Gaussian 09 15-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 40 40 (5D, 7F) 6-311+G(d,p) UCAM-B3LYP TD-FC 6-311+G(d,p) SP #p td=nstates=66 cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm) nosymm scf=maxcyc=512 empiricaldispersion=gd3 232.19529999999992 0 2 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV: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/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:.0045,.001,1.5223;.0396,-1.3006,.9281;.4166,-1.5861,-.412;-.2775,-2.4356,1.7242;.4371,-2.8765,-.9179;.7423,-.7806,-1.0603;-.2648,-3.7274,1.2291;-.5601,-2.2795,2.7634;.0922,-3.9947,-.1181;.7417,-3.0163,-1.9485;-.5364,-4.5383,1.8946;.0035,1.2978,.9164;.2739,2.4397,1.7196;-.3072,1.5729,-.4427;.2885,3.7272,1.2132;.4863,2.294,2.7769;-.2992,2.8588,-.9602;-.6144,.764,-1.0958;.0259,3.9813,-.158;-.5689,2.9917,-2.0013;-.4398,-6.3716,.1683;.2859,-5.4882,-2.0523;-1.5093,-6.2237,.3855;.0884,-6.4801,1.1228;-.5162,-5.0121,-2.6378;1.2446,-5.0862,-2.4006;.1249,-5.2865,-.6201;.0826,5.2633,-.6847;-.4155,5.5007,-2.0314;.1621,6.4002,.2208;-1.4873,5.2682,-2.1351;.1356,4.8983,-2.7623;-.7019,6.4612,.9013;1.0719,6.3524,.83;.5062,4.5452,1.8899;-.3265,-7.3091,-.3787;.2802,-6.5579,-2.267;.2056,7.3208,-.3636;-.2647,6.5504,-2.2893;-.0249,.0054,2.6118; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32470.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB chk=ar2dmn2_rad_MeButa_cam #p td=nstates=66 cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate, 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1,70=2201,72=132,74=-40,124=31/1,2,8,3 4//1 5/5=2,7=512,38=5,53=132/2 8/6=1,10=2,108=66/1 9/41=66,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 UV/Vis 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 1 1 1 1 14 14 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 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 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 1 1 1 1 2 2 0 0 1 1 1 1 1 1 1 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 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 40 1.00e+00 60 F IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 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= 544 RedAO= T EigKep= 1.14D-06 NBF= 544 NBsUse= 539 1.00D-06 EigRej= 8.81D-07 NBFU= 539 Grimme-D3 -0.0236365156 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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 0 232.19529999999992 AuxInfo=1/0/N:21,22,29,30,3,4,13,14,5,7,15,17,1,2,12,9,19,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)/CRV: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/rA:40nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCHHHHNNCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;;s21;s21;s22;s22;s9s21s22;s19;s28;s28;s29;s29;s30;s30;s15;s21;s22;s30;s29;s1;/rC:.0045,.0011,1.5223;.0396,-1.3006,.9281;.4166,-1.5861,-.412;-.2775,-2.4356,1.7242;.4371,-2.8764,-.9179;.7423,-.7806,-1.0603;-.2648,-3.7274,1.2291;-.5601,-2.2795,2.7634;.0922,-3.9947,-.1181;.7417,-3.0163,-1.9485;-.5364,-4.5383,1.8946;.0035,1.2978,.9164;.2739,2.4397,1.7196;-.3072,1.5729,-.4427;.2885,3.7272,1.2132;.4863,2.294,2.7769;-.2992,2.8588,-.9602;-.6144,.764,-1.0958;.0259,3.9813,-.158;-.5689,2.9917,-2.0013;-.4398,-6.3716,.1683;.2859,-5.4882,-2.0523;-1.5093,-6.2238,.3855;.0884,-6.4801,1.1228;-.5162,-5.0121,-2.6378;1.2446,-5.0862,-2.4006;.1249,-5.2865,-.6201;.0826,5.2633,-.6847;-.4155,5.5007,-2.0314;.1621,6.4002,.2208;-1.4873,5.2682,-2.1351;.1356,4.8983,-2.7623;-.7019,6.4612,.9013;1.0719,6.3524,.83;.5062,4.5452,1.8899;-.3265,-7.3091,-.3787;.2802,-6.5579,-2.267;.2056,7.3208,-.3636;-.2647,6.5504,-2.2893;-.0249,.0054,2.6118; 0.000000 1.431274 0.000000 2.535808 1.421096 0.000000 2.461201 1.422169 2.401410 0.000000 3.797543 2.459441 1.386100 2.772267 0.000000 2.797282 2.172045 1.084073 3.395931 2.122761 0.000000 3.749634 2.464266 2.782539 1.383497 2.413723 3.865108 0.000000 2.657053 2.164770 3.393813 1.088211 3.860381 4.308533 2.130238 0.000000 4.320218 2.890563 2.448024 2.441608 1.417401 3.411862 1.419056 3.416212 0.000000 4.657647 3.422142 2.124089 3.855434 1.083730 2.405672 3.408137 4.943612 2.174711 0.000000 4.586621 3.427657 3.865778 2.125452 3.408737 4.948441 1.083659 2.420297 2.177528 4.326581 0.000000 1.431247 2.598623 3.201897 3.830044 4.580028 2.961881 5.041998 4.065135 5.393323 5.231018 5.942049 0.000000 2.461414 3.830302 4.557562 4.906380 5.936697 4.279880 6.209984 4.904648 6.694135 6.591008 7.027095 1.422064 0.000000 2.535560 3.202553 3.240997 4.556794 4.536110 2.649812 5.557848 5.018362 5.591304 4.942450 6.546944 1.421103 2.400974 0.000000 3.749719 5.042019 5.557790 6.209789 6.940585 5.068992 7.475115 6.261249 7.838259 7.461641 8.334484 2.464054 1.383578 2.781734 0.000000 2.657791 4.066783 5.022879 4.905167 6.355097 4.923666 6.262362 4.691663 6.934252 7.112905 6.964564 2.164930 1.088204 3.393451 2.130308 0.000000 3.797589 4.580528 4.535463 5.936101 5.782516 3.786822 6.940635 6.351007 6.916143 6.047912 7.932459 2.459719 2.772215 1.386174 2.413078 3.860240 0.000000 2.796343 2.964199 2.655847 4.278228 3.793428 2.056109 5.069488 4.915196 4.909181 4.105658 6.087932 2.171606 3.394666 1.084100 3.863629 4.307018 2.122799 0.000000 4.320396 5.392382 5.586849 6.694075 6.911929 4.899236 7.837840 6.933582 7.976317 7.258367 8.781371 2.890697 2.441974 2.447908 1.419052 3.416467 1.417373 3.411809 0.000000 4.657065 5.232138 4.945008 6.589349 6.051502 4.102985 7.461476 7.105463 7.265851 6.149457 8.478198 3.422020 3.854884 2.123821 3.407243 4.942801 1.083695 2.405126 2.175058 0.000000 6.530055 5.150001 4.896051 4.235509 3.763634 5.845219 2.854440 4.847155 2.452531 4.139434 2.520010 7.718519 8.975270 7.969085 10.178831 9.097013 9.300262 7.248818 10.368494 9.612247 0.000000 6.556519 5.145772 4.234799 4.888492 2.851453 4.832566 3.764413 5.848276 2.451343 2.515687 4.142010 7.412264 8.779425 7.266417 9.776823 9.160959 8.438458 6.388637 9.660537 8.522957 2.497623 0.000000 6.506334 5.189542 5.084576 4.202374 4.085544 6.065324 2.914179 4.702489 2.790559 4.560930 2.462675 7.690489 8.945140 7.932139 10.145893 9.069399 9.261150 7.198850 10.334150 9.565838 1.101341 3.115519 0.000000 6.494017 5.183424 5.139533 4.105345 4.156011 6.138270 2.777342 4.556066 2.778008 4.675226 2.181000 7.781082 8.941702 8.213315 10.209691 8.937552 9.576297 7.608772 10.539692 9.995360 1.096295 3.332294 1.778281 0.000000 6.535224 5.176868 4.190681 5.071725 2.903115 4.688116 4.082433 6.053291 2.784633 2.457822 4.557112 7.260661 8.668391 6.944387 9.584035 9.148957 8.050709 5.979197 9.344758 8.029247 3.118996 1.101282 3.405015 4.081986 0.000000 6.542664 5.182928 4.109802 5.133840 2.780908 4.537280 4.159217 6.148296 2.780158 2.177566 4.681988 7.300523 8.634649 7.112265 9.573355 9.047014 8.220789 6.275566 9.419820 8.288523 3.329996 1.096376 4.079260 3.961608 1.778277 0.000000 5.706302 4.276827 3.717650 3.712823 2.448317 4.569232 2.449887 4.578138 1.386277 2.701605 2.705689 6.762208 8.074030 6.875227 9.199660 8.314660 8.163419 6.113973 9.279761 8.421191 1.455350 1.455249 2.135502 2.112798 2.134788 2.112834 0.000000 5.706829 6.759245 6.862947 8.074966 8.150778 6.091336 9.198660 8.318384 9.275284 8.401344 10.154174 4.277305 3.713465 3.718797 2.450307 4.578435 2.450088 4.571500 1.387162 2.705201 11.677824 10.839974 11.646098 11.881699 10.476511 10.554883 10.550016 0.000000 6.561334 7.431243 7.316952 8.781130 8.493744 6.460501 9.788312 9.140131 9.699526 8.595647 10.780068 5.150730 4.890280 4.238313 3.764086 5.849402 2.853154 4.832337 2.452169 2.513901 12.074419 11.011256 12.020842 12.399330 10.530805 10.722610 10.892507 1.455350 0.000000 6.532039 7.734161 8.015376 8.973533 9.350309 7.317188 10.186589 9.073175 10.400625 9.680482 11.087843 5.152076 4.236058 4.895237 2.854057 4.847589 3.761465 5.839817 2.452195 4.134040 12.786098 12.104348 12.735182 12.912070 11.784438 11.831321 11.716918 1.455641 2.493026 0.000000 6.583644 7.406969 7.319476 8.700896 8.456916 6.535538 9.681530 9.045547 9.610573 8.581077 10.644693 5.224787 5.095164 4.232234 4.091375 6.071925 2.932046 4.704210 2.802630 2.458400 11.911654 10.901802 11.765109 12.293051 10.338276 10.711936 10.783976 2.137360 1.101583 3.090712 0.000000 6.508337 7.214934 6.902977 8.607334 7.996273 5.959454 9.512881 9.085084 9.277917 7.979411 10.544628 5.149277 5.113869 4.078634 4.147263 6.130929 2.756161 4.520277 2.763273 2.170459 11.658991 10.411836 11.675431 12.023571 9.932683 10.052422 10.407664 2.110090 1.095864 3.339982 1.778762 0.000000 6.528270 7.797186 8.230132 8.944845 9.581146 7.640470 10.203232 8.937946 10.535423 10.001387 11.045517 5.211431 4.218327 5.085055 2.924564 4.721781 4.074815 6.037747 2.793169 4.525527 12.856418 12.348545 12.721096 12.967336 12.008201 12.166887 11.874580 2.136789 3.099194 1.101476 3.355574 4.070134 0.000000 6.477548 7.722958 8.061804 8.935872 9.414377 7.386598 10.175899 8.995050 10.436550 9.777630 11.060224 5.167100 4.091162 5.134774 2.766292 4.539155 4.158109 6.146837 2.773609 4.690794 12.830624 12.211687 12.846060 12.873526 11.987556 11.887325 11.767051 2.111740 3.335514 1.095992 4.064159 3.986988 1.778610 0.000000 4.586465 5.942678 6.549745 7.026543 7.935262 6.092833 8.334627 6.962414 8.782484 8.483143 9.143107 3.427233 2.125051 3.864837 1.083654 2.419662 3.408071 4.946458 2.177715 4.325562 11.092101 10.782231 11.058709 11.059824 10.624819 10.569573 10.154104 2.706221 4.139917 2.518982 4.549426 4.680288 2.471457 2.170168 0.000000 7.560480 6.159820 5.771086 5.308032 4.530102 6.650413 3.926451 5.934998 3.350870 4.693950 3.590108 8.709960 9.990081 8.882204 11.167427 10.140869 10.184558 8.109943 11.297978 10.430571 1.091241 2.547869 1.777888 1.764582 3.227287 3.390838 2.086377 12.582717 12.916254 13.731047 12.752209 12.446533 13.834717 13.785972 12.098018 0.000000 7.579899 6.156801 5.308356 5.764934 3.924048 5.920102 4.531174 6.657069 3.350145 3.585769 4.697307 8.480730 9.841275 8.353646 10.857994 10.190206 9.524675 7.468775 10.751162 9.590967 2.546336 1.091131 3.217086 3.396123 1.778010 1.764653 2.086407 11.928283 12.081005 13.195318 11.958174 11.467904 13.435054 13.300235 11.857883 2.120859 0.000000 7.561427 8.719167 8.909513 9.988930 10.214897 8.148942 11.172270 10.125647 11.318678 10.471578 12.094950 6.160849 5.307457 5.771244 3.925163 5.933770 4.529834 6.648313 3.350651 4.692865 13.717912 12.920017 13.673191 13.881207 12.561589 12.615910 12.610092 2.086025 2.545558 1.091289 3.196440 3.409832 1.778267 1.764381 3.587838 14.639510 14.008825 0.000000 7.582489 8.490104 8.377987 9.841534 9.551872 7.501147 10.863298 10.177578 10.772164 9.625475 11.854861 6.159437 5.767053 5.309135 4.532539 6.659336 3.923664 5.918535 3.350707 3.583264 13.154789 12.053445 13.110368 13.474461 11.570491 11.734537 11.960285 2.086136 1.091356 2.550592 1.778351 1.764425 3.221630 3.399420 4.699018 13.990644 13.119651 2.126742 0.000000 1.089980 2.131851 3.445509 2.609626 4.580098 3.832861 3.987899 2.351587 4.844261 5.524004 4.628334 2.131985 2.609831 3.444868 3.988259 2.350810 4.580017 3.830105 4.845822 5.522223 6.841746 7.213168 6.779591 6.655234 7.278431 7.256741 6.202546 6.206775 7.204892 6.829726 7.236628 7.269686 6.712807 6.683013 4.627372 7.907939 8.183741 7.900690 8.180178 0.000000 1.2629733 0.1203511 0.1112163 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= 550 550 550 550 550 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -769.435658071040 -769.546123026451 -0.110464955411 -769.581933614930 -0.035810588478 -769.682541745488 -0.100608130558 -769.693322557156 -0.010780811668 -769.694012670738 -0.000690113583 -769.694256303044 -0.000243632306 -769.694421336507 -0.000165033463 -769.694447119129 -0.000025782622 -769.694457906937 -0.000010787808 -769.694462139699 -0.000004232762 -769.694462959787 -0.000000820088 -769.694463054808 -0.000000095022 -769.694463067564 -0.000000012756 -769.694463069393 -0.000000001829 -769.694463069942 -0.000000000549 -769.694463069967 -0.000000000025 -769.694463069903 0.000000000064 -769.694463069982 -0.000000000080 -769.694463070 19 0.8145 7.663591778537e+02 -4.362362897544e+03 1.538933327978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1234107 IEndB= 1234107 NGot= 5502926848 MDV= 5502273442 LenX= 5502273442 LenY= 5501955910 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. 0.8145 1 2.245-?Sym 2.6032 476.28 0.0746 1.010 -769.598798563 2 2.336-?Sym 3.0025 412.94 0.0210 1.114 3 2.358-?Sym 3.0688 404.02 0.0073 1.140 4 2.175-?Sym 3.3453 370.62 1.1526 0.932 5 2.668-?Sym 3.4183 362.71 0.0039 1.530 6 2.159-?Sym 3.8355 323.25 0.0146 0.916 7 3.056-?Sym 4.0726 304.43 0.0242 2.085 8 2.405-?Sym 4.1948 295.57 0.0009 1.196 9 2.650-?Sym 4.2106 294.46 0.0036 1.505 10 2.741-?Sym 4.2348 292.78 0.0023 1.628 11 2.644-?Sym 4.2839 289.42 0.0006 1.498 12 2.963-?Sym 4.3598 284.38 0.0496 1.945 13 2.304-?Sym 4.5090 274.97 0.0265 1.077 14 2.291-?Sym 4.6128 268.78 0.0103 1.062 15 2.759-?Sym 4.6523 266.50 0.0416 1.653 16 2.859-?Sym 4.6776 265.06 0.0328 1.794 17 2.263-?Sym 4.7864 259.03 0.0018 1.030 18 2.219-?Sym 4.8439 255.96 0.0046 0.981 19 2.850-?Sym 4.9099 252.52 0.0386 1.780 20 2.563-?Sym 5.0016 247.89 0.0144 1.393 21 2.334-?Sym 5.0795 244.09 0.0410 1.112 22 2.358-?Sym 5.0950 243.35 0.0044 1.140 23 2.522-?Sym 5.1137 242.46 0.0212 1.340 24 2.444-?Sym 5.1309 241.64 0.0241 1.244 25 2.427-?Sym 5.1716 239.74 0.0593 1.223 26 2.601-?Sym 5.1826 239.23 0.0125 1.441 27 2.431-?Sym 5.2174 237.63 0.0101 1.228 28 2.589-?Sym 5.2459 236.34 0.0041 1.426 29 2.645-?Sym 5.2947 234.16 0.0109 1.500 30 2.355-?Sym 5.4406 227.89 0.0034 1.136 31 2.261-?Sym 5.5202 224.60 0.0116 1.028 32 2.331-?Sym 5.5823 222.10 0.0039 1.108 33 2.248-?Sym 5.6328 220.11 0.0026 1.013 34 2.268-?Sym 5.6432 219.71 0.0019 1.036 35 2.309-?Sym 5.6758 218.44 0.0033 1.082 36 2.643-?Sym 5.7283 216.44 0.0004 1.496 37 2.873-?Sym 5.7921 214.06 0.0001 1.814 38 2.867-?Sym 5.8116 213.34 0.0022 1.804 39 2.732-?Sym 5.8291 212.70 0.0070 1.616 40 2.591-?Sym 5.9360 208.87 0.0162 1.429 41 2.874-?Sym 5.9453 208.54 0.0022 1.815 42 2.372-?Sym 5.9677 207.76 0.0119 1.156 43 2.510-?Sym 6.0128 206.20 0.0023 1.325 44 2.505-?Sym 6.0312 205.57 0.0111 1.319 45 2.585-?Sym 6.0499 204.93 0.0104 1.420 46 2.478-?Sym 6.0836 203.80 0.0043 1.285 47 2.880-?Sym 6.0912 203.55 0.0065 1.824 48 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0 UV/Vis 0 2 Version=EM64L-G09RevD.01 HF=-769.6944631 S2=0.81454 S2-1=0. 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