Gaussian 16 GINC-C0137 OSASU81 Checking optimization ES64L-G16RevC.02 13-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 75 75 733 (5D, 7F) def2TZVP 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] C1[X(C11H24N4O4)] RM06L def2TZVP FTS #pguess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) scf=xqc 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 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4685,2.7844,-1.8953;-.3566,2.0852,-2.111;-.1135,1.6116,-3.0526;.4637,2.0329,-1.0468;-.1676,2.7405,-.0652;.2662,2.8649,.9154;-1.3474,3.2018,-.5969;-2.1049,3.8116,-.1261;2.7296,.2805,-.184;2.6029,-1.0791,-.6718;3.6511,.6707,-.355;3.6818,-1.9811,-.1228;2.6299,-1.0943,-1.7658;1.6219,-1.4552,-.3736;4.6691,-1.6022,-.4173;3.4641,-3.286,-.635;3.6465,-1.9766,.9741;4.144,-3.8639,-.2735;-.2107,-.5479,-2.2523;-.6632,-1.3977,-2.1596;-1.8501,-1.1772,-1.4222;-1.4753,-.7818,-.0091;-2.4025,-2.1168,-1.4444;-2.4715,-.4126,-1.8981;-2.6327,-.5988,.9439;-.8314,-1.5394,.4368;-.9361,.1676,-.0167;-2.0766,-.1041,2.2395;-3.6042,.4074,.4226;-3.334,-1.8946,1.182;-1.3703,-.8371,2.6176;-2.8969,.0261,2.9392;-1.5758,.8442,2.0624;-4.0975,.0097,-.4584;-4.3396,.6016,1.1978;-3.0635,1.3189,.1785;-2.6119,-2.6185,1.5485;-3.7788,-2.2396,.2543;-4.1115,-1.7326,1.9226;2.376,.4835,1.5179;1.4885,-.2674,1.8742;3.0572,1.372,1.9916;1.6866,1.1807,-.7772; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1764472/Gau-2363336.inp" -scrdir="/tmp/slurmtmp.1764472/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m0 1/5=1,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=1,72=4,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 14 12 1 14 12 1 12 1 14 12 1 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 2 0 1 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 828 A 733 A 1161 828 1598.5436082023 43 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 51 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06095 0.00009 0.00116 0.00152 0.00198 0.00235 0.00293 0.00328 0.00354 0.00381 0.00429 0.00557 0.00651 0.00720 0.00768 0.01242 0.01368 0.01918 0.01985 0.02517 0.02622 0.02806 0.03051 0.03244 0.03318 0.03538 0.03820 0.04042 0.04195 0.04534 0.04565 0.04589 0.04622 0.04663 0.04671 0.04688 0.04758 0.04977 0.05100 0.05149 0.05254 0.05365 0.05632 0.05725 0.05922 0.06402 0.06470 0.07250 0.08310 0.09004 0.09292 0.09844 0.10261 0.10378 0.10507 0.10543 0.11775 0.11892 0.12351 0.12511 0.12577 0.12946 0.13361 0.13705 0.13748 0.14774 0.14984 0.16214 0.16857 0.16881 0.17093 0.17238 0.17818 0.19391 0.19637 0.19892 0.22182 0.22478 0.23783 0.24197 0.24363 0.25911 0.28113 0.28901 0.29478 0.29705 0.29808 0.30264 0.31780 0.32054 0.32113 0.32627 0.33342 0.33706 0.34146 0.34311 0.34573 0.34815 0.34922 0.35232 0.35288 0.35386 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0.00002 -0.00001 0.00001 -0.00002 0.00024 0.00007 0.00033 0.00000 0.00001 -0.00022 -0.00021 0.00004 0.00006 0.00016 0.00019 0.00021 0.00030 -0.00000 -0.00002 0.00001 -0.00000 0.00035 0.00032 0.00032 0.00032 0.00029 0.00029 0.00040 0.00037 0.00038 -0.00025 -0.00024 -0.00029 -0.00028 -0.00047 -0.00046 -0.00035 -0.00035 -0.00033 -0.00034 -0.00034 -0.00032 -0.00036 -0.00036 -0.00034 0.00010 -0.00060 0.00013 -0.00057 0.00012 -0.00058 -0.00031 -0.00032 -0.00033 -0.00000 0.00016 0.00061 -0.00016 0.00006 0.00009 0.00008 0.00008 0.00024 0.00025 0.00023 0.00026 0.00026 0.00024 0.00026 0.00027 0.00024 0.00014 0.00014 0.00014 0.00013 0.00013 0.00012 0.00016 0.00016 0.00015 0.00015 0.00015 0.00016 0.00026 0.00026 0.00025 0.00026 0.00027 0.00025 0.00025 0.00026 0.00024 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 -0.00014 -0.00012 -0.00012 -0.00013 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 2.52171 2.58559 2.04723 2.54318 2.58130 2.72160 2.04214 2.59957 2.04261 2.77376 1.92049 2.88421 2.22122 2.84794 2.06311 2.05938 2.07403 2.67617 2.07270 5.35445 5.45304 1.81943 1.83030 2.67248 2.86132 2.05991 2.06782 2.85535 2.05954 2.06402 2.82316 2.82143 2.81957 2.05175 2.05240 2.05408 2.05019 2.05246 2.05441 2.05259 2.05063 2.05244 2.32941 2.33085 1.80513 2.15224 2.00160 2.12887 1.82038 2.26898 2.14471 2.12048 1.88341 2.27930 1.91423 2.12251 2.24638 1.94754 2.03295 1.86091 1.89359 1.90383 1.81717 1.95767 1.88971 1.87583 1.92854 1.93032 1.87909 1.91875 1.87095 1.91871 1.94133 1.87342 1.94114 2.00073 2.33417 0.87880 1.88379 1.48240 1.87404 1.89610 1.85620 1.93658 1.94694 1.94405 1.88237 2.01346 1.92517 1.92497 1.85206 1.85107 1.89171 1.87991 1.93852 1.93490 1.89663 1.90002 1.91281 1.52400 1.89742 1.89192 1.89626 1.92622 1.92426 1.92695 1.91171 1.88854 1.89387 1.91479 1.92842 1.92591 1.89712 1.91085 1.88997 1.92775 1.92334 1.91429 1.99439 1.97250 2.31472 3.05110 3.30720 -3.10985 -0.00082 -0.00314 3.12721 0.00436 2.81379 3.11388 -0.35989 3.13605 -0.00602 0.29647 -2.84559 -0.41235 1.72393 -2.52870 2.23307 -1.91383 0.11673 0.00591 -3.12341 -3.13622 0.01765 1.01218 -1.12040 3.13753 -1.17515 2.97546 0.95021 3.08936 0.95678 -1.06847 -0.61190 2.58224 -2.82622 0.36792 1.43105 -1.65800 -1.03051 3.14031 1.02819 1.07982 -1.03255 3.13852 -3.12441 1.04641 -1.06571 1.65954 0.65064 -2.48132 2.79296 -0.37270 -1.38160 -3.09748 1.08766 -0.99960 2.40972 -1.64937 3.02519 1.49815 1.78051 -1.16827 3.01709 0.97449 -3.11673 -1.01896 1.07013 -1.07618 1.02159 3.11069 1.02822 3.12599 -1.06810 -3.12161 -1.04658 1.08452 1.02428 3.09930 -1.05278 -0.98530 1.08972 -3.06236 -1.58936 2.50224 0.51986 -1.05828 3.13064 1.03616 3.12328 1.02902 -1.06545 1.04092 -1.05334 3.13537 1.18194 -3.01449 -0.92459 -3.03630 -0.94954 1.14036 -0.96196 1.12480 -3.06849 0.95613 -1.15105 3.04562 -1.10877 3.06724 0.98072 3.10217 0.99499 -1.09152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001622 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.515798e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 4 4 5 5 7 9 9 9 9 10 10 10 12 12 12 14 14 16 19 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 43 6 7 8 10 11 40 43 12 13 14 15 16 17 19 27 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 1.3344 1.3682 1.0833 1.3458 1.366 1.4402 1.0807 1.3756 1.0809 1.4678 1.0163 1.5262 1.1754 1.5071 1.0918 1.0898 1.0975 1.4162 1.0968 2.8342 2.8857 0.9628 0.9686 1.4142 1.5142 1.0901 1.0942 1.511 1.0899 1.0922 1.494 1.493 1.492 1.0857 1.0861 1.087 1.0849 1.0861 1.0872 1.0862 1.0851 1.0861 1.2327 1.2334 -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 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 1 1 3 2 2 5 4 4 6 1 1 5 10 10 10 11 11 40 9 9 9 12 12 13 10 10 10 15 15 16 10 10 19 12 14 19 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 14 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 9 9 41 1 2 2 2 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 16 19 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 7 3 4 4 5 43 43 6 7 7 5 8 8 11 40 43 40 43 43 12 13 14 13 14 14 15 16 17 16 17 17 19 27 27 18 20 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 22 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 103.4264 123.3147 114.6833 121.9746 104.2999 130.0029 122.8789 121.4952 107.9119 130.5929 109.6773 121.6109 128.708 111.5841 116.4797 106.6334 108.4943 109.0742 104.1136 112.1635 108.2735 107.4769 110.4963 110.6019 107.6636 109.9345 107.199 109.9342 111.2301 107.3389 111.2193 114.5974 133.7115 50.343 107.9324 84.9117 107.3743 108.6383 106.3521 110.9586 111.5508 111.3859 107.8519 115.3633 110.3033 110.2924 106.1151 106.0577 108.3888 107.711 111.0694 110.8622 108.6689 108.8626 109.596 87.3123 108.7143 108.3991 108.6478 110.3642 110.2526 110.4055 109.5336 108.2053 108.511 109.709 110.4896 110.3467 108.6976 109.4835 108.2869 110.452 110.1993 109.6805 114.2713 113.0149 132.6236 -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|-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 A78 4 43 9 19 -1 174.8218 -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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 2 2 1 1 3 3 2 2 43 43 2 2 2 5 5 5 4 4 6 6 11 11 11 40 40 40 43 43 43 10 10 11 11 43 43 9 9 9 13 13 13 14 14 14 9 9 12 12 13 13 10 15 17 10 27 10 19 14 19 19 19 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 21 25 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 14 14 14 14 19 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 2 2 7 7 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 40 40 40 40 40 40 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 19 19 27 27 20 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 4 5 8 5 43 5 43 6 7 6 7 10 11 40 10 11 40 1 8 1 8 12 13 14 12 13 14 12 13 14 41 42 41 42 41 42 15 16 17 15 16 17 15 16 17 19 27 19 27 19 27 18 18 18 20 20 22 22 21 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 14 14 14 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -178.1772 -0.0481 -0.1793 179.1759 0.2511 161.2044 178.408 -20.6387 179.6822 -0.3457 16.9992 -163.0287 -23.6286 98.7707 -144.8928 127.9347 -109.6661 6.6705 0.3389 -178.9574 -179.6925 1.0113 57.9735 -64.2126 179.749 -67.3491 170.4648 54.4264 176.984 54.7979 -61.2405 -35.0451 147.9651 -161.9138 21.0964 82.0197 -94.9701 -59.0236 179.9465 58.9298 61.8886 -59.1413 179.842 -178.9949 59.9752 -61.0415 95.0791 37.3133 -142.1767 160.0574 -21.3606 -79.1265 -177.4551 62.3371 -57.2539 138.0671 -94.5108 173.296 85.8468 102.0122 -66.942 172.8621 55.8292 -178.5896 -58.3966 61.301 -61.6752 58.5178 178.2155 58.8976 179.0906 -61.2117 -178.8632 -59.9732 62.1306 58.6793 177.5694 -60.3269 -56.4625 62.4276 -175.4686 -91.0727 143.359 29.7766 -60.6498 179.3575 59.3536 178.9361 58.9434 -61.0605 59.6259 -60.3668 179.6293 67.7277 -172.7096 -52.9669 -173.9595 -54.3967 65.346 -55.1093 64.4534 -175.8039 54.7875 -65.9453 174.507 -63.5224 175.7449 56.1972 177.7472 57.0145 -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|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.331056 0.000000 2.133324 1.081714 0.000000 2.240127 1.344674 2.129289 0.000000 2.245733 2.156442 3.194033 1.364848 0.000000 3.303865 3.186620 4.178474 2.140389 1.079469 0.000000 1.369189 2.126202 3.175172 2.201971 1.373753 2.236987 0.000000 2.142488 3.158628 4.167812 3.257234 2.214535 2.757435 1.080512 0.000000 5.178963 4.061359 4.252465 2.991546 3.802531 3.735673 5.032430 5.987005 0.000000 5.744572 4.565416 4.504103 3.794924 4.757418 4.851151 5.825462 6.810327 1.449987 0.000000 5.748965 4.598491 4.725926 3.534621 4.353233 4.229098 5.607967 6.561220 1.015250 2.064167 0.000000 7.237205 6.066000 5.991240 5.227054 6.092190 6.018892 7.237342 8.187893 2.454675 1.509602 2.662137 0.000000 5.644318 4.375839 4.062509 3.871564 5.042225 5.333915 5.970040 7.012530 2.098160 1.094467 2.479657 2.142926 0.000000 5.462654 4.412230 4.426513 3.736555 4.571819 4.707677 5.527557 6.456777 2.067763 1.092161 2.938980 2.140690 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0.3841203 0.2463768 0.2211661 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 816 816 816 816 816 MxSgAt= 43 MxSgA2= 43. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 815 815 815 815 815 MxSgAt= 43 MxSgA2= 43. 1 -3.50000119e+00 -4.81504089e+00 2.45373966e-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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 6 1 7 6 1 6 1 7 6 1 6 1 1 1 8 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 8 8 1 -0.000003712 -0.000007311 0.000005432 0.000008278 0.000002393 0.000008150 0.000009888 0.000007188 0.000001849 0.034816667 -0.024246690 0.007687818 -0.000001780 -0.000016862 -0.000000021 -0.000001921 0.000004813 0.000004565 0.000005937 0.000013410 -0.000003180 0.000002893 0.000002206 0.000000485 -0.039003139 0.031881948 0.011276180 -0.000003025 0.000001664 0.000009159 0.000007568 -0.000013204 0.000012164 0.000003551 -0.000004294 0.000000305 0.000001654 0.000000116 0.000004361 0.000002690 -0.000004448 -0.000006325 -0.000000766 -0.000000472 0.000010329 -0.000000315 -0.000001926 0.000002183 -0.000004568 -0.000003848 0.000007837 -0.000002596 -0.000001660 0.000008195 0.000008228 0.000004386 -0.000005954 0.000001314 0.000007175 0.000013758 0.000009322 -0.000001707 -0.000006397 -0.000001661 -0.000010355 -0.000019298 0.000001323 0.000006188 -0.000011099 -0.000002702 0.000003155 -0.000001864 -0.000002946 -0.000001019 -0.000006219 -0.000007560 -0.000002899 -0.000003443 0.000005656 0.000010010 -0.000000835 -0.000005198 0.000002603 -0.000000788 0.000002331 -0.000006255 -0.000006570 -0.000004923 0.000005866 -0.000001451 -0.000007727 -0.000003589 -0.000001889 -0.000006599 -0.000003027 -0.000004825 -0.000005346 -0.000004605 0.000000158 -0.000001402 0.000007853 -0.000006481 -0.000002803 0.000002941 -0.000008656 0.000000237 0.000002896 -0.000003146 -0.000000738 0.000000358 -0.000009384 -0.000002294 0.000000897 -0.000014692 -0.000004016 -0.000000105 -0.000014733 0.006217410 -0.003573285 -0.029895806 0.000000800 -0.000001851 -0.000000089 -0.000006470 -0.000007535 0.000004816 -0.002021539 -0.004051116 0.010975401 0.039003139 0.006594693 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -953.762344916479 -953.762346254338 -0.000001337859 -953.762346256569 -0.000000002231 -953.762346258621 -0.000000002052 -953.762346260364 -0.000000001742 -953.762346260407 -0.000000000043 -953.762346260 6 9.498283381040e+02 -5.476835961133e+03 1.949162898243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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 /apps/gaussian/g16c02/g16/l716.exe) PT186439.600S 2025-06-13T22:14:35.000 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O H -0.691295 0.271264 0.125166 -0.556807 0.001649 0.114921 -0.011679 0.103355 -0.417603 0.110872 0.209065 0.143365 0.061576 0.048125 0.040776 -0.636281 0.043675 0.372054 0.344897 -0.601291 0.147597 -0.116166 0.080620 0.094575 0.160963 0.140415 0.041140 -0.135899 -0.176653 -0.160090 0.125517 0.126733 0.121514 0.133892 0.127011 0.120352 0.129688 0.129469 0.124903 0.742854 -0.675446 -0.683022 0.324228 -0.00000 -18.97343 -18.96703 -18.92412 -18.92281 -14.30662 -14.21506 -14.15194 -14.13587 -10.16496 -10.10269 -10.09746 -10.09313 -10.09272 -10.09109 -10.09053 -10.08017 -10.06318 -10.04018 -10.03634 -1.02874 -1.00489 -0.99772 -0.98322 -0.94416 -0.93446 -0.89413 -0.78965 -0.73526 -0.70771 -0.70648 -0.70399 -0.66923 -0.63291 -0.58735 -0.57598 -0.52510 -0.52059 -0.51772 -0.49764 -0.49377 -0.49115 -0.48351 -0.48327 -0.46379 -0.44590 -0.43531 -0.42493 -0.41958 -0.41320 -0.40340 -0.38985 -0.38317 -0.37905 -0.37587 -0.37445 -0.36458 -0.36409 -0.36292 -0.36155 -0.35866 -0.35562 -0.34757 -0.34151 -0.33347 -0.31004 -0.30438 -0.26203 -0.25263 -0.24795 -0.24097 -0.24043 -0.23040 -0.22378 -0.21942 -0.18836 0.01986 0.02530 0.02833 0.03876 0.04430 0.05191 0.05619 0.06450 0.06763 0.07324 0.07849 0.08059 0.08161 0.08614 0.09538 0.10181 0.11204 0.11378 0.11995 0.12339 0.13005 0.13492 0.13895 0.14207 0.14335 0.14541 0.14990 0.15734 0.16169 0.16413 0.16916 0.17538 0.18460 0.18493 0.19452 0.19733 0.19860 0.20088 0.20275 0.21410 0.21766 0.23006 0.24134 0.24204 0.24936 0.25565 0.25852 0.26073 0.27385 0.27678 0.28247 0.28381 0.28807 0.29331 0.30147 0.30540 0.30762 0.31044 0.31752 0.32548 0.33234 0.34330 0.34668 0.35021 0.35591 0.35940 0.36862 0.37070 0.37782 0.37818 0.38077 0.38673 0.39068 0.39598 0.39799 0.40284 0.40429 0.40996 0.41160 0.41938 0.42016 0.42349 0.42529 0.43149 0.43513 0.43725 0.43763 0.44658 0.44804 0.45620 0.46031 0.46644 0.47176 0.47412 0.48266 0.48538 0.48862 0.49245 0.49389 0.50511 0.51003 0.51739 0.52830 0.53435 0.53538 0.53956 0.54258 0.54582 0.55511 0.55816 0.56471 0.57109 0.57773 0.58182 0.58862 0.59703 0.60498 0.60663 0.61485 0.61833 0.62865 0.63183 0.63679 0.64288 0.64714 0.66615 0.67067 0.67707 0.69010 0.70332 0.70980 0.71727 0.72611 0.74276 0.75000 0.75435 0.75731 0.76562 0.77278 0.77672 0.78463 0.78922 0.79453 0.81092 0.81424 0.82015 0.82808 0.83126 0.84756 0.85825 0.86056 0.86972 0.88068 0.88590 0.89280 0.89528 0.90265 0.91563 0.92873 0.92985 0.95119 0.96232 0.96734 0.98003 0.98531 0.99953 1.00643 1.01042 1.01907 1.02796 1.03311 1.04343 1.05395 1.06873 1.08358 1.09195 1.09769 1.10121 1.11140 1.11658 1.13137 1.14152 1.15381 1.16134 1.17546 1.19492 1.19913 1.20693 1.21102 1.22075 1.22668 1.23703 1.25064 1.27215 1.27825 1.30367 1.30872 1.32564 1.34506 1.35316 1.36853 1.38196 1.39129 1.40416 1.40788 1.41369 1.41541 1.43582 1.44233 1.44965 1.46164 1.46904 1.47663 1.48001 1.49262 1.49535 1.50124 1.50344 1.50850 1.51231 1.52072 1.52879 1.53463 1.54725 1.55613 1.55956 1.56207 1.56369 1.56752 1.57568 1.57954 1.58444 1.58942 1.59177 1.59964 1.60250 1.61080 1.61246 1.61781 1.63153 1.64270 1.64602 1.65969 1.66543 1.67395 1.68519 1.69395 1.69739 1.71793 1.73470 1.74214 1.74553 1.75102 1.75783 1.77020 1.77665 1.78485 1.78940 1.80837 1.81775 1.81997 1.82586 1.83070 1.84416 1.84746 1.86897 1.87208 1.88481 1.89575 1.89753 1.90909 1.91411 1.92326 1.92924 1.94126 1.94848 1.95743 1.96914 1.97256 1.97871 1.99830 2.01235 2.02827 2.03443 2.03939 2.06026 2.06824 2.07210 2.08158 2.09568 2.10562 2.10702 2.12386 2.12730 2.13883 2.15440 2.16184 2.17014 2.17482 2.18965 2.19972 2.21040 2.22890 2.23741 2.25066 2.26021 2.26723 2.27275 2.27974 2.28347 2.28921 2.30148 2.30712 2.31893 2.32270 2.33116 2.34106 2.34920 2.35437 2.36623 2.37797 2.38688 2.39138 2.39821 2.40719 2.41338 2.41732 2.43079 2.43930 2.44447 2.45509 2.45993 2.47036 2.47362 2.47556 2.48622 2.49977 2.50647 2.52066 2.53083 2.53289 2.53980 2.55339 2.55662 2.56895 2.57740 2.58148 2.59441 2.59962 2.61171 2.62054 2.62827 2.65365 2.65814 2.66154 2.67586 2.67691 2.68296 2.69174 2.69774 2.70310 2.70591 2.71156 2.72573 2.73322 2.75944 2.76268 2.76639 2.78007 2.78534 2.79947 2.81360 2.81763 2.83314 2.83882 2.85056 2.86275 2.87302 2.88258 2.89432 2.89866 2.90215 2.90780 2.91821 2.92296 2.92903 2.94237 2.94506 2.95248 2.96075 2.96905 2.97421 2.98918 2.98981 3.00036 3.01320 3.01663 3.03495 3.04346 3.04874 3.05608 3.05921 3.06709 3.07664 3.08708 3.09828 3.11031 3.11690 3.12830 3.13236 3.13590 3.15108 3.15756 3.16570 3.17293 3.18178 3.18919 3.19121 3.20146 3.21285 3.22491 3.23758 3.24372 3.24849 3.25414 3.26814 3.28516 3.29937 3.30660 3.31099 3.32094 3.33206 3.33956 3.35542 3.36101 3.37351 3.37898 3.38265 3.39491 3.40308 3.41083 3.41523 3.41848 3.42677 3.43709 3.43937 3.45608 3.46276 3.47081 3.47692 3.48339 3.48611 3.48836 3.49691 3.50220 3.50740 3.51497 3.52198 3.53431 3.54027 3.54531 3.55832 3.56371 3.56935 3.57375 3.58704 3.59412 3.59962 3.60471 3.61851 3.62070 3.63899 3.64399 3.65438 3.66866 3.67242 3.67990 3.69013 3.71813 3.72862 3.73138 3.74074 3.75118 3.78214 3.79495 3.80487 3.80723 3.81646 3.84845 3.88028 3.88370 3.90107 3.90405 3.92691 3.93334 3.96674 3.97854 3.98416 3.99312 4.01586 4.03230 4.03880 4.05924 4.08459 4.10266 4.12098 4.12642 4.13213 4.15859 4.16419 4.17970 4.19023 4.21176 4.21917 4.22777 4.23849 4.26086 4.27713 4.30631 4.32661 4.34643 4.35092 4.36594 4.36994 4.38147 4.39102 4.41024 4.41948 4.44000 4.45524 4.47618 4.48711 4.52197 4.54272 4.56488 4.58257 4.62922 4.63896 4.66562 4.69537 4.73643 4.75120 4.75925 4.80234 4.87609 4.89756 4.92134 4.93374 4.96079 4.97316 5.02553 5.07857 5.09931 5.11000 5.13842 5.20780 5.21512 5.22651 5.25690 5.26010 5.27430 5.30540 5.31707 5.31942 5.32619 5.32949 5.33830 5.35282 5.35768 5.37561 5.37772 5.38289 5.39307 5.40008 5.40560 5.41102 5.42585 5.44546 5.45412 5.46965 5.48167 5.50844 5.51164 5.52415 5.54935 5.56327 5.58314 5.58959 5.59872 5.61483 5.66269 5.68346 5.73450 5.74531 5.77194 5.78508 5.79143 5.80632 5.80943 5.85825 5.87365 5.89289 5.90399 5.93207 5.95745 6.02469 6.04429 6.04534 6.10502 6.11840 6.16717 6.18279 6.24701 6.30018 6.35455 6.40437 6.42289 6.50758 6.54124 6.57825 6.58850 6.63235 6.63761 6.66270 6.83581 6.83720 6.86974 6.94213 6.94853 6.95469 7.08277 7.11707 7.13591 7.14795 7.30725 7.34449 7.34690 7.35899 7.54303 22.50200 22.53445 22.54265 22.55837 22.60028 22.63941 22.66289 22.69428 22.98746 23.00908 23.63455 32.41436 32.51116 32.67723 32.72270 43.98483 44.07610 44.10972 44.15071 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O H -0.690028 0.240215 0.122603 -0.622962 0.020578 0.108226 -0.032863 0.099359 -0.219462 0.059274 0.232923 0.129891 0.084969 0.056780 0.048556 -0.632231 0.053441 0.374652 0.354136 -0.613629 0.164926 -0.112432 0.075852 0.087142 0.166818 0.143298 0.032007 -0.137298 -0.174694 -0.163322 0.126332 0.127258 0.118607 0.131974 0.125181 0.122850 0.131010 0.130615 0.124583 0.745843 -0.728774 -0.743175 0.330968 -0.00000 -4.04114364e+00 -4.32579043e+00 1.83852739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2716 -10.9951 0.4673 15.0537 -73.5090 -125.1815 -139.7422 11.0203 -36.2335 -6.9920 39.3019 -12.3706 -26.9313 11.0203 -36.2335 -6.9920 -40.0116 -130.8161 -5.4347 6.0659 -120.2049 -9.3134 -60.0778 -30.9667 38.6379 -35.2541 -3093.7800 -2152.7920 -1608.7508 -104.6218 -318.4517 0.7588 69.2845 -223.1482 -51.3081 -813.5220 -1009.5731 -692.9158 -58.7698 -113.0622 28.8590 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -953.7623463 8.966E-9 3.169E-6 29.7001362,-11.2727544,-18.4273817,-0.3286753,-28.3786373,-3.1106024 C01 [X(C11H24N4O4)] -4.5175478 -3.7530339 0.7639404 0.000002933 -0.000000147 0.000000861 0.000004729 0.000003606 0.000000636 -0.000001637 -0.000001097 0.000000853 -0.000004645 -0.000006059 0.000005647 0.000002477 0.000002329 0.000002648 0.000005627 -0.000003072 0.000003067 0.000004863 0.000003497 0.000002868 0.000003462 0.000002046 0.000003370 0.000001513 -0.000000127 -0.000002525 -0.000003194 0.000003560 -0.000002035 0.000001133 -0.000003407 0.000001582 -0.000000337 -0.000003703 -0.000002062 -0.000000362 -0.000000822 -0.000001338 -0.000000684 -0.000004241 -0.000006152 -0.000001537 -0.000005834 -0.000002908 -0.000005520 -0.000001583 -0.000000371 -0.000002035 -0.000003614 -0.000002475 -0.000004262 -0.000005448 -0.000006702 -0.000000156 0.000000979 0.000001069 -0.000007025 0.000006496 0.000000964 -0.000000615 0.000006132 0.000003366 -0.000002880 -0.000000887 -0.000004381 -0.000002811 0.000003655 -0.000000462 0.000001099 0.000004427 -0.000001005 -0.000002040 -0.000000686 0.000003704 0.000000717 0.000002740 -0.000000061 0.000001973 -0.000002712 -0.000000098 0.000000976 0.000002677 0.000000002 0.000000360 0.000004755 0.000000109 -0.000002890 0.000002934 -0.000000982 0.000000617 -0.000000741 -0.000000822 0.000000610 -0.000001285 0.000001251 0.000000833 0.000000813 0.000001681 0.000000662 0.000001291 0.000001514 0.000001751 0.000003126 0.000001083 0.000000869 0.000000755 0.000003945 -0.000000997 0.000001717 -0.000002990 -0.000003853 0.000003036 -0.000000895 0.000001078 0.000001405 0.000000300 0.000002242 -0.000006240 0.000008342 0.000000381 0.000000070 -0.000001495 0.000002664 -0.000004396 0.000001393 0.000003910 -0.000005946 -0.000010496 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1497,2.4365,-1.9895;.0551,1.8649,-2.04;.4489,1.3841,-2.9273;.7721,1.964,-.9054;-.0415,2.6525,-.0511;.2667,2.8842,.9584;-1.2089,2.9413,-.7192;-2.073,3.486,-.3657;2.6935,.458,.0053;2.4844,-.8393,-.6487;3.6288,.8166,-.166;3.484,-1.8721,-.1956;2.5491,-.6926,-1.7286;1.4691,-1.1618,-.4191;4.5029,-1.5286,-.4158;3.1874,-3.0729,-.8854;3.4131,-2.0101,.8902;3.795,-3.7516,-.5738;-.4532,-.503,-2.3948;-.796,-1.3947,-2.2354;-1.9455,-1.266,-1.4218;-1.5199,-.7606,-.0594;-2.3901,-2.2594,-1.3594;-2.6793,-.5985,-1.8837;-2.6344,-.5988,.948;-.8021,-1.4459,.391;-1.0493,.221,-.1496;-2.0335,-.0701,2.2095;-3.6594,.3725,.4632;-3.2846,-1.9104,1.2362;-1.3014,-.7848,2.5729;-2.8276,.0614,2.9387;-1.5552,.882,1.9943;-4.1797,-.0458,-.3919;-4.3648,.552,1.2693;-3.1566,1.2963,.1882;-2.5208,-2.6165,1.5491;-3.7891,-2.268,.3445;-4.0088,-1.7641,2.0324;2.4203,.5155,1.5058;1.4869,-.1982,1.8786;3.1462,1.318,2.0977;1.9072,1.1988,-.4578; Gaussian 16 GINC-C0137 OSASU81 Checking optimization ES64L-G16RevC.02 123 C1[X(C11H24N4O4)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1497,2.4365,-1.9895;.0551,1.8649,-2.04;.4489,1.3841,-2.9273;.7721,1.964,-.9054;-.0415,2.6525,-.0511;.2667,2.8842,.9584;-1.2089,2.9413,-.7192;-2.073,3.486,-.3657;2.6935,.458,.0053;2.4844,-.8393,-.6487;3.6288,.8166,-.166;3.484,-1.8721,-.1956;2.5491,-.6926,-1.7286;1.4691,-1.1618,-.4191;4.5029,-1.5286,-.4158;3.1874,-3.0729,-.8854;3.4131,-2.0101,.8902;3.795,-3.7516,-.5738;-.4532,-.503,-2.3948;-.796,-1.3947,-2.2354;-1.9455,-1.266,-1.4218;-1.5199,-.7606,-.0594;-2.3901,-2.2594,-1.3594;-2.6793,-.5985,-1.8837;-2.6344,-.5988,.948;-.8021,-1.4459,.391;-1.0493,.221,-.1496;-2.0335,-.0701,2.2095;-3.6594,.3725,.4632;-3.2846,-1.9104,1.2362;-1.3014,-.7848,2.5729;-2.8276,.0614,2.9387;-1.5552,.882,1.9943;-4.1797,-.0458,-.3919;-4.3648,.552,1.2693;-3.1566,1.2963,.1882;-2.5208,-2.6165,1.5491;-3.7891,-2.268,.3445;-4.0088,-1.7641,2.0324;2.4203,.5155,1.5058;1.4869,-.1982,1.8786;3.1462,1.318,2.0977;1.9072,1.1988,-.4578; Checking optimization 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 14 12 1 14 12 1 12 1 14 12 1 12 1 1 1 16 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 1 14.0030740 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 2 0 1 2 0 1 0 1 2 0 1 0 1 1 1 0 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 4.5500000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 4 4 5 5 7 9 9 9 9 10 10 10 12 12 12 14 14 16 19 20 21 21 21 22 22 22 25 25 25 28 28 28 29 29 29 30 30 30 40 40 2 7 3 4 5 43 6 7 8 10 11 40 43 12 13 14 15 16 17 19 27 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 1.3344 1.3682 1.0833 1.3458 1.366 1.4402 1.0807 1.3756 1.0809 1.4678 1.0163 1.5262 1.1754 1.5071 1.0918 1.0898 1.0975 1.4162 1.0968 2.8342 2.8857 0.9628 0.9686 1.4142 1.5142 1.0901 1.0942 1.511 1.0899 1.0922 1.494 1.493 1.492 1.0857 1.0861 1.087 1.0849 1.0861 1.0872 1.0862 1.0851 1.0861 1.2327 1.2334 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 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 1 1 3 2 2 5 4 4 6 1 1 5 10 10 10 11 11 40 9 9 9 12 12 13 10 10 10 15 15 16 10 10 19 12 14 19 20 20 20 22 22 23 21 21 21 25 25 26 22 22 22 28 28 29 14 25 25 25 31 31 32 25 25 25 34 34 35 25 25 25 37 37 38 9 9 41 1 2 2 2 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 16 19 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 40 40 40 7 3 4 4 5 43 43 6 7 7 5 8 8 11 40 43 40 43 43 12 13 14 13 14 14 15 16 17 16 17 17 19 27 27 18 20 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 22 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 42 103.4264 123.3147 114.6833 121.9746 104.2999 130.0029 122.8789 121.4952 107.9119 130.5929 109.6773 121.6109 128.708 111.5841 116.4797 106.6334 108.4943 109.0742 104.1136 112.1635 108.2735 107.4769 110.4963 110.6019 107.6636 109.9345 107.199 109.9342 111.2301 107.3389 111.2193 114.5974 133.7115 50.343 107.9324 84.9117 107.3743 108.6383 106.3521 110.9586 111.5508 111.3859 107.8519 115.3633 110.3033 110.2924 106.1151 106.0577 108.3888 107.711 111.0694 110.8622 108.6689 108.8626 109.596 87.3123 108.7143 108.3991 108.6478 110.3642 110.2526 110.4055 109.5336 108.2053 108.511 109.709 110.4896 110.3467 108.6976 109.4835 108.2869 110.452 110.1993 109.6805 114.2713 113.0149 132.6236 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|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 A78 A79 4 4 43 43 9 9 19 19 -1 -2 174.8218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 189.4778 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 7 2 2 1 1 3 3 2 2 43 43 2 2 2 5 5 5 4 4 6 6 11 11 11 40 40 40 43 43 43 10 10 11 11 43 43 9 9 9 13 13 13 14 14 14 9 9 12 12 13 13 10 15 17 10 27 10 19 14 19 19 19 20 20 20 23 23 23 24 24 24 21 21 21 26 26 26 27 27 27 21 25 26 22 22 22 29 29 29 30 30 30 22 22 22 28 28 28 30 30 30 22 22 22 28 28 28 29 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 14 14 14 14 19 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 2 2 7 7 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 10 40 40 40 40 40 40 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 19 19 27 27 20 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 3 4 5 8 5 43 5 43 6 7 6 7 10 11 40 10 11 40 1 8 1 8 12 13 14 12 13 14 12 13 14 41 42 41 42 41 42 15 16 17 15 16 17 15 16 17 19 27 19 27 19 27 18 18 18 20 20 22 22 21 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 14 14 14 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -178.1772 -0.0481 -0.1793 179.1759 0.2511 161.2044 178.408 -20.6387 179.6822 -0.3457 16.9992 -163.0287 -23.6286 98.7707 -144.8928 127.9347 -109.6661 6.6705 0.3389 -178.9574 -179.6925 1.0113 57.9735 -64.2126 179.749 -67.3491 170.4648 54.4264 176.984 54.7979 -61.2405 -35.0451 147.9651 -161.9138 21.0964 82.0197 -94.9701 -59.0236 179.9465 58.9298 61.8886 -59.1413 179.842 -178.9949 59.9752 -61.0415 95.0791 37.3133 -142.1767 160.0574 -21.3606 -79.1265 -177.4551 62.3371 -57.2539 138.0671 -94.5108 173.296 85.8468 102.0122 -66.942 172.8621 55.8292 -178.5896 -58.3966 61.301 -61.6752 58.5178 178.2155 58.8976 179.0906 -61.2117 -178.8632 -59.9732 62.1306 58.6793 177.5694 -60.3269 -56.4625 62.4276 -175.4686 -91.0727 143.359 29.7766 -60.6498 179.3575 59.3536 178.9361 58.9434 -61.0605 59.6259 -60.3668 179.6293 67.7277 -172.7096 -52.9669 -173.9595 -54.3967 65.346 -55.1093 64.4534 -175.8039 54.7875 -65.9453 174.507 -63.5224 175.7449 56.1972 177.7472 57.0145 -62.5332 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|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. saddle point 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. -0.03254 0.00060 0.00118 0.00170 0.00179 0.00194 0.00279 0.00337 0.00350 0.00355 0.00379 0.00459 0.00481 0.00531 0.00625 0.01253 0.01427 0.01812 0.02057 0.02251 0.02390 0.02736 0.02994 0.03190 0.03377 0.03450 0.03792 0.03868 0.04101 0.04303 0.04550 0.04562 0.04579 0.04606 0.04645 0.04665 0.04680 0.04963 0.04993 0.05238 0.05295 0.05462 0.05494 0.05709 0.05933 0.06444 0.06501 0.07714 0.08709 0.09027 0.09344 0.09983 0.10345 0.10396 0.10470 0.10775 0.11763 0.12335 0.12482 0.12535 0.12884 0.13284 0.13638 0.13874 0.14237 0.14933 0.15235 0.15859 0.16819 0.16899 0.17138 0.17272 0.17776 0.19477 0.19617 0.20527 0.22081 0.22883 0.23846 0.24372 0.25766 0.26835 0.27966 0.29699 0.29782 0.29859 0.30604 0.31790 0.32097 0.32260 0.32562 0.33271 0.33480 0.34064 0.34326 0.34377 0.34545 0.34580 0.34884 0.35279 0.35309 0.35338 0.35532 0.35569 0.35606 0.35632 0.35684 0.35766 0.36246 0.36341 0.36716 0.36872 0.38882 0.39790 0.43660 0.44524 0.46096 0.47234 0.52216 0.54287 0.61450 0.81603 1.18422 R6 R13 R12 A77 A6 1 0.79750 -0.55687 0.15655 0.07204 0.04559 A79 A75 A76 D56 D6 Angle between quadratic step and forces= 77.98 degrees. 1 2 0.00039826 0.00000038 0.00000012 0.00000005 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.52171 2.58559 2.04723 2.54318 2.58130 2.72164 2.04214 2.59957 2.04261 2.77375 1.92050 2.88418 2.22120 2.84794 2.06311 2.05938 2.07404 2.67617 2.07269 5.35580 5.45312 1.81943 1.83030 2.67249 2.86134 2.05991 2.06782 2.85534 2.05954 2.06403 2.82317 2.82143 2.81957 2.05174 2.05240 2.05408 2.05019 2.05246 2.05442 2.05260 2.05063 2.05245 2.32941 2.33085 1.80513 2.15225 2.00160 2.12886 1.82038 2.26898 2.14464 2.12049 1.88342 2.27928 1.91423 2.12251 2.24638 1.94751 2.03295 1.86110 1.89358 1.90370 1.81712 1.95762 1.88973 1.87583 1.92852 1.93037 1.87908 1.91872 1.87098 1.91871 1.94133 1.87342 1.94114 2.00010 2.33371 0.87865 1.88378 1.48199 1.87403 1.89610 1.85620 1.93659 1.94693 1.94405 1.88237 2.01347 1.92516 1.92497 1.85206 1.85106 1.89174 1.87991 1.93853 1.93491 1.89663 1.90001 1.91281 1.52389 1.89742 1.89192 1.89626 1.92622 1.92427 1.92694 1.91172 1.88854 1.89387 1.91478 1.92841 1.92591 1.89713 1.91085 1.88996 1.92775 1.92334 1.91429 1.99441 1.97248 2.31472 3.05122 3.30701 -3.10978 -0.00084 -0.00313 3.12721 0.00438 2.81355 3.11381 -0.36021 3.13605 -0.00603 0.29669 -2.84539 -0.41240 1.72387 -2.52886 2.23288 -1.91403 0.11642 0.00591 -3.12340 -3.13622 0.01765 1.01183 -1.12072 3.13721 -1.17546 2.97517 0.94992 3.08895 0.95640 -1.06885 -0.61165 2.58248 -2.82593 0.36820 1.43151 -1.65754 -1.03016 3.14066 1.02852 1.08016 -1.03221 3.13884 -3.12405 1.04676 -1.06537 1.65944 0.65124 -2.48145 2.79353 -0.37281 -1.38102 -3.09718 1.08799 -0.99927 2.40973 -1.64952 3.02459 1.49831 1.78045 -1.16836 3.01701 0.97440 -3.11698 -1.01921 1.06991 -1.07643 1.02133 3.11045 1.02796 3.12572 -1.06835 -3.12175 -1.04673 1.08438 1.02415 3.09917 -1.05290 -0.98546 1.08957 -3.06251 -1.58952 2.50209 0.51970 -1.05854 3.13038 1.03592 3.12302 1.02876 -1.06571 1.04067 -1.05360 3.13512 1.18207 -3.01435 -0.92445 -3.03617 -0.94940 1.14050 -0.96184 1.12492 -3.06836 0.95622 -1.15096 3.04572 -1.10867 3.06733 0.98083 3.10227 0.99509 -1.09141 -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 0.00000 -0.00000 -0.00001 -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 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1.086109 2.929376 2.355651 3.608811 2.976410 2.464433 3.673373 1.781604 1.775107 0.000000 5.352787 4.470778 4.928870 3.260163 3.612705 3.247905 4.899623 5.702299 1.526241 2.545902 2.084776 3.118825 3.455106 2.724561 3.494011 4.379781 2.782679 4.941898 4.950655 5.290554 5.550188 4.427588 6.248872 6.223773 5.205991 3.933685 3.855579 4.546884 6.170100 6.205144 4.084170 5.458904 4.022099 6.890324 6.789355 5.783438 5.850254 6.903111 6.841571 0.000000 5.371693 4.654209 5.165082 3.596714 3.766445 3.440468 4.885896 5.593074 2.322839 2.791706 3.130208 3.330667 3.792779 2.491661 4.016326 4.335388 2.823223 4.895777 4.703089 4.854744 4.879974 3.621210 5.455622 5.627802 4.243962 3.001595 3.274399 3.538194 5.367793 5.109982 2.932703 4.450369 3.230190 6.106461 5.930988 5.162691 4.692393 5.871444 5.716510 1.232672 0.000000 6.034182 5.193727 5.703614 3.882337 4.069445 3.470314 5.434804 6.165136 2.307116 3.554577 2.368320 3.943407 4.363502 3.911064 4.032561 5.308513 3.550464 5.767022 6.037754 6.455673 6.707423 5.544952 7.443065 7.311709 6.197661 5.112880 4.884320 5.363623 7.062716 7.247107 4.942555 6.162195 4.722701 7.856693 7.595326 6.585809 6.920706 8.001979 7.790888 1.233434 2.258326 0.000000 3.636275 2.525340 2.873979 1.440230 2.464973 2.745431 3.579723 4.591451 1.175407 2.126910 1.787498 3.462079 2.367457 2.401222 3.765430 4.479875 3.792370 5.299455 3.495652 4.146503 4.674182 3.967748 5.589117 5.128292 5.082662 3.880125 3.129267 4.924762 5.702444 6.284265 4.838883 5.936971 4.254497 6.213191 6.537542 5.105786 6.179892 6.716406 7.069563 2.141467 2.754421 2.842521 0.000000 C11H24N4O4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14209999999997 AuxInfo=1/0/N:2;5;7;10;12;21;22;28;29;30;40;1;4;9;25;16;20;41;42;3;6;8;11;13;14;15;17;18;19;23;24;26;27;31;32;33;34;35;36;37;38;39;43/rA:43nN0C0H0N0C0H0C0H0N0C0H0C0H0H0H0O0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4748,2.4936,-1.6491;-.2107,2.0794,-1.7557;.2376,1.7716,-2.6927;.4891,2.1088,-.6066;-.4007,2.5761,.3185;-.1224,2.7049,1.3547;-1.5938,2.813,-.324;-2.5165,3.2,.0848;2.5752,.7303,.1265;2.5215,-.483,-.6978;3.4615,1.216,.0196;3.6364,-1.4427,-.3702;2.5688,-.1861,-1.7474;1.5515,-.9503,-.5297;4.6074,-.9555,-.5261;3.4844,-2.5664,-1.2185;3.5819,-1.7325,.6862;4.168,-3.2048,-.9902;-.4346,-.2626,-2.431;-.6694,-1.2017,-2.3974;-1.8263,-1.3192,-1.5926;-1.4641,-.9547,-.1683;-2.15,-2.3572,-1.6703;-2.6339,-.6866,-1.9733;-2.5902,-1.0615,.8335;-.6703,-1.6052,.1983;-1.1131,.0785,-.1193;-2.0566,-.64,2.1637;-3.7229,-.1611,.4658;-3.0805,-2.4671,.9338;-1.2451,-1.3061,2.4405;-2.8609,-.7017,2.8909;-1.6944,.3818,2.085;-4.1897,-.519,-.4458;-4.4449,-.1754,1.2771;-3.3331,.8439,.3245;-2.2385,-3.1142,1.1622;-3.5388,-2.7585,-.0057;-3.8172,-2.515,1.7305;2.2966,.5535,1.6166;1.4542,-.3083,1.8759;2.9221,1.3489,2.3219;1.7068,1.4291,-.2465; 0.3841203 0.2463768 0.2211661 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 816 816 816 816 816 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -953.762346260459 -953.762346260 1 9.498283677127e+02 -5.476835989595e+03 1.949162897096e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762547234 LenY= 14761860822 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 13032 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.94D-14 1.00D-09 XBig12= 1.72D+02 5.30D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.94D-14 1.00D-09 XBig12= 5.23D+01 1.87D+00. 129 vectors produced by pass 2 Test12= 4.94D-14 1.00D-09 XBig12= 7.80D-01 5.11D-02. 129 vectors produced by pass 3 Test12= 4.94D-14 1.00D-09 XBig12= 6.64D-03 5.12D-03. 129 vectors produced by pass 4 Test12= 4.94D-14 1.00D-09 XBig12= 3.30D-05 3.35D-04. 125 vectors produced by pass 5 Test12= 4.94D-14 1.00D-09 XBig12= 1.10D-07 1.40D-05. 54 vectors produced by pass 6 Test12= 4.94D-14 1.00D-09 XBig12= 2.50D-10 6.55D-07. 4 vectors produced by pass 7 Test12= 4.94D-14 1.00D-09 XBig12= 4.96D-13 6.33D-08. 3 vectors produced by pass 8 Test12= 4.94D-14 1.00D-09 XBig12= 3.34D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 831 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.822 -4.249 230.765 1.351 10.884 254.787 295.050 -1.232 259.432 3.676 15.146 293.224 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT49047.200S 2025-06-13T22:44:48.000 -18.97343 -18.96703 -18.92412 -18.92281 -14.30662 -14.21506 -14.15194 -14.13587 -10.16496 -10.10269 -10.09746 -10.09313 -10.09272 -10.09109 -10.09053 -10.08017 -10.06318 -10.04018 -10.03634 -1.02874 -1.00489 -0.99772 -0.98322 -0.94416 -0.93446 -0.89413 -0.78965 -0.73526 -0.70771 -0.70648 -0.70399 -0.66923 -0.63291 -0.58735 -0.57598 -0.52510 -0.52059 -0.51772 -0.49764 -0.49377 -0.49115 -0.48351 -0.48327 -0.46379 -0.44590 -0.43531 -0.42493 -0.41958 -0.41320 -0.40340 -0.38985 -0.38317 -0.37905 -0.37587 -0.37445 -0.36458 -0.36409 -0.36292 -0.36155 -0.35866 -0.35562 -0.34757 -0.34151 -0.33347 -0.31004 -0.30438 -0.26203 -0.25263 -0.24795 -0.24097 -0.24043 -0.23040 -0.22378 -0.21942 -0.18836 0.01986 0.02530 0.02833 0.03876 0.04430 0.05191 0.05619 0.06450 0.06763 0.07324 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2.92903 2.94237 2.94506 2.95248 2.96075 2.96905 2.97421 2.98918 2.98981 3.00036 3.01320 3.01663 3.03495 3.04346 3.04874 3.05608 3.05921 3.06709 3.07664 3.08708 3.09828 3.11031 3.11690 3.12830 3.13236 3.13590 3.15108 3.15756 3.16570 3.17293 3.18178 3.18919 3.19121 3.20145 3.21285 3.22491 3.23758 3.24372 3.24849 3.25414 3.26814 3.28516 3.29937 3.30660 3.31099 3.32094 3.33206 3.33956 3.35542 3.36101 3.37351 3.37898 3.38265 3.39491 3.40308 3.41083 3.41523 3.41848 3.42677 3.43709 3.43937 3.45608 3.46276 3.47081 3.47692 3.48339 3.48611 3.48836 3.49691 3.50220 3.50740 3.51497 3.52198 3.53431 3.54027 3.54531 3.55832 3.56371 3.56935 3.57375 3.58704 3.59412 3.59962 3.60471 3.61851 3.62070 3.63899 3.64399 3.65438 3.66866 3.67242 3.67990 3.69013 3.71813 3.72862 3.73138 3.74074 3.75118 3.78214 3.79495 3.80487 3.80723 3.81646 3.84845 3.88028 3.88370 3.90107 3.90405 3.92691 3.93334 3.96674 3.97854 3.98416 3.99312 4.01586 4.03230 4.03880 4.05924 4.08459 4.10266 4.12098 4.12642 4.13213 4.15859 4.16419 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7.34449 7.34690 7.35899 7.54303 22.50200 22.53445 22.54265 22.55837 22.60028 22.63941 22.66289 22.69428 22.98746 23.00908 23.63455 32.41436 32.51116 32.67723 32.72270 43.98483 44.07610 44.10972 44.15071 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N C H N C H C H N C H C H H H O H H H O C C H H N H H C C C H H H H H H H H H C O O H -0.690029 0.240212 0.122603 -0.622963 0.020582 0.108226 -0.032862 0.099359 -0.219462 0.059273 0.232924 0.129891 0.084970 0.056781 0.048557 -0.632232 0.053441 0.374653 0.354136 -0.613630 0.164926 -0.112432 0.075852 0.087142 0.166819 0.143298 0.032008 -0.137299 -0.174693 -0.163322 0.126332 0.127258 0.118607 0.131974 0.125181 0.122850 0.131010 0.130615 0.124582 0.745841 -0.728773 -0.743176 0.330969 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 7 9 10 12 16 20 21 22 25 28 29 30 40 41 42 N C N C C N C C O O C C N C C C C O O -0.690029 0.362816 -0.622963 0.128808 0.066498 0.344430 0.201023 0.231889 -0.257580 -0.259493 0.327921 0.062874 0.166819 0.234898 0.205312 0.222884 0.745841 -0.728773 -0.743176 0.00000 -4.04114876e+00 -4.32579079e+00 1.83861836e-01 2.54822327e+02 -4.24878646e+00 2.30765228e+02 1.35105038e+00 1.08843153e+01 2.54786742e+02 -1049.0397 -0.0008 0.0008 0.0010 10.7749 13.0204 17.1100 28.6061 36.1758 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1049.0395 27.8686 36.1223 41.7240 50.2311 58.3131 63.7872 72.1537 74.5318 92.0774 101.9249 107.7220 111.7885 123.1362 131.5165 135.3489 156.6129 222.3389 248.0129 253.5981 258.3670 282.1462 294.2051 322.5844 347.4008 360.8146 365.1378 381.6636 419.1051 453.9130 467.9269 533.3594 546.8800 594.5665 607.9879 670.9723 703.2577 765.9962 782.6907 785.1290 800.8322 810.3533 827.7446 834.0453 848.9153 913.9790 922.0283 955.6247 960.2240 974.9864 976.4929 1044.9666 1059.2878 1078.8592 1079.6136 1083.0208 1103.3281 1106.1895 1112.3888 1117.7675 1138.7680 1141.0311 1156.9987 1199.7259 1212.2298 1234.1242 1245.1576 1253.3431 1253.4999 1279.5793 1288.5438 1296.0709 1318.4636 1323.9703 1339.7357 1366.3713 1369.6035 1383.1287 1409.1667 1421.6277 1435.3164 1435.7723 1449.4805 1453.4235 1463.3961 1465.7024 1466.8522 1471.8601 1476.2718 1477.6817 1488.5021 1489.8535 1492.9139 1498.7273 1501.8261 1510.3180 1521.1549 1594.6715 1629.1225 1761.3543 3000.6324 3043.1535 3047.1478 3072.2062 3073.4185 3080.7544 3085.6166 3092.7584 3119.8733 3139.0666 3147.0791 3189.5675 3195.9980 3200.3213 3206.4251 3206.6552 3207.1673 3210.1066 3213.3540 3230.6072 3494.9611 3716.5022 3809.3092 1.1276 7.6913 5.3731 5.5886 6.6904 3.5988 6.8732 4.4213 4.5227 5.9276 4.6452 2.5373 2.6071 2.9126 5.4721 3.1298 3.2760 2.9226 1.1899 1.2410 2.5649 1.0674 3.3960 1.0667 3.2804 6.8332 2.1317 2.6479 1.1081 2.2059 2.7290 2.7029 4.0273 5.6679 3.9187 4.0052 4.1608 1.7671 3.6301 1.2443 1.1774 3.8003 1.8857 1.2970 1.3300 3.1297 6.4632 2.1017 2.5862 2.6573 4.4045 2.4202 1.6640 2.2117 1.2030 1.9230 5.2266 3.9255 1.6617 1.4100 1.9151 1.3065 1.5358 6.6367 1.2731 1.1638 1.4049 1.3862 1.5714 5.1891 1.9706 1.5939 1.3328 2.2136 3.1825 1.2844 1.2108 1.6736 1.2587 1.2218 1.1534 1.1452 1.2109 1.1170 1.0416 1.1860 1.0401 1.0486 1.4063 1.1908 2.5017 1.1629 1.1000 1.0772 2.7852 1.0908 1.0829 1.0745 1.1327 10.8422 1.0572 1.0639 1.1056 1.0611 1.0619 1.0315 1.0324 1.0326 1.1006 1.1032 1.1083 1.0929 1.1089 1.1080 1.1021 1.0936 1.1083 1.1081 1.1074 1.1049 1.0751 1.0658 1.0667 0.7311 0.0035 0.0041 0.0057 0.0099 0.0072 0.0165 0.0136 0.0148 0.0296 0.0284 0.0173 0.0192 0.0260 0.0558 0.0338 0.0473 0.0851 0.0431 0.0470 0.1009 0.0501 0.1732 0.0654 0.2333 0.5241 0.1675 0.2273 0.1147 0.2678 0.3521 0.4530 0.7097 1.1805 0.8535 1.0624 1.2124 0.6109 1.3102 0.4519 0.4449 1.4703 0.7612 0.5316 0.5647 1.5404 3.2373 1.1308 1.4050 1.4883 2.4745 1.5570 1.1001 1.5167 0.8261 1.3289 3.7487 2.8301 1.2115 1.0379 1.4632 1.0022 1.2113 5.6281 1.1023 1.0443 1.2833 1.2830 1.4547 5.0059 1.9278 1.5775 1.3651 2.2861 3.3656 1.4129 1.3382 1.8864 1.4726 1.4549 1.4000 1.3909 1.4989 1.3902 1.3142 1.5012 1.3186 1.3384 1.8058 1.5320 3.2658 1.5208 1.4444 1.4256 3.7013 1.4660 1.4764 1.6098 1.7713 19.8180 5.6085 5.8050 6.0482 5.9009 5.9096 5.7683 5.7912 5.8194 6.3120 6.4047 6.4671 6.5509 6.6733 6.6861 6.6759 6.6255 6.7168 6.7279 6.7372 6.7940 7.7371 8.6737 9.1197 8286.1727 12.1987 2.3205 12.3052 3.4986 6.4653 1.0115 5.9380 10.1957 19.9123 6.8703 25.2788 9.6599 3.2577 17.3316 4.7916 1.9799 3.8687 0.8659 160.5980 37.6285 0.0014 1.5388 0.3910 0.7684 51.4281 5.0090 0.8511 184.9746 2.1790 0.7442 1.9459 33.7831 186.6652 28.1660 11.5943 26.4368 50.1222 1.7849 71.0278 7.0804 409.4246 53.0770 64.7518 1.2638 59.5335 18.1790 206.1140 21.8531 36.1117 8.1040 107.6126 72.8224 46.2885 0.1144 1.6056 118.9231 122.2069 36.3556 25.6511 37.3947 2.5297 0.1038 6.7903 8.0026 4.7848 20.8622 34.7992 12.4949 1.7140 0.7899 8.7908 27.0560 244.3983 5.3488 3.4625 2.5455 228.4169 16.7947 32.4640 1.3203 2.9407 14.4547 4.1037 0.6548 14.0738 2.0584 7.5413 18.5300 0.6313 23.2613 20.6600 37.5731 66.5066 31.6235 6.3583 6.3383 147.9354 25.4143 1252.0042 82.4699 48.5531 54.9046 19.0270 47.7001 12.6896 11.1386 9.1824 30.0637 15.3781 3.8271 23.1989 1.8677 0.2415 0.6560 12.7254 2.2943 3.5032 3.7550 23.4043 45.0679 258.2067 86.7731 -0.03 0.00 -0.00 -0.01 0.01 0.02 -0.02 0.02 0.00 -0.02 0.03 -0.02 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.03 -0.00 -0.01 0.03 -0.00 -0.02 0.00 -0.02 -0.01 0.05 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 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