Gaussian 09 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 39 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethanol) nosymm scf=maxcyc=512 332.22499999999985 0 2 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0011,-.0201,.9997;-.019,-1.1667,.1161;-.0123,-.7094,-1.239;-.1105,-2.542,.3872;-.0554,-1.598,-2.2965;-.1484,-3.4433,-.6716;-.1671,-2.9088,1.4055;-.1132,-2.9654,-1.9886;-.053,-1.2728,-3.3295;-.2133,-4.5089,-.4943;-.0032,-.0467,2.4499;-.7538,.8903,3.1963;.7425,-1.0115,3.1638;-.7592,.8545,4.5847;-1.3739,1.6141,2.6776;.7412,-1.028,4.5533;1.3599,-1.7201,2.6215;-.0081,-.0987,5.2921;-1.363,1.5727,5.1335;1.3367,-1.771,5.0775;.0204,1.1589,.1598;.1082,2.5233,.4825;.0214,.7526,-1.2115;.1506,3.4634,-.5418;.1579,2.8521,1.514;.0693,1.6801,-2.2348;.1235,3.0351,-1.876;.0726,1.3936,-3.2791;.2126,4.5218,-.3245;.0124,-.1035,6.7995;.7599,.6064,7.1784;-.9563,.1955,7.2134;.269,-1.0913,7.1948;.169,4.0362,-2.9364;.1579,3.6457,-4.1091;.216,5.2288,-2.6161;-.1545,-3.9265,-3.0857;-.2021,-5.13,-2.8099;-.1394,-3.4929,-4.2431; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-124453.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=ethano 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2201,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single point 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 14 16 16 14 16 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 14.0030740 15.9949146 15.9949146 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 1 2 0 0 2 0 0 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 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 /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 650 RedAO= T EigKep= 1.18D-06 NBF= 650 NBsUse= 640 1.00D-06 EigRej= 9.10D-07 NBFU= 640 Grimme-D3 -0.0384137428 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999985 AuxInfo=1/0/N:30,14,16,12,13,6,24,4,22,5,26,18,11,8,27,2,21,3,23,1,37,34,38,39,35,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(21,22)(23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:39nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHNO1O1NO1O1/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s34;s34;s8;s37;s37;/rC:-.0011,-.0201,.9997;-.019,-1.1667,.1161;-.0123,-.7094,-1.239;-.1105,-2.542,.3872;-.0554,-1.598,-2.2965;-.1484,-3.4433,-.6716;-.1671,-2.9088,1.4055;-.1132,-2.9654,-1.9886;-.053,-1.2728,-3.3295;-.2133,-4.5089,-.4943;-.0032,-.0467,2.4499;-.7538,.8903,3.1963;.7425,-1.0115,3.1638;-.7592,.8545,4.5847;-1.3739,1.6141,2.6776;.7412,-1.028,4.5533;1.3599,-1.7201,2.6215;-.0081,-.0987,5.2921;-1.363,1.5727,5.1336;1.3367,-1.771,5.0775;.0204,1.1589,.1598;.1082,2.5233,.4825;.0214,.7526,-1.2115;.1506,3.4634,-.5418;.1579,2.8521,1.514;.0693,1.6801,-2.2348;.1235,3.0351,-1.876;.0726,1.3935,-3.2791;.2126,4.5218,-.3244;.0125,-.1035,6.7996;.7599,.6064,7.1784;-.9563,.1955,7.2134;.269,-1.0913,7.1948;.169,4.0362,-2.9364;.1579,3.6457,-4.1092;.216,5.2288,-2.6161;-.1545,-3.9265,-3.0857;-.2021,-5.13,-2.8099;-.1394,-3.4929,-4.2431; 0.000000 1.447667 0.000000 2.342463 1.430263 0.000000 2.597541 1.404773 2.452156 0.000000 3.654842 2.451176 1.381968 2.845506 0.000000 3.812219 2.412458 2.795467 1.390982 2.460487 0.000000 2.921752 2.172362 3.443081 1.083752 3.928812 2.144851 0.000000 4.197305 2.770215 2.379419 2.413307 1.402800 1.401489 3.395028 0.000000 4.507093 3.447428 2.165447 3.927915 1.082957 3.432848 5.010950 2.160185 0.000000 4.735656 3.403031 3.877039 2.157842 3.427284 1.082238 2.484310 2.150701 4.305399 0.000000 1.450490 2.588696 3.748030 3.239267 4.993822 4.615379 3.051082 5.313349 5.908275 5.350130 0.000000 2.494040 3.776045 4.772911 4.481692 6.070438 5.840124 4.240797 6.493075 6.910549 6.562334 1.413627 0.000000 2.493806 3.145161 4.477223 3.283135 5.549366 4.627848 2.741939 5.576455 6.547024 5.150391 1.412984 2.420113 0.000000 3.767203 4.959968 6.076134 5.438370 7.339029 6.817085 4.961875 7.630039 8.225484 7.406779 2.437383 1.388914 2.784995 0.000000 2.714849 4.016163 4.753148 4.910709 6.066105 6.188345 4.850851 6.658406 6.794402 6.992753 2.165357 1.085070 3.407241 2.142860 0.000000 3.767643 4.503997 5.849845 4.513762 6.919558 5.824524 3.777732 6.876114 7.926525 6.205379 2.437473 2.785035 1.389670 2.407447 3.869413 0.000000 2.715271 2.912849 4.219988 2.798147 5.119126 4.011107 2.285452 4.997433 6.132791 4.467760 2.165135 3.407681 1.085030 3.869521 4.312025 2.143305 0.000000 4.293141 5.285042 6.559636 5.480711 7.735489 6.839003 4.798722 7.825493 8.701311 7.278385 2.842651 2.434509 2.434447 1.404697 3.410970 1.403837 3.410634 0.000000 4.634698 5.872405 6.902324 6.405242 8.183464 7.767558 5.950814 8.537071 9.024192 8.365423 3.416602 2.142401 3.871866 1.087020 2.456327 3.395237 4.956504 2.157413 0.000000 4.635046 5.178628 6.545615 4.968622 7.506275 6.168803 4.127879 7.311558 8.535626 6.398726 3.416500 3.871903 2.142934 3.395396 4.956346 1.086936 2.456599 2.156628 4.297856 0.000000 1.447685 2.326314 2.334128 3.710183 3.693199 4.679668 4.258221 4.652208 4.253666 5.710168 2.588166 3.145050 3.775670 4.503322 2.913854 4.960307 4.017786 5.284186 5.179095 5.873664 0.000000 2.597723 3.710301 3.664437 5.070913 4.973387 6.082536 5.516769 6.023343 5.382123 7.106960 3.238531 3.282364 4.481791 4.512788 2.800329 5.439091 4.914102 5.479109 4.969949 6.408099 1.404787 0.000000 2.342381 2.334038 1.462583 3.664373 2.590063 4.233817 4.504368 3.800680 2.931493 5.315298 3.747711 4.477484 4.772274 5.849378 4.220657 6.076284 4.753670 6.559116 6.545871 6.902830 1.430213 2.452019 0.000000 3.812399 4.679739 4.233787 6.082521 5.360928 6.914386 6.670686 6.594879 5.499482 7.980781 4.614714 4.627311 5.840145 5.823715 4.013622 6.817793 6.191797 6.837317 6.170574 7.770633 2.412544 1.391032 2.795341 0.000000 2.922249 4.258699 4.504728 5.517129 5.862552 6.671043 5.771086 6.795992 6.365463 7.639112 3.050449 2.740381 4.241626 3.776336 2.287643 4.963146 4.855579 4.796758 4.129312 5.954911 2.172540 1.083826 3.443121 2.144830 0.000000 3.654786 3.693072 2.589912 4.973287 3.281026 5.360920 5.862167 4.655542 3.151620 6.435257 4.993373 5.549536 6.069791 6.919059 5.120430 7.339179 6.067176 7.734614 7.507028 8.184462 2.451171 2.845364 1.381944 2.460301 3.928759 0.000000 4.197521 4.652296 3.800671 6.023386 4.655573 6.594951 6.795725 6.006182 4.549903 7.676859 5.312919 5.576473 6.492864 6.875641 4.999671 7.630590 6.660923 7.824278 7.313128 8.539357 2.770440 2.413410 2.379477 1.401477 3.395100 1.402763 0.000000 4.506894 4.253347 2.931109 5.381866 3.151375 5.499323 6.364973 4.549722 2.669753 6.532663 5.907812 6.547255 6.909697 7.926036 6.133802 8.225451 6.794815 8.700535 8.536162 9.024687 3.447338 3.927755 2.165335 3.432677 5.010884 1.082930 2.160112 0.000000 4.735812 5.710248 5.315282 7.106946 6.435288 7.980794 7.638735 7.676814 6.532848 9.042337 5.349316 5.149431 6.562500 6.204287 4.470376 7.407574 6.996891 7.276220 6.400743 8.369209 3.403065 2.157822 3.876921 1.082237 2.484099 3.427150 2.150696 4.305312 0.000000 5.800466 6.767543 8.061421 6.861441 9.218296 8.185254 6.082586 9.243299 10.196533 8.524039 4.350006 3.815558 3.817914 2.533522 4.675731 2.535983 4.678140 1.507583 2.734401 2.738553 6.758659 6.842086 8.056624 8.163203 6.057523 9.208884 9.226460 10.189417 8.496149 0.000000 6.256791 7.322955 8.554523 7.535866 9.762052 8.879561 6.822135 9.876919 10.705474 9.272707 4.833922 4.269531 4.328390 3.016002 5.081874 3.092277 5.151432 2.155180 3.101881 3.224622 7.078974 6.995272 8.423526 8.254421 6.122951 9.499321 9.395984 10.509560 8.480698 1.098191 0.000000 6.290349 7.287306 8.552949 7.403053 9.719374 8.721579 6.632540 9.766197 10.682873 9.060427 4.863863 4.081799 4.554329 2.717185 4.770753 3.384362 5.488085 2.162593 2.527416 3.699534 7.185717 7.201148 8.499650 8.488116 6.386076 9.618919 9.583613 10.610669 8.769389 1.095013 1.765021 0.000000 6.292857 7.084960 8.447186 6.970783 9.510413 8.221121 6.083566 9.380527 10.530819 8.428256 4.866128 4.578374 4.059560 3.414102 5.515751 2.684113 4.743478 2.163879 3.742872 2.466795 7.390282 7.625381 8.609694 8.978623 6.916257 9.830467 9.966327 10.766456 9.383478 1.094471 1.767305 1.776897 0.000000 5.654716 6.035230 5.043288 7.375531 5.674889 7.821310 8.197452 7.071094 5.328171 8.895467 6.761143 6.953983 7.938589 8.219019 6.305939 9.059246 8.089766 9.210740 8.575585 9.965434 4.229434 3.739216 3.712109 2.462209 4.605285 2.460428 1.459080 2.666561 2.657084 10.580681 10.696815 10.910369 11.355344 0.000000 6.289972 6.406525 5.218544 7.653605 5.552247 7.884404 8.571930 6.948116 4.984352 8.927617 7.528722 7.860800 8.656037 9.176873 7.248045 9.860126 8.691293 10.120862 9.593657 10.729598 4.942417 4.727107 4.097010 3.571979 5.678895 2.717494 2.315413 2.401759 3.885173 11.535913 11.705034 11.888869 12.256898 1.236100 0.000000 6.377459 6.958637 6.100004 8.337401 6.839633 8.894832 9.085139 8.224724 6.546100 9.975402 7.317369 7.317525 8.522085 8.481577 6.604358 9.530154 8.776581 9.537941 8.713078 10.461559 4.930352 4.114951 4.695465 2.724585 4.765492 3.572140 2.317032 3.894754 2.398254 10.822626 10.844094 11.105292 11.670520 1.235697 2.176839 0.000000 5.654521 4.229209 3.712149 3.738964 2.460554 2.461967 4.605056 1.459081 2.666791 2.656676 6.761550 7.938742 6.953913 9.058594 8.087019 8.219379 6.303466 9.212000 9.962785 8.573630 6.035268 7.375630 5.043506 7.821439 8.197823 5.675154 7.071341 5.328359 8.895640 10.600053 11.257593 11.122218 10.672699 7.970660 7.647396 9.174750 0.000000 6.376872 4.929786 4.695283 4.114319 3.572139 2.724001 4.764918 2.316897 3.894934 2.397444 7.317458 8.521896 7.316987 9.529140 8.773146 8.481357 6.600561 9.539087 10.458105 8.709845 6.958346 8.337187 6.099969 8.894709 9.085174 6.839716 8.224785 6.546177 9.975316 10.846809 11.558391 11.375188 10.799407 9.174629 8.878675 10.369031 1.235671 0.000000 6.290221 4.942559 4.097425 4.727102 2.717903 3.571886 5.678824 2.315548 2.402319 3.884772 7.529420 8.656501 7.861109 9.859760 8.689178 9.177654 7.246677 10.122210 10.727529 9.592597 6.407071 7.654227 5.219284 7.885076 8.572794 5.553081 6.948901 4.985136 8.928357 11.552161 12.168134 12.063294 11.694514 7.647905 7.146041 8.879247 1.236085 2.176774 0.000000 0.1918756 0.1524236 0.0860670 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 648 648 648 649 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1179.84462722611 -1180.09146821107 -0.246840984956 -1180.49542044885 -0.403952237779 -1180.52009752125 -0.024677072397 -1180.53201812555 -0.011920604307 -1180.53450181076 -0.002483685211 -1180.53463588101 -0.000134070245 -1180.53466692349 -0.000031042478 -1180.53468037282 -0.000013449333 -1180.53468535691 -0.000004984092 -1180.53468693515 -0.000001578242 -1180.53468743315 -0.000000498000 -1180.53468753458 -0.000000101426 -1180.53468757229 -0.000000037709 -1180.53468757684 -0.000000004553 -1180.53468757823 -0.000000001389 -1180.53468757832 -0.000000000088 -1180.53468757847 -0.000000000155 -1180.53468757857 -0.000000000092 -1180.53468757855 0.000000000018 -1180.53468757860 -0.000000000052 -1180.53468757848 0.000000000123 -1180.53468757855 -0.000000000075 -1180.53468758 23 0.7693 1.175623588160e+03 -6.911074218301e+03 2.474375050637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1657516 IEndB= 1657516 NGot= 5502926848 MDV= 5501990153 LenX= 5501990153 LenY= 5501532501 Requested convergence on RMS density matrix=1.00D-08 within 512 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. 0.7693 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H N O O N O O 13 13 13 13 13 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 13 1 1 13 1 1 1 14 17 17 14 17 17 0.02953 -0.01933 0.00426 0.00749 -0.00787 -0.00732 -0.00176 0.00935 0.00065 0.00033 -0.01772 0.01205 0.01219 -0.00567 -0.00128 -0.00574 -0.00130 0.00719 0.00067 0.00068 -0.01932 0.00748 0.00425 -0.00732 -0.00175 -0.00787 0.00935 0.00065 0.00033 -0.00326 0.00364 0.00109 0.00075 -0.00569 0.00239 0.00140 -0.00569 0.00140 0.00239 33.20244 -21.73138 4.79176 8.42194 -8.84894 -8.23396 -7.84653 10.51650 2.91148 1.49317 -19.92124 13.54102 13.70762 -6.37255 -5.71237 -6.45422 -5.81402 8.08733 3.00918 3.05902 -21.72088 8.41161 4.77617 -8.22986 -7.84298 -8.84194 10.50770 2.90952 1.49139 -3.66357 16.28599 4.86958 3.34466 -1.83873 -1.45090 -0.84684 -1.83992 -0.84763 -1.45175 11.84746 -7.75430 1.70982 3.00516 -3.15752 -2.93808 -2.79984 3.75255 1.03889 0.53280 -7.10839 4.83177 4.89122 -2.27388 -2.03831 -2.30303 -2.07459 2.88576 1.07375 1.09153 -7.75055 3.00147 1.70426 -2.93662 -2.79857 -3.15502 3.74941 1.03819 0.53216 -1.30725 5.81125 1.73759 1.19346 -0.65610 -0.51772 -0.30217 -0.65653 -0.30245 -0.51802 11.07514 -7.24881 1.59836 2.80926 -2.95169 -2.74655 -2.61732 3.50793 0.97117 0.49807 -6.64501 4.51680 4.57237 -2.12565 -1.90544 -2.15290 -1.93935 2.69764 1.00375 1.02038 -7.24531 2.80581 1.59316 -2.74519 -2.61614 -2.94935 3.50499 0.97051 0.49747 -1.22203 5.43242 1.62432 1.11566 -0.61333 -0.48397 -0.28248 -0.61373 -0.28274 -0.48425 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 0.536263 -0.056628 0.104386 0.128260 -0.052834 -0.024860 -0.002962 0.137470 -0.002821 -0.002483 -0.008813 0.005522 0.006515 -0.017852 -0.001300 -0.018895 -0.001281 0.053623 -0.001052 -0.001017 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