373231 0.000134775 0.000170344 0.000214957 -0.000068854 -0.000494806 -0.000164571 -0.000943995 0.000306477 -0.000473423 0.001423264 0.000671965 -0.000134160 -0.000813424 0.000198320 0.000115602 -0.000168574 -0.000040411 -0.000180826 0.000148848 -0.000007012 0.000223358 -0.000901529 -0.000639598 0.000097420 0.000009527 0.000278806 -0.000143018 0.000731181 0.000871445 -0.000210762 -0.000065865 0.000812026 -0.000388795 -0.000853696 -0.001048755 0.001236439 0.000098328 -0.000587117 -0.000056256 -0.000099496 -0.000211613 -0.000176601 0.000181946 -0.000077540 -0.000194721 -0.000841167 -0.000217588 0.000299901 0.000194351 0.000121433 0.000165668 0.021603679 0.003825449 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) Closed 1 1 1 -634.121199863862 -634.121506142998 -0.000306279136 -634.121510148935 -0.000004005937 -634.121511095617 -0.000000946682 -634.121511190010 -0.000000094394 -634.121511197696 -0.000000007685 -634.121511198770 -0.000000001074 -634.121511198869 -0.000000000099 -634.121511198857 0.000000000012 -634.121511199 9 6.154830769678e+02 -3.259482068436e+03 1.117810488378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884783089 LenY= 12884728359 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT22342.200S 2025-06-10T19:59:08.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C O Cs H C C C H H C C C H C H H H C H H H C H H H -0.624383 -0.698295 0.659976 -0.651886 0.851493 0.412412 0.176717 -0.277087 -0.319696 0.160585 0.164861 0.180429 0.161302 -0.281242 0.165585 -0.612648 0.187633 0.187248 0.208531 -0.612069 0.193458 0.196303 0.193751 -0.615216 0.206485 0.193701 0.192052 -0.00000 -19.19813 -19.13050 -19.12668 -10.33449 -10.25877 -10.25565 -10.25198 -10.24248 -10.24124 -10.23836 -10.23819 -10.22906 -10.21439 -1.05501 -0.99026 -0.95787 -0.93288 -0.86894 -0.79003 -0.78350 -0.70474 -0.68382 -0.67773 -0.57696 -0.57234 -0.53740 -0.50863 -0.50683 -0.50522 -0.49788 -0.48164 -0.43596 -0.43199 -0.42648 -0.41996 -0.41237 -0.40977 -0.40689 -0.40320 -0.39939 -0.39172 -0.38855 -0.36318 -0.35577 -0.33840 -0.33587 -0.33282 -0.27690 -0.24703 -0.24300 -0.23778 -0.22929 -0.20700 -0.05155 -0.03123 -0.02625 -0.01225 0.00541 0.01060 0.02672 0.03347 0.05157 0.12210 0.13510 0.13850 0.14365 0.15185 0.15288 0.16264 0.17700 0.18251 0.19305 0.19674 0.20334 0.20737 0.22241 0.25042 0.26297 0.27064 0.28439 0.29860 0.33988 0.34867 0.38323 0.38937 0.39631 0.43252 0.47190 0.50156 0.51733 0.54725 0.55469 0.56419 0.56895 0.57651 0.58961 0.59210 0.59585 0.60664 0.62883 0.64713 0.65713 0.66601 0.68224 0.71114 0.72381 0.72530 0.73653 0.74120 0.75131 0.75606 0.75820 0.77158 0.78328 0.80977 0.82899 0.83256 0.84142 0.86306 0.86393 0.87792 0.88378 0.89193 0.91112 0.91329 0.93251 0.94671 0.94918 0.96426 0.98725 0.99028 1.00571 1.00844 1.04902 1.08196 1.09457 1.12347 1.12887 1.15142 1.16901 1.18875 1.19202 1.20079 1.23239 1.26423 1.27802 1.30045 1.31941 1.36596 1.37687 1.39496 1.41550 1.41865 1.46839 1.49508 1.49535 1.50217 1.52753 1.56230 1.61704 1.74918 1.77251 1.78219 1.80316 1.81375 1.83663 1.84597 1.85088 1.87122 1.87796 1.88507 1.89162 1.89502 1.90424 1.92178 1.92761 1.93192 1.93809 1.96879 1.99218 2.00237 2.04379 2.05213 2.06956 2.08078 2.10807 2.13536 2.14276 2.19395 2.21470 2.23207 2.24593 2.26019 2.28397 2.29421 2.31101 2.32292 2.33820 2.36007 2.37416 2.37933 2.45397 2.54991 2.56365 2.64809 2.66594 2.67694 2.74790 2.80152 2.80485 2.81834 2.83352 2.83754 2.95656 2.96191 3.05235 3.05959 3.11462 3.21424 3.40157 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C O Cs H C C C H H C C C H C H H H C H H H C H H H -0.599037 -0.729330 0.716878 -0.641613 0.871288 0.417168 0.179172 -0.291547 -0.301354 0.149302 0.145794 0.163670 0.147391 -0.268347 0.169618 -0.609283 0.175291 0.179916 0.204007 -0.611856 0.158373 0.233204 0.192196 -0.606886 0.206648 0.177139 0.172198 -0.00000 -2.68633300e+00 4.36789242e+00 6.71997826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8280 11.1021 1.7080 13.1451 -115.4692 -93.6647 -93.7540 13.0799 7.2357 -3.9235 -14.5066 7.2979 7.2086 13.0799 7.2357 -3.9235 3.1101 184.3206 -2.4253 6.6162 80.8498 8.0554 17.0623 37.9161 -8.8075 -11.0464 -2656.0504 -1252.4431 -968.1156 117.4120 53.2270 149.7239 -36.2071 28.5913 -51.6137 -737.9113 -592.1904 -356.9279 -23.1182 -1.5921 10.3940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -634.1215112 7.122E-9 1.368E-5 -1.469943,-6.7394402,8.2093833,-11.242243,2.756923,5.2710129 C01 [X(C10H13Cs1O3)] -1.9556291 -4.5417462 -1.5147629 -0.000000932 -0.000013867 -0.000001861 0.000000118 0.000027206 0.000015716 -0.000038355 0.000063373 0.000019726 0.000031168 -0.000023242 0.000012570 -0.000011645 0.000009786 -0.000011312 -0.000008834 0.000007940 0.000017257 -0.000013634 -0.000005554 -0.000020560 0.000008447 0.000013245 -0.000009193 0.000013734 0.000017958 -0.000012588 0.000000294 -0.000012427 -0.000007990 -0.000003074 0.000000928 -0.000001772 -0.000005632 -0.000011789 0.000006162 0.000010821 -0.000015808 0.000000477 0.000003908 -0.000006551 0.000003067 -0.000004071 0.000002601 0.000008139 0.000006336 -0.000018615 -0.000009599 0.000004935 -0.000005426 -0.000018976 0.000002919 -0.000007393 -0.000023876 0.000004278 -0.000009721 -0.000019405 0.000002233 0.000002082 0.000008023 0.000003178 -0.000011396 0.000000402 -0.000006067 -0.000004466 0.000004291 0.000002938 -0.000011045 0.000003879 -0.000004802 -0.000001742 0.000001678 0.000000781 0.000000351 0.000012298 -0.000000450 0.000009562 0.000013139 0.000001409 0.000004010 0.000010306 301.0106499999999 AuxInfo=1/0/N:16,20,24,8,9,14,7,12,13;3,2,1,4;5/E:(1,2,3)(4,5,6)(7,8,9);(3,4);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.1,4-1;/rA:27nO1O3COCs3HC3C3C3HHC3C3C3HCHHHCHHHCHHH/rB:;s1s2;s3;s2s3s4;s2;;s7;s7;s8;s9;s8;s9;s12s13;s14;s7;s16;s16;s16;s12;s20;s20;s20;s13;s24;s24;s24;/rC:-2.1178,.994,-.8641;-3.187,-.1727,-2.4641;-2.0617,-.003,-1.5912;-1.2281,-.9202,-1.6991;-2.8965,-3.2789,-2.3449;-3.7194,.6193,-2.2948;-4.1197,-4.2157,1.3603;-2.9004,-3.5832,1.6212;-5.1233,-3.4912,.712;-2.1045,-4.1446,2.1172;-6.0795,-3.975,.4957;-2.68,-2.2475,1.2755;-4.9329,-2.1527,.3558;-3.7115,-1.5442,.6458;-3.5365,-.5058,.3497;-4.3541,-5.6319,1.7979;-5.1217,-6.1271,1.1887;-3.4366,-6.233,1.7463;-4.6999,-5.6705,2.841;-1.3629,-1.5757,1.5144;-.6584,-2.2353,2.0374;-.9222,-1.2605,.5549;-1.4861,-.6637,2.114;-5.9966,-1.3762,-.3632;-6.4489,-.6155,.2884;-5.5695,-.8386,-1.2223;-6.8073,-2.0227,-.7241;/R:/0/N:16,20,24,8,9,14,7,12,13;3,5,1,2,4/E:(1,2,3)(4,5,6)(7,8,9);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;2.3,3.1,4.3 Gaussian 16 GINC-AMD31 ALLEDOS opt freq ES64L-G16RevA.03 75 C1[X(C10H13CsO3)] RM06 GenECP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.0106499999999 AuxInfo=1/0/N:16,20,24,8,9,14,7,12,13;3,2,1,4;5/E:(1,2,3)(4,5,6)(7,8,9);(3,4);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.1,4-1;/rA:27nO1O3COCs3HC3C3C3HHC3C3C3HCHHHCHHHCHHH/rB:;s1s2;s3;s2s3s4;s2;;s7;s7;s8;s9;s8;s9;s12s13;s14;s7;s16;s16;s16;s12;s20;s20;s20;s13;s24;s24;s24;/rC:-2.1178,.994,-.8641;-3.187,-.1727,-2.4641;-2.0617,-.003,-1.5912;-1.2281,-.9202,-1.6991;-2.8965,-3.2789,-2.3449;-3.7194,.6193,-2.2948;-4.1197,-4.2157,1.3603;-2.9004,-3.5832,1.6212;-5.1233,-3.4912,.712;-2.1045,-4.1446,2.1172;-6.0795,-3.975,.4957;-2.68,-2.2475,1.2755;-4.9329,-2.1527,.3558;-3.7115,-1.5442,.6458;-3.5365,-.5058,.3497;-4.3541,-5.6319,1.7979;-5.1217,-6.1271,1.1887;-3.4366,-6.233,1.7463;-4.6999,-5.6705,2.841;-1.3629,-1.5757,1.5144;-.6584,-2.2353,2.0374;-.9222,-1.2605,.5549;-1.4861,-.6637,2.114;-5.9966,-1.3762,-.3632;-6.4489,-.6155,.2884;-5.5695,-.8386,-1.2223;-6.8073,-2.0227,-.7241;/R:/0/N:16,20,24,8,9,14,7,12,13;3,5,1,2,4/E:(1,2,3)(4,5,6)(7,8,9);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;2.3,3.1,4.3 opt freq Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 12 16 133 1 12 12 12 1 1 12 12 12 1 12 1 1 1 12 1 1 1 12 1 1 1 15.9949146 15.9949146 12.0000000 15.9949146 132.9054290 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 1 1 1 0 1 1 1 0 1 1 1 5.6000000 5.6000000 3.6000000 5.6000000 0.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Structure from the checkpoint file: "/scratch/uabbnc/alledos/353440/Gau-28108.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 5 5 7 7 7 8 8 9 9 12 12 13 13 14 16 16 16 20 20 20 24 24 24 3 3 5 6 4 5 5 9 13 8 9 16 10 12 11 13 14 20 14 24 15 17 18 19 21 22 23 25 26 27 1.2352 1.4342 3.122 0.9692 1.244 3.4635 2.9604 3.7879 3.565 1.3982 1.3973 1.5007 1.093 1.3972 1.0933 1.3981 1.3983 1.4977 1.3951 1.5005 1.0939 1.098 1.0981 1.0997 1.0977 1.1019 1.0983 1.099 1.0998 1.098 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|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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 5 1 1 1 2 2 2 2 3 3 4 4 8 8 9 7 7 10 5 5 7 7 11 8 8 14 5 5 9 9 14 12 12 13 7 7 7 17 17 18 12 12 12 21 21 22 13 13 13 25 25 26 2 2 3 3 3 3 5 5 5 5 5 5 5 7 7 7 8 8 8 9 9 9 9 9 12 12 12 13 13 13 13 13 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 6 6 2 4 5 4 4 9 13 9 13 9 13 9 16 16 10 12 12 7 11 11 13 13 14 20 20 14 24 14 24 24 13 15 15 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 103.1825 149.0306 114.7131 132.575 151.7033 112.6872 42.9501 91.8272 70.2131 91.0951 70.9772 101.5332 84.5472 118.5803 120.5781 120.8254 119.1651 121.5928 119.2388 88.9252 112.2941 119.3756 121.1152 119.5004 118.4192 121.8775 119.6629 78.178 101.8525 118.9413 121.398 119.6367 121.3345 118.7747 119.8616 111.9016 111.8638 111.0335 108.1303 106.8969 106.7408 111.7629 109.9447 111.1575 109.2761 108.1098 106.4218 111.461 110.6104 112.1012 106.5411 107.3688 108.5277 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|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|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|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|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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 6 6 6 6 1 1 2 2 3 3 4 4 2 2 3 3 4 4 9 9 16 16 8 8 8 16 16 16 8 8 8 9 9 9 7 7 10 10 7 7 11 11 8 8 20 20 8 8 8 14 14 14 5 5 9 9 24 24 5 5 5 9 9 9 14 14 14 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 8 8 8 8 9 9 9 9 9 9 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 20 20 20 20 20 20 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 1 4 4 9 13 9 13 7 11 7 11 7 11 14 24 14 24 14 24 10 12 10 12 5 11 13 5 11 13 17 18 19 17 18 19 14 20 14 20 14 24 14 24 13 15 13 15 21 22 23 21 22 23 12 15 12 15 12 15 25 26 27 25 26 27 25 26 27 3.6878 -177.8874 -135.0269 -29.9975 -31.2431 2.8847 11.0247 -126.9726 111.523 -102.5189 135.9767 -84.7808 153.7148 -63.2916 54.8917 -37.3498 80.8335 -21.6286 96.5547 -179.2816 1.3825 2.1694 -177.1665 64.4641 179.6053 -1.4754 -116.9906 -1.8494 177.0699 -155.6047 -34.0913 85.0405 25.8791 147.3924 -93.4757 -0.4439 -178.1227 -179.7793 2.5419 0.6354 178.8461 179.5533 -2.236 -0.4352 -178.464 177.2965 -0.7324 -3.7725 117.7615 -124.6626 178.5769 -59.8892 57.6867 -80.8743 97.1334 0.3411 178.3488 -177.9017 0.106 -155.3426 -37.0041 84.2703 109.4835 -132.178 -10.9036 -72.318 46.0205 167.2949 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|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|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|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|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|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|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. 0.00017 0.00063 0.00104 0.00195 0.00320 0.00519 0.00713 0.00980 0.01235 0.01417 0.01528 0.01597 0.01736 0.01871 0.01890 0.01956 0.02115 0.02264 0.02446 0.02680 0.03438 0.04417 0.04619 0.04784 0.05430 0.05637 0.05781 0.05861 0.06191 0.08484 0.11581 0.12095 0.12185 0.12335 0.12521 0.13170 0.13953 0.14124 0.14243 0.14360 0.14583 0.15517 0.15646 0.16621 0.17026 0.17766 0.18619 0.19804 0.21803 0.24777 0.29028 0.30228 0.31958 0.32736 0.32781 0.33484 0.33513 0.33606 0.33832 0.33878 0.33981 0.34158 0.34346 0.34547 0.34979 0.35189 0.35477 0.39435 0.44004 0.46647 0.48078 0.51386 0.52010 0.62536 0.82933 Angle between quadratic step and forces= 82.68 degrees. 1 2 3 0.00421484 0.00001815 0.00000000 0.00001937 0.00000199 0.00000199 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.33425 2.71032 5.89970 1.83158 2.35085 6.54514 5.59433 7.15805 6.73683 2.64218 2.64053 2.83583 2.06542 2.64023 2.06598 2.64203 2.64248 2.83029 2.63630 2.83546 2.06714 2.07483 2.07508 2.07805 2.07431 2.08221 2.07557 2.07689 2.07824 2.07487 1.80088 2.60107 2.00212 2.31387 2.64772 1.96676 0.74962 1.60269 1.22545 1.58991 1.23879 1.77209 1.47563 2.06962 2.10449 2.10880 2.07982 2.12219 2.08111 1.55204 1.95990 2.08350 2.11386 2.08568 2.06680 2.12716 2.08851 1.36446 1.77766 2.07592 2.11879 2.08805 2.11769 2.07301 2.09198 1.95305 1.95239 1.93790 1.88723 1.86570 1.86298 1.95063 1.91890 1.94006 1.90723 1.88687 1.85741 1.94536 1.93052 1.95654 1.85949 1.87394 1.89417 0.06436 -3.10472 -2.35666 -0.52356 -0.54529 0.05035 0.19242 -2.21609 1.94644 -1.78929 2.37324 -1.47970 2.68283 -1.10465 0.95804 -0.65188 1.41081 -0.37749 1.68520 -3.12905 0.02413 0.03786 -3.09214 1.12511 3.13470 -0.02575 -2.04187 -0.03228 3.09045 -2.71581 -0.59501 1.48424 0.45168 2.57248 -1.63146 -0.00775 -3.10883 -3.13774 0.04437 0.01109 3.12145 3.13380 -0.03903 -0.00760 -3.11479 3.09441 -0.01278 -0.06584 2.05533 -2.17577 3.11675 -1.04526 1.00682 -1.41152 1.69530 0.00595 3.11277 -3.10497 0.00185 -2.71124 -0.64584 1.47079 1.91085 -2.30694 -0.19030 -1.26219 0.80321 2.91985 -0.00003 -0.00001 0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -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 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00009 0.00021 -0.00269 -0.00002 0.00003 0.00136 0.00051 -0.01006 -0.01041 0.00003 -0.00009 0.00002 -0.00000 -0.00013 0.00003 0.00004 0.00002 -0.00009 -0.00010 0.00008 -0.00006 -0.00000 -0.00000 -0.00001 -0.00001 -0.00005 -0.00003 0.00003 -0.00005 0.00005 0.00002 0.00174 -0.00003 0.00007 0.00295 -0.00004 0.00022 0.00207 0.00142 0.00039 0.00039 -0.00197 -0.00122 -0.00004 -0.00012 0.00016 -0.00007 0.00008 -0.00001 0.00419 -0.00425 0.00004 -0.00002 -0.00002 -0.00005 0.00002 0.00002 0.00487 -0.00427 0.00004 -0.00018 0.00016 -0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00005 -0.00001 0.00002 0.00003 0.00002 -0.00042 0.00007 0.00005 0.00016 0.00014 0.00006 0.00012 -0.00009 0.00006 -0.00031 0.00017 -0.00032 -0.00021 -0.00293 -0.00819 -0.00671 -0.00781 -0.00626 0.00563 0.00459 0.00552 0.00448 0.00676 0.00572 0.00342 0.00473 0.00323 0.00454 0.00456 0.00587 -0.00005 0.00012 0.00012 0.00028 0.00259 0.00019 0.00026 0.00243 0.00002 0.00010 -0.00069 -0.00069 -0.00071 -0.00052 -0.00052 -0.00054 -0.00030 -0.00013 -0.00014 0.00003 -0.00044 -0.00006 -0.00037 0.00002 0.00012 0.00045 -0.00005 0.00028 -0.00315 -0.00336 -0.00341 -0.00297 -0.00319 -0.00323 -0.00243 -0.00277 0.00025 -0.00008 -0.00013 -0.00046 -0.01016 -0.00998 -0.00974 -0.00722 -0.00704 -0.00680 -0.00683 -0.00665 -0.00641 -0.00009 0.00022 -0.00269 -0.00002 0.00004 0.00136 0.00051 -0.01006 -0.01041 0.00003 -0.00009 0.00002 -0.00000 -0.00013 0.00003 0.00004 0.00002 -0.00009 -0.00010 0.00008 -0.00006 -0.00000 -0.00000 -0.00001 -0.00001 -0.00005 -0.00003 0.00003 -0.00005 0.00005 0.00001 0.00174 -0.00003 0.00007 0.00295 -0.00004 0.00022 0.00207 0.00142 0.00039 0.00040 -0.00197 -0.00122 -0.00004 -0.00012 0.00016 -0.00007 0.00008 -0.00001 0.00420 -0.00425 0.00004 -0.00002 -0.00002 -0.00005 0.00002 0.00002 0.00487 -0.00428 0.00003 -0.00019 0.00016 -0.00000 0.00000 -0.00001 0.00005 -0.00004 -0.00005 -0.00001 0.00002 0.00003 0.00002 -0.00042 0.00007 0.00005 0.00016 0.00014 0.00006 0.00012 -0.00009 0.00006 -0.00031 0.00017 -0.00032 -0.00021 -0.00293 -0.00819 -0.00671 -0.00781 -0.00626 0.00563 0.00460 0.00552 0.00449 0.00675 0.00572 0.00343 0.00473 0.00323 0.00454 0.00456 0.00586 -0.00005 0.00012 0.00012 0.00028 0.00259 0.00019 0.00026 0.00243 0.00002 0.00010 -0.00069 -0.00069 -0.00071 -0.00052 -0.00052 -0.00054 -0.00030 -0.00013 -0.00014 0.00003 -0.00044 -0.00005 -0.00037 0.00002 0.00012 0.00045 -0.00005 0.00028 -0.00315 -0.00336 -0.00341 -0.00297 -0.00319 -0.00323 -0.00243 -0.00276 0.00025 -0.00008 -0.00013 -0.00046 -0.01016 -0.00998 -0.00974 -0.00722 -0.00704 -0.00680 -0.00683 -0.00665 -0.00641 2.33416 2.71053 5.89701 1.83156 2.35089 6.54650 5.59484 7.14799 6.72642 2.64221 2.64044 2.83584 2.06541 2.64011 2.06601 2.64207 2.64250 2.83021 2.63620 2.83555 2.06708 2.07483 2.07508 2.07804 2.07431 2.08216 2.07553 2.07691 2.07819 2.07492 1.80089 2.60282 2.00209 2.31394 2.65067 1.96673 0.74984 1.60475 1.22687 1.59030 1.23918 1.77012 1.47441 2.06958 2.10436 2.10896 2.07975 2.12227 2.08110 1.55623 1.95565 2.08354 2.11384 2.08566 2.06676 2.12719 2.08853 1.36934 1.77339 2.07595 2.11861 2.08822 2.11769 2.07301 2.09197 1.95310 1.95235 1.93785 1.88722 1.86572 1.86301 1.95065 1.91848 1.94013 1.90728 1.88703 1.85755 1.94542 1.93063 1.95644 1.85955 1.87363 1.89433 0.06404 -3.10494 -2.35959 -0.53175 -0.55200 0.04253 0.18616 -2.21046 1.95104 -1.78378 2.37773 -1.47296 2.68855 -1.10122 0.96277 -0.64864 1.41535 -0.37293 1.69106 -3.12910 0.02425 0.03798 -3.09186 1.12770 3.13489 -0.02549 -2.03945 -0.03226 3.09055 -2.71650 -0.59569 1.48352 0.45116 2.57196 -1.63200 -0.00805 -3.10896 -3.13788 0.04440 0.01065 3.12140 3.13343 -0.03900 -0.00748 -3.11434 3.09436 -0.01250 -0.06899 2.05196 -2.17918 3.11378 -1.04845 1.00359 -1.41396 1.69253 0.00620 3.11269 -3.10510 0.00139 -2.72140 -0.65582 1.46105 1.90363 -2.31398 -0.19711 -1.26902 0.79656 2.91343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.030288 0.004220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.868909e-07 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0.000000 2.250369 0.000000 1.235230 1.434238 0.000000 2.269941 2.231808 1.244019 0.000000 4.588679 3.121985 3.463540 2.960393 0.000000 2.180014 0.969229 1.905382 2.988530 3.984381 0.000000 6.007977 5.642819 5.540163 5.346174 4.012721 6.074286 0.000000 5.266794 5.329425 4.882661 4.573001 3.977693 5.802288 1.398182 0.000000 5.624362 4.984873 5.181276 5.253185 3.787878 5.282766 1.397309 2.403463 0.000000 5.940777 6.159184 5.559371 5.072383 4.613734 6.690902 2.153821 1.092972 3.393340 0.000000 6.498846 5.620036 6.022901 6.138862 4.322646 5.870672 2.155557 3.395205 1.093271 4.296379 0.000000 3.924423 4.306556 3.692985 3.566233 3.770616 4.695346 2.440022 1.397151 2.798972 2.153694 3.892236 0.000000 4.394791 3.862703 4.081177 4.412170 3.564976 4.022720 2.434385 2.789014 1.398103 3.881985 2.157614 2.435262 0.000000 3.355812 3.439074 3.178228 3.472029 3.552105 3.650703 2.795409 2.401453 2.405952 3.392595 3.396964 1.398338 1.395068 0.000000 2.394761 2.854867 2.488927 3.114099 3.919210 2.879671 3.889108 3.389970 3.400322 4.291350 4.304002 2.150473 2.159268 1.093881 0.000000 7.482543 7.023448 6.958809 6.648362 4.982320 7.498654 1.500655 2.518258 2.520599 2.715610 2.723602 3.811730 3.810411 4.295310 5.389139 0.000000 7.996608 7.248444 7.388859 7.114126 5.054661 7.721019 2.164870 3.404776 2.678626 3.727668 2.455399 4.584774 4.065084 4.825594 5.900493 1.097955 0.000000 7.796278 7.383534 7.200131 6.706288 5.075056 7.960164 2.164505 2.706404 3.381172 2.504670 3.694265 4.083865 4.563024 4.824094 5.895904 1.098087 1.778102 0.000000 8.050477 7.788392 7.663256 7.431814 5.988804 8.179236 2.155405 3.013845 3.075996 3.096502 3.206063 4.271743 4.313433 4.777340 5.851087 1.099656 1.765388 1.763709 0.000000 3.581923 4.596088 3.550546 3.282458 4.488521 4.988117 3.820154 2.530888 4.295817 2.740935 5.389030 1.497727 3.797403 2.504293 2.688079 5.047815 5.911829 5.103397 5.446401 0.000000 4.580039 5.559800 4.485437 4.001982 5.030139 6.023837 4.044836 2.648814 4.823807 2.396414 5.898458 2.160366 4.594069 3.425702 3.758032 5.025107 5.982169 4.876905 5.364655 1.097678 0.000000 2.919904 3.927736 2.735996 2.300043 4.047280 4.413535 4.427833 3.231842 4.759203 3.486596 5.828410 2.140829 4.113559 2.805154 2.728770 5.694866 6.459136 5.697982 6.240611 1.101859 1.793751 0.000000 3.466390 4.908450 3.807391 3.830396 5.358147 5.106022 4.485634 3.281247 4.815609 3.535415 5.889308 2.153374 4.145949 2.807735 2.709593 5.745284 6.627382 5.912426 5.993794 1.098342 1.777854 1.762022 0.000000 4.573065 3.708876 4.344757 4.972985 4.142195 3.591419 3.815231 4.288955 2.528221 5.381875 2.738376 3.800590 1.500462 2.503561 2.705159 5.047677 5.073934 5.881515 5.512721 5.003622 5.915791 5.158061 5.195066 0.000000 4.762034 4.290989 4.812082 5.594630 5.162146 3.955738 4.419952 4.814145 3.194762 5.888395 3.386164 4.224119 2.160084 2.912691 2.915183 5.641917 5.740192 6.538825 5.926954 5.319118 6.262001 5.570637 5.288214 1.099042 0.000000 3.924342 2.767965 3.624768 4.368203 3.789424 2.588118 4.491810 4.768883 3.313107 5.838468 3.612319 4.071048 2.150022 2.727579 2.591349 5.794311 5.829330 6.516221 6.372946 5.072311 6.057626 4.993381 5.275965 1.099758 1.762268 0.000000 5.577704 4.422274 5.229900 5.770036 4.415802 4.356826 4.046897 4.816621 2.656077 5.889982 2.414398 4.591737 2.167172 3.419020 3.761979 5.040351 4.831795 5.932245 5.518927 5.903612 6.743872 6.070539 6.182022 1.097974 1.770283 1.783932 0.000000 C10H13CsO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.0106499999999 AuxInfo=1/0/N:16,20,24,8,9,14,7,12,13;3,2,1,4;5/E:(1,2,3)(4,5,6)(7,8,9);(3,4);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.1,4-1;/rA:27nO1O3COCs3HC3C3C3HHC3C3C3HCHHHCHHHCHHH/rB:;s1s2;s3;s2s3s4;s2;;s7;s7;s8;s9;s8;s9;s12s13;s14;s7;s16;s16;s16;s12;s20;s20;s20;s13;s24;s24;s24;/rC:2.7043,-2.3632,.1112;2.6072,-.3209,1.0513;2.5538,-1.1578,-.1123;2.3311,-.5165,-1.1548;.6033,1.702,-.229;2.8179,-.9446,1.7626;-2.9091,-.236,-.1337;-2.2206,-.9557,-1.115;-2.3747,-.185,1.1564;-2.6238,-.9921,-2.1302;-2.899,.3794,1.9321;-1.0374,-1.6401,-.8257;-1.1938,-.8615,1.4765;-.5393,-1.5858,.4798;.4,-2.0985,.7068;-4.2109,.4384,-.454;-4.4135,1.2796,.2218;-4.2333,.8154,-1.4851;-5.0531,-.2617,-.3543;-.2727,-2.3787,-1.8806;-.7916,-2.3599,-2.8477;.7298,-1.9365,-1.9971;-.118,-3.4283,-1.5965;-.6006,-.7902,2.8528;-.7,-1.7475,3.3836;.476,-.5721,2.7996;-1.0822,-.0211,3.4709;/R:/0/N:16,20,24,8,9,14,7,12,13;3,5,1,2,4/E:(1,2,3)(4,5,6)(7,8,9);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;2.3,3.1,4.3 0.5063993 0.3813045 0.2991145 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= 233 233 233 233 233 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -634.121511198876 -634.121511199 1 6.154830814710e+02 -3.259482055756e+03 1.117810471194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884783089 LenY= 12884728359 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8495 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=329443787. 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= 24310 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.05D-14 1.19D-09 XBig12= 1.15D+02 4.62D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.05D-14 1.19D-09 XBig12= 1.58D+01 8.39D-01. 81 vectors produced by pass 2 Test12= 1.05D-14 1.19D-09 XBig12= 1.36D-01 7.46D-02. 81 vectors produced by pass 3 Test12= 1.05D-14 1.19D-09 XBig12= 8.45D-04 5.04D-03. 81 vectors produced by pass 4 Test12= 1.05D-14 1.19D-09 XBig12= 2.78D-06 1.82D-04. 73 vectors produced by pass 5 Test12= 1.05D-14 1.19D-09 XBig12= 4.22D-09 5.93D-06. 20 vectors produced by pass 6 Test12= 1.05D-14 1.19D-09 XBig12= 4.91D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 1.05D-14 1.19D-09 XBig12= 5.38D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 501 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.286 -31.696 115.011 10.755 12.831 154.242 167.522 -40.485 151.112 13.075 11.882 195.182 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT1254.600S 2025-06-10T19:59:54.000 -19.19813 -19.13050 -19.12668 -10.33449 -10.25877 -10.25566 -10.25198 -10.24248 -10.24124 -10.23836 -10.23819 -10.22906 -10.21439 -1.05501 -0.99026 -0.95787 -0.93288 -0.86894 -0.79003 -0.78350 -0.70474 -0.68382 -0.67773 -0.57696 -0.57234 -0.53740 -0.50863 -0.50683 -0.50522 -0.49788 -0.48164 -0.43596 -0.43199 -0.42648 -0.41996 -0.41237 -0.40977 -0.40689 -0.40320 -0.39939 -0.39172 -0.38855 -0.36318 -0.35577 -0.33840 -0.33587 -0.33282 -0.27690 -0.24703 -0.24300 -0.23778 -0.22929 -0.20700 -0.05155 -0.03123 -0.02625 -0.01225 0.00541 0.01060 0.02672 0.03347 0.05157 0.12210 0.13510 0.13850 0.14365 0.15185 0.15288 0.16264 0.17700 0.18251 0.19305 0.19674 0.20334 0.20737 0.22241 0.25042 0.26297 0.27064 0.28439 0.29860 0.33988 0.34867 0.38323 0.38937 0.39631 0.43252 0.47190 0.50156 0.51733 0.54725 0.55469 0.56419 0.56895 0.57651 0.58961 0.59210 0.59585 0.60664 0.62883 0.64713 0.65713 0.66601 0.68224 0.71114 0.72381 0.72530 0.73653 0.74120 0.75131 0.75606 0.75820 0.77158 0.78328 0.80977 0.82899 0.83256 0.84142 0.86306 0.86393 0.87792 0.88378 0.89193 0.91112 0.91329 0.93251 0.94671 0.94918 0.96426 0.98725 0.99028 1.00571 1.00844 1.04902 1.08196 1.09457 1.12347 1.12887 1.15142 1.16901 1.18875 1.19202 1.20079 1.23239 1.26423 1.27802 1.30045 1.31941 1.36596 1.37687 1.39496 1.41550 1.41865 1.46839 1.49508 1.49535 1.50217 1.52753 1.56230 1.61704 1.74918 1.77251 1.78219 1.80316 1.81374 1.83663 1.84597 1.85088 1.87122 1.87796 1.88507 1.89162 1.89502 1.90424 1.92178 1.92761 1.93192 1.93809 1.96879 1.99218 2.00237 2.04379 2.05213 2.06956 2.08078 2.10807 2.13536 2.14276 2.19395 2.21470 2.23207 2.24593 2.26019 2.28397 2.29421 2.31101 2.32292 2.33820 2.36007 2.37416 2.37933 2.45397 2.54991 2.56365 2.64809 2.66594 2.67694 2.74790 2.80152 2.80485 2.81834 2.83352 2.83754 2.95656 2.96191 3.05235 3.05959 3.11462 3.21424 3.40157 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C O Cs H C C C H H C C C H C H H H C H H H C H H H -0.599037 -0.729331 0.716878 -0.641613 0.871288 0.417169 0.179172 -0.291547 -0.301354 0.149302 0.145794 0.163669 0.147391 -0.268347 0.169618 -0.609283 0.175291 0.179916 0.204006 -0.611856 0.158373 0.233204 0.192196 -0.606885 0.206648 0.177139 0.172198 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 8 9 12 13 14 16 20 24 O O C O Cs C C C C C C C C C -0.599037 -0.312163 0.716878 -0.641613 0.871288 0.179172 -0.142245 -0.155560 0.163669 0.147391 -0.098729 -0.050069 -0.028082 -0.050901 -0.00000 -2.68633390e+00 4.36789432e+00 6.71997043e-01 1.41285665e+02 -3.16963993e+01 1.15010903e+02 1.07545254e+01 1.28310577e+01 1.54241787e+02 -14.6371 -11.1033 -0.0010 -0.0007 0.0002 6.6928 25.5348 48.7139 52.7163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5035 48.4680 52.0195 60.2700 83.2251 95.4919 97.3854 116.8300 128.9759 138.3303 160.3921 185.4952 194.0709 240.4285 249.8646 274.0729 287.1766 463.3844 516.7446 518.2630 532.5472 537.1607 557.1937 577.8464 587.0080 654.6561 706.0722 834.3425 852.5527 880.6849 906.2584 954.5334 959.3774 995.8985 1008.7628 1030.3386 1039.7535 1048.9395 1053.5296 1059.5658 1073.0736 1190.6445 1199.5144 1204.6533 1303.6766 1345.5367 1371.1359 1382.1509 1414.7831 1418.4493 1427.1161 1463.1051 1465.5138 1475.6126 1477.7013 1478.5792 1490.0164 1517.4030 1520.8944 1671.0897 1672.3932 1894.1385 3017.7189 3028.3411 3029.5644 3098.8134 3100.2416 3103.8707 3118.9715 3119.2361 3120.9261 3139.3309 3143.7351 3159.2456 3796.6762 4.7670 5.2072 4.3279 11.0965 6.4169 1.0726 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