Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 21 21 35 35 231 (6D, 7F) 6-31+G(d,p) 57 57 C1[X(C7H12O2)] C1[X(C7H12O2)] RM06 6-31+G(d,p) FOpt #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 116.0737 0 1 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8425,-1.1777,-.0001;2.1096,-1.9805,-.0007;3.8924,-1.4571,.0003;2.4731,.1034,.0002;3.206,.9076,.001;1.0714,.5799,-.0002;.7952,1.7682,-.0001;.1856,-.4149,-.0003;-1.2678,-.1787,0;-1.6743,.5577,1.2642;-1.3032,1.5853,1.2754;-2.7689,.5837,1.3234;-1.2998,.031,2.1499;-1.8324,-1.5875,.0004;-2.9272,-1.5479,.0003;-1.505,-2.1363,-.8899;-1.505,-2.1358,.8911;-1.6745,.5572,-1.2644;-1.3011,.0296,-2.15;-2.7691,.5844,-1.3228;-1.3024,1.5845,-1.2764; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=tert_butyl_acrylate.log chk=tert_butyl_acrylate.chk Mem=12000MB NProc=12 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=1,72=2,74=-54/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=1,72=2,74=-54/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=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 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 1 1 12 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 4 4 6 6 8 9 9 9 10 10 10 14 14 14 18 18 18 2 3 4 5 6 7 8 9 10 14 18 11 12 13 15 16 17 19 20 21 1.0869 1.0865 1.3333 1.0881 1.4804 1.22 1.3321 1.4725 1.5184 1.5177 1.5184 1.0927 1.0965 1.0964 1.0956 1.0959 1.0959 1.0964 1.0965 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 1 1 5 4 4 7 6 8 8 8 10 10 14 9 9 9 11 11 12 9 9 9 15 15 16 9 9 9 19 19 20 1 1 1 4 4 4 6 6 6 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 3 4 4 5 6 6 7 8 8 9 10 14 18 14 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 117.4928 121.5228 120.9844 121.5686 124.8598 113.5716 121.8631 112.907 125.2299 122.4493 110.0128 102.6029 109.9933 110.5091 112.7422 110.5155 111.9449 108.8843 110.3753 108.4312 109.1149 107.9891 109.7655 110.6998 110.7042 108.4575 108.4584 108.6917 110.3792 108.8892 111.9381 107.9922 109.1173 108.4237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 1 1 5 5 4 7 6 6 6 8 8 8 14 14 14 18 18 18 8 8 8 10 10 10 18 18 18 8 8 8 10 10 10 14 14 14 1 1 1 1 4 4 4 4 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 6 6 6 6 8 8 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 5 6 5 6 7 8 7 8 9 9 10 14 18 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 179.9908 0.0044 -0.0139 179.9997 -179.9938 0.0281 0.0188 -179.9593 179.9653 -0.012 -62.3599 -179.9738 62.4136 69.0074 -171.1198 -52.745 -178.4002 -58.5274 59.8474 -54.17 65.7029 -175.9223 -179.9794 -60.282 60.3192 62.7595 -177.543 -56.9418 -62.7381 56.9593 177.5605 52.7986 171.1825 -68.955 175.9868 -65.6293 54.2332 -59.7865 58.5974 178.4599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 231 A 231 A 372 231 473.1186391914 21 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 NBasis= 231 RedAO= T EigKep= 1.95D-05 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 Berny optimization. local minimum Step number 4 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00476 0.00523 0.00531 0.00990 0.01146 0.02068 0.02794 0.02949 0.02971 0.04357 0.05552 0.05560 0.05681 0.05778 0.05815 0.05900 0.06037 0.07221 0.07933 0.15709 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16066 0.16536 0.16633 0.21957 0.24918 0.25147 0.28371 0.30465 0.30571 0.31300 0.34050 0.34079 0.34085 0.34096 0.34140 0.34141 0.34177 0.34427 0.34529 0.34531 0.35021 0.35163 0.35213 0.37545 0.58350 0.60245 0.95387 -7.65743106e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.05403 2.05310 2.51988 2.05623 2.79755 2.30545 2.51721 2.78235 2.86936 2.86812 2.86935 2.06488 2.07199 2.07186 2.07035 2.07096 2.07095 2.07186 2.07199 2.06489 2.05062 2.12096 2.11160 2.12185 2.17928 1.98206 2.12706 1.97045 2.18568 2.13693 1.91992 1.79079 1.91982 1.92884 1.96771 1.92885 1.95379 1.90039 1.92645 1.89246 1.90441 1.88478 1.91577 1.93213 1.93213 1.89294 1.89295 1.89701 1.92645 1.90043 1.95374 1.88481 1.90442 1.89243 -3.14155 -0.00007 0.00005 3.14153 -3.14143 0.00015 0.00006 -3.14155 3.14143 -0.00017 -1.08883 3.14156 1.08880 1.20404 -2.98701 -0.92094 -3.11404 -1.02191 1.04416 -0.94577 1.14637 -3.07075 -3.14137 -1.05222 1.05265 1.09536 -3.09867 -0.99380 -1.09503 0.99412 3.09900 0.92153 2.98766 -1.20343 3.07140 -1.14566 0.94643 -1.04352 1.02261 3.11470 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 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 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00002 -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 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00002 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 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00004 0.00001 0.00006 0.00003 0.00003 -0.00001 0.00028 0.00027 0.00025 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00007 0.00007 0.00007 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00000 -0.00000 -0.00000 0.00004 0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00003 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00009 0.00001 0.00000 0.00009 -0.00004 -0.00000 -0.00006 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00010 -0.00009 -0.00006 -0.00005 0.00012 0.00013 0.00002 0.00006 0.00008 -0.00008 -0.00009 -0.00007 -0.00010 -0.00010 -0.00009 -0.00020 -0.00021 -0.00020 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 0.00000 0.00001 0.00000 -0.00012 -0.00015 -0.00013 -0.00005 -0.00007 -0.00005 -0.00015 -0.00017 -0.00015 -0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00003 0.00002 0.00000 0.00006 -0.00001 0.00001 0.00007 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00006 -0.00008 0.00000 -0.00002 0.00015 0.00013 0.00030 0.00033 0.00033 -0.00006 -0.00006 -0.00005 -0.00007 -0.00008 -0.00006 -0.00013 -0.00014 -0.00013 -0.00007 -0.00006 -0.00007 -0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00008 -0.00010 -0.00009 -0.00005 -0.00007 -0.00006 -0.00011 -0.00013 -0.00012 2.05403 2.05310 2.51985 2.05623 2.79755 2.30544 2.51723 2.78236 2.86937 2.86812 2.86936 2.06488 2.07199 2.07186 2.07035 2.07095 2.07096 2.07186 2.07199 2.06489 2.05064 2.12096 2.11159 2.12183 2.17927 1.98208 2.12703 1.97048 2.18568 2.13700 1.91990 1.79080 1.91989 1.92881 1.96771 1.92882 1.95378 1.90040 1.92644 1.89245 1.90441 1.88478 1.91578 1.93212 1.93213 1.89294 1.89295 1.89700 1.92645 1.90042 1.95376 1.88480 1.90441 1.89243 -3.14158 -0.00003 0.00003 3.14157 -3.14149 0.00007 0.00006 -3.14157 3.14159 -0.00004 -1.08853 -3.14129 1.08913 1.20399 -2.98707 -0.92099 -3.11411 -1.02198 1.04410 -0.94590 1.14623 -3.07088 -3.14144 -1.05228 1.05258 1.09532 -3.09871 -0.99385 -1.09503 0.99413 3.09900 0.92145 2.98756 -1.20352 3.07135 -1.14573 0.94638 -1.04363 1.02248 3.11458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001313 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.710987e-09 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 1 1 1 4 4 6 6 8 9 9 9 10 10 10 14 14 14 18 18 18 2 3 4 5 6 7 8 9 10 14 18 11 12 13 15 16 17 19 20 21 1.0869 1.0865 1.3335 1.0881 1.4804 1.22 1.3321 1.4724 1.5184 1.5177 1.5184 1.0927 1.0964 1.0964 1.0956 1.0959 1.0959 1.0964 1.0964 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 4 4 7 6 8 8 8 10 10 14 9 9 9 11 11 12 9 9 9 15 15 16 9 9 9 19 19 20 1 1 1 4 4 4 6 6 6 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 3 4 4 5 6 6 7 8 8 9 10 14 18 14 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 117.492 121.5222 120.9858 121.573 124.8634 113.5636 121.8715 112.8985 125.23 122.4372 110.0031 102.6046 109.9974 110.5143 112.7416 110.515 111.9442 108.8841 110.3772 108.4298 109.1144 107.99 109.7656 110.7026 110.7028 108.4575 108.458 108.6904 110.3776 108.8865 111.941 107.9914 109.115 108.4282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 1 1 5 5 4 7 6 6 6 8 8 8 14 14 14 18 18 18 8 8 8 10 10 10 18 18 18 8 8 8 10 10 10 14 14 1 1 1 1 4 4 4 4 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 6 6 6 6 8 8 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 5 6 5 6 7 8 7 8 9 9 10 14 18 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 -179.9973 -0.0038 0.0028 179.9964 -179.9908 0.0086 0.0032 -179.9974 179.9909 -0.0097 -62.3852 -180.0017 62.3836 68.9866 -171.1429 -52.766 -178.4215 -58.551 59.8259 -54.1885 65.6821 -175.9411 -179.9873 -60.2879 60.3126 62.7597 -177.5409 -56.9404 -62.7405 56.9588 177.5593 52.7999 171.1803 -68.9516 175.9782 -65.6415 54.2266 -59.7892 58.5912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8425,-1.1777,0;2.1096,-1.9805,-.0007;3.8924,-1.4571,.0003;2.4731,.1034,.0002;3.206,.9076,.001;1.0714,.5799,-.0002;.7952,1.7682,-.0001;.1856,-.415,-.0003;-1.2678,-.1787,0;-1.6743,.5577,1.2642;-1.3032,1.5853,1.2754;-2.7689,.5837,1.3234;-1.2998,.031,2.1499;-1.8324,-1.5875,.0004;-2.9272,-1.5479,.0003;-1.5049,-2.1363,-.8899;-1.5051,-2.1358,.8911;-1.6745,.5572,-1.2644;-1.3011,.0296,-2.15;-2.7691,.5844,-1.3228;-1.3024,1.5845,-1.2764; 0.000000 1.086949 0.000000 1.086466 1.858007 0.000000 1.333336 2.115350 2.109433 0.000000 2.116792 3.089201 2.462301 1.088105 0.000000 2.495172 2.762874 3.479556 1.480423 2.159623 0.000000 3.587472 3.972464 4.471624 2.363656 2.559865 1.219987 0.000000 2.764220 2.480500 3.850538 2.345495 3.297331 1.332099 2.266675 0.000000 4.229984 3.828033 5.316248 3.751535 4.603876 2.459196 2.836624 1.472497 0.000000 5.001129 4.728683 6.053521 4.359454 5.053318 3.022973 3.026907 2.450347 1.518416 0.000000 5.142750 5.098129 6.154396 4.252342 4.734623 2.876971 2.462405 2.800911 2.177074 1.092688 0.000000 6.028362 5.668150 7.091396 5.427642 6.128056 4.061985 3.982071 3.387942 2.141381 1.096458 1.775887 0.000000 4.820950 4.505023 5.813265 4.342901 5.068393 3.247600 3.468285 2.651142 2.160303 1.096391 1.783438 1.773930 0.000000 4.692765 3.961544 5.726259 4.625586 5.622385 3.623499 4.262025 2.333878 1.517724 2.494772 3.460142 2.709486 2.742883 0.000000 5.781579 5.055421 6.820254 5.647153 6.606576 4.529575 4.985293 3.312592 2.151379 2.756934 3.752423 2.513814 3.124449 1.095591 0.000000 4.539898 3.725607 5.512270 4.651144 5.679117 3.847972 4.618158 2.571410 2.163405 3.453417 4.310410 3.727488 3.738900 1.095899 1.778081 0.000000 4.540158 3.726312 5.512418 4.651158 5.678827 3.848091 4.618067 2.571801 2.163466 2.724457 3.746382 3.029818 2.514323 1.095907 1.778098 1.780952 0.000000 5.001131 4.728230 6.053673 4.359740 5.054066 3.023023 3.027271 2.450043 1.518403 2.528583 2.765060 2.809756 3.474831 2.494859 2.756868 2.724640 3.453522 0.000000 4.821724 4.504776 5.814331 4.344322 5.070694 3.248567 3.469765 2.651207 2.160328 3.474885 3.762137 3.811227 4.299871 2.742556 3.123598 2.514062 3.738808 1.096376 0.000000 6.028583 5.668158 7.091766 5.427845 6.128510 4.061832 3.981807 3.387833 2.141430 2.809219 3.146641 2.646147 3.811096 2.710238 2.514441 3.031063 3.728042 1.096456 1.773951 0.000000 5.141853 5.096885 6.153610 4.251746 4.734532 2.876246 2.462232 2.800033 2.176984 2.765412 2.551846 3.148180 3.762036 3.460172 3.752638 3.746266 4.310417 1.092695 1.783459 1.775808 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8425,1.1777,0;2.1096,1.9805,.0007;3.8924,1.4571,-.0003;2.4731,-.1034,-.0002;3.206,-.9076,-.001;1.0714,-.5799,.0002;.7952,-1.7682,.0001;.1856,.415,.0003;-1.2678,.1787,0;-1.6743,-.5577,-1.2642;-1.3032,-1.5853,-1.2754;-2.7689,-.5837,-1.3234;-1.2998,-.031,-2.1499;-1.8324,1.5875,-.0004;-2.9272,1.5479,-.0003;-1.5049,2.1363,.8899;-1.5051,2.1358,-.8911;-1.6745,-.5572,1.2644;-1.3011,-.0296,2.15;-2.7691,-.5844,1.3228;-1.3024,-1.5845,1.2764; 2.6339757 1.1409307 0.9669590 -19.28567 -19.23582 -10.40317 -10.33598 -10.28268 -10.28062 -10.25174 -10.25000 -10.24999 -1.13435 -1.05057 -0.84188 -0.80065 -0.70906 -0.70892 -0.67407 -0.61736 -0.53264 -0.52004 -0.49895 -0.49238 -0.46998 -0.45233 -0.45162 -0.42758 -0.40588 -0.39851 -0.39066 -0.37940 -0.37177 -0.36755 -0.35183 -0.32627 -0.30317 -0.29777 -0.05229 -0.01339 -0.00594 -0.00291 0.00071 0.00842 0.01272 0.02509 0.03045 0.03666 0.03871 0.04764 0.05209 0.05223 0.07121 0.07302 0.07796 0.08862 0.09495 0.09603 0.10522 0.10681 0.12372 0.12444 0.13233 0.14376 0.15698 0.15850 0.16469 0.17864 0.18352 0.19265 0.20195 0.20471 0.20872 0.24057 0.24216 0.25134 0.25352 0.25969 0.26910 0.27343 0.27643 0.29338 0.29711 0.29849 0.30874 0.31239 0.32893 0.33673 0.35114 0.35558 0.36756 0.41231 0.42278 0.45166 0.47856 0.51996 0.60498 0.63395 0.63564 0.65353 0.66309 0.67984 0.69388 0.69453 0.72480 0.72764 0.73743 0.76999 0.77132 0.79332 0.80705 0.82408 0.83459 0.86012 0.88135 0.90293 0.93417 0.94291 0.94456 0.95950 0.96244 0.98255 0.99303 1.01890 1.03493 1.09374 1.09733 1.10739 1.11251 1.14712 1.16653 1.18140 1.22591 1.24575 1.28067 1.29750 1.33492 1.34876 1.35695 1.36327 1.40759 1.40822 1.43415 1.45316 1.45939 1.46789 1.47582 1.52695 1.61829 1.68031 1.71275 1.77107 1.78683 1.79946 1.82613 1.84084 1.85425 1.86974 1.87140 1.89208 1.92682 1.93989 1.94043 1.97594 2.00152 2.00747 2.01877 2.01947 2.04681 2.05105 2.05975 2.06276 2.07947 2.09624 2.10564 2.10818 2.14837 2.14963 2.16220 2.17276 2.22581 2.30799 2.31581 2.35236 2.35888 2.37867 2.38158 2.41308 2.45116 2.53200 2.56071 2.57983 2.59461 2.59833 2.65397 2.68106 2.71058 2.72448 2.74940 2.75234 2.75543 2.78079 2.82489 2.85416 2.86652 2.88479 2.96227 2.96852 3.00188 3.01303 3.10791 3.15730 3.22301 3.28188 3.29367 3.29561 3.29992 3.39680 3.40929 3.41194 3.41799 3.45030 3.47140 3.49059 3.62647 4.27933 4.30896 4.39518 4.51282 4.51909 4.54437 4.61129 4.66072 4.77986 1-A. -0.7555 3.2590 -0.0008 3.3454 -44.8528 -60.4598 -55.8533 3.5213 -0.0012 0.0010 8.8691 -6.7378 -2.1313 3.5213 -0.0012 0.0010 20.0300 16.0206 0.0002 -0.4193 7.5413 -0.0119 -4.1964 -0.9066 0.0020 0.0032 -1012.0622 -452.6955 -237.4946 20.8175 -0.0328 19.5494 0.0072 -0.0006 0.0019 -252.6203 -248.1864 -111.7109 0.0059 -0.0007 -4.3940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,-1.1777,.0002;2.1096,-1.9805,.0002;3.8923,-1.457,.0002;2.4728,.1035,0;3.2056,.9078,-.0001;1.0712,.58,-.0002;.7947,1.7682,-.0005;.1855,-.415,0;-1.2678,-.1788,.0001;-1.6742,.5576,1.2643;-1.3027,1.5851,1.2757;-2.7687,.5841,1.3232;-1.3001,.0306,2.15;-1.8324,-1.5876,.0003;-2.9272,-1.5479,.0001;-1.5049,-2.1363,-.89;-1.5052,-2.136,.8909;-1.6742,.5573,-1.2642;-1.3007,.0298,-2.1499;-2.7688,.5844,-1.3228;-1.3021,1.5846,-1.2762; 0.000000 1.086944 0.000000 1.086453 1.857984 0.000000 1.333466 2.115457 2.109553 0.000000 2.116956 3.089329 2.462519 1.088108 0.000000 2.495304 2.763046 3.479659 1.480398 2.159507 0.000000 3.587670 3.972653 4.471817 2.363730 2.559853 1.219989 0.000000 2.764138 2.480490 3.850442 2.345320 3.297129 1.332052 2.266635 0.000000 4.229769 3.827912 5.316021 3.751184 4.603458 2.458890 2.836248 1.472358 0.000000 5.000845 4.728301 6.053279 4.359142 5.053126 3.022639 3.026666 2.450076 1.518401 0.000000 5.142101 5.097440 6.153754 4.251648 4.734027 2.876316 2.461931 2.800458 2.177054 1.092688 0.000000 6.028157 5.667938 7.091236 5.427286 6.127725 4.061541 3.981496 3.387717 2.141358 1.096448 1.775864 0.000000 4.820971 4.504690 5.813388 4.343090 5.068918 3.247735 3.468684 2.651043 2.160307 1.096383 1.783426 1.773925 0.000000 4.692656 3.961503 5.726155 4.625383 5.622137 3.623339 4.261760 2.333813 1.517742 2.494854 3.460206 2.709767 2.742832 0.000000 5.781454 5.055374 6.820138 5.646904 6.606263 4.529343 4.984912 3.312497 2.151390 2.757037 3.752612 2.514151 3.124313 1.095583 0.000000 4.539836 3.725796 5.512164 4.650925 5.678726 3.847856 4.617854 2.571477 2.163458 3.453497 4.310461 3.727729 3.738892 1.095902 1.778078 0.000000 4.540100 3.726107 5.512421 4.651133 5.678917 3.848063 4.618046 2.571695 2.163461 2.724531 3.746365 3.030195 2.514264 1.095901 1.778083 1.780936 0.000000 5.000840 4.728276 6.053294 4.359131 5.053114 3.022509 3.026398 2.449983 1.518393 2.528553 2.765152 2.809547 3.474823 2.494857 2.756886 2.724680 3.453504 0.000000 4.821378 4.504936 5.813845 4.343588 5.069475 3.248024 3.468823 2.651184 2.160304 3.474846 3.762147 3.811096 4.299858 2.742548 3.123638 2.514096 3.738774 1.096382 0.000000 6.028274 5.668139 7.091379 5.427257 6.127611 4.061335 3.980979 3.387713 2.141382 2.809247 3.146943 2.645984 3.811028 2.710135 2.514359 3.030970 3.727943 1.096450 1.773942 0.000000 5.141564 5.096932 6.153213 4.251110 4.733485 2.875723 2.461236 2.800020 2.177009 2.765378 2.551941 3.147837 3.762110 3.460194 3.752661 3.746324 4.310430 1.092692 1.783436 1.775850 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,1.1777,0;2.1097,1.9805,.0002;3.8924,1.457,0;2.4729,-.1035,-.0001;3.2057,-.9079,-.0002;1.0712,-.58,0;.7947,-1.7682,0;.1856,.415,.0001;-1.2677,.1788,0;-1.6742,-.5573,-1.2644;-1.3026,-1.5848,-1.2761;-2.7687,-.5837,-1.3232;-1.3001,-.0301,-2.15;-1.8323,1.5876,.0001;-2.9272,1.5479,.0003;-1.5048,2.1361,.8906;-1.5051,2.1362,-.8903;-1.6741,-.5575,1.2642;-1.3006,-.0303,2.1499;-2.7687,-.5847,1.3228;-1.302,-1.5848,1.2759; 2.6339332 1.1411113 0.9670786 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= 231 231 231 231 231 MxSgAt= 21 MxSgA2= 21. 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 NBasis= 231 RedAO= T EigKep= 1.95D-05 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 231 231 231 231 231 MxSgAt= 21 MxSgA2= 21. 1 -2.97221849e-01 1.28218311e+00 -2.99356691e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 1 1 6 1 6 8 8 6 6 1 1 1 6 1 1 1 6 1 1 1 0.000047683 -0.000112276 -0.000007474 0.000009065 0.000008926 -0.000001804 -0.000002932 0.000012570 0.000004754 -0.000054126 0.000091929 -0.000000989 -0.000015753 0.000023649 -0.000012485 -0.000026713 0.000017329 0.000052853 -0.000034264 0.000004249 -0.000015256 -0.000015913 0.000023070 0.000010309 0.000041308 0.000000480 -0.000021573 0.000028795 -0.000010355 -0.000005046 -0.000002917 0.000000314 0.000001185 0.000005660 -0.000006000 -0.000005618 -0.000003065 0.000000867 -0.000002381 0.000005656 -0.000016398 -0.000006832 0.000010242 -0.000009110 0.000000835 0.000006027 -0.000010023 0.000000493 0.000006630 -0.000003198 -0.000002880 -0.000006644 0.000006506 0.000014658 0.000001763 -0.000003778 -0.000001492 0.000000472 -0.000014729 0.000002448 -0.000000973 -0.000004022 -0.000003706 0.000112276 0.000024665 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) Closed 1 1 1 -424.168667430721 -424.168667944934 -0.000000514212 -424.168667955230 -0.000000010297 -424.168667955957 -0.000000000727 -424.168667956754 -0.000000000797 -424.168667956779 -0.000000000025 -424.168667956776 0.000000000003 -424.168667957 7 4.197375758280e+02 -1.933391912187e+03 6.163501397158e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572751508 LenY= 1572697706 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 /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT1179.800S 2025-01-22T17:18:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C H H C H C O O C C H H H C H H H C H H H -0.285193 0.182239 0.180088 0.040758 0.172839 0.289984 -0.528836 -0.352526 -0.087320 -0.400632 0.182518 0.169584 0.162946 -0.343743 0.169600 0.166581 0.166589 -0.400487 0.162922 0.169579 0.182511 -0.00000 -19.28567 -19.23582 -10.40316 -10.33596 -10.28270 -10.28064 -10.25174 -10.24998 -10.24997 -1.13439 -1.05059 -0.84188 -0.80062 -0.70906 -0.70892 -0.67409 -0.61738 -0.53264 -0.52004 -0.49896 -0.49240 -0.46998 -0.45232 -0.45163 -0.42757 -0.40588 -0.39850 -0.39066 -0.37939 -0.37178 -0.36755 -0.35184 -0.32626 -0.30315 -0.29777 -0.05231 -0.01339 -0.00594 -0.00291 0.00071 0.00842 0.01272 0.02509 0.03046 0.03666 0.03871 0.04764 0.05209 0.05223 0.07122 0.07303 0.07796 0.08862 0.09496 0.09603 0.10522 0.10681 0.12374 0.12444 0.13235 0.14380 0.15698 0.15851 0.16469 0.17865 0.18353 0.19266 0.20196 0.20472 0.20872 0.24058 0.24218 0.25135 0.25352 0.25968 0.26911 0.27344 0.27644 0.29338 0.29711 0.29849 0.30874 0.31238 0.32896 0.33673 0.35111 0.35560 0.36754 0.41231 0.42278 0.45168 0.47858 0.52000 0.60498 0.63395 0.63565 0.65350 0.66311 0.67983 0.69388 0.69455 0.72485 0.72764 0.73743 0.76995 0.77132 0.79331 0.80708 0.82408 0.83460 0.86015 0.88135 0.90296 0.93420 0.94293 0.94457 0.95950 0.96244 0.98256 0.99302 1.01892 1.03491 1.09375 1.09734 1.10741 1.11253 1.14711 1.16650 1.18139 1.22594 1.24574 1.28068 1.29757 1.33491 1.34876 1.35701 1.36327 1.40761 1.40822 1.43414 1.45316 1.45945 1.46785 1.47583 1.52699 1.61826 1.68030 1.71273 1.77112 1.78684 1.79947 1.82613 1.84086 1.85437 1.86976 1.87141 1.89209 1.92686 1.93987 1.94044 1.97590 2.00154 2.00748 2.01879 2.01954 2.04684 2.05103 2.05973 2.06279 2.07949 2.09626 2.10567 2.10823 2.14838 2.14962 2.16224 2.17278 2.22588 2.30797 2.31584 2.35236 2.35891 2.37872 2.38158 2.41310 2.45112 2.53201 2.56074 2.57982 2.59468 2.59830 2.65399 2.68108 2.71057 2.72450 2.74941 2.75238 2.75543 2.78080 2.82493 2.85417 2.86654 2.88483 2.96229 2.96849 3.00190 3.01314 3.10796 3.15729 3.22308 3.28188 3.29369 3.29564 3.29995 3.39682 3.40930 3.41189 3.41800 3.45032 3.47142 3.49063 3.62641 4.27932 4.30898 4.39521 4.51286 4.51916 4.54444 4.61136 4.66072 4.77994 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 C H H C H C O O C C H H H C H H H C H H H -0.285176 0.182247 0.180102 0.040749 0.172825 0.289892 -0.528835 -0.352421 -0.087307 -0.400595 0.182524 0.169570 0.162934 -0.343703 0.169594 0.166583 0.166582 -0.400576 0.162913 0.169564 0.182535 -0.00000 -2.96604023e-01 1.28213575e+00 -1.21670542e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7539 3.2589 -0.0003 3.3449 -44.8559 -60.4584 -55.8544 3.5202 0.0003 0.0005 8.8670 -6.7355 -2.1315 3.5202 0.0003 0.0005 20.0335 16.0211 -0.0003 -0.4136 7.5411 -0.0019 -4.1952 -0.9065 0.0004 0.0008 -1011.9262 -452.7020 -237.4978 20.8288 -0.0000 19.5447 0.0021 0.0019 0.0011 -252.5831 -248.1630 -111.7115 0.0021 0.0010 -4.3941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -424.168668 4.158E-9 7.57E-6 6.5923727,-5.0076541,-1.5847186,-2.6172488,0.0001034,0.0012526 C01 [X(C7H12O2)] -0.296613 -1.2821336 0.0004269 -0.000004261 0.000036174 0.000001947 0.000005156 0.000009756 0.000000046 0.000006069 0.000016826 0.000000196 0.000009562 -0.000009278 -0.000007041 -0.000000831 0.000010289 0.000001598 0.000004166 0.000004667 0.000001875 -0.000005376 0.000000219 0.000005327 -0.000012703 0.000003522 0.000009906 0.000010757 -0.000008440 -0.000010378 -0.000000019 -0.000009201 -0.000000487 -0.000004802 -0.000001620 -0.000000890 -0.000002817 -0.000005962 0.000000079 -0.000000817 -0.000004057 0.000000014 0.000000457 -0.000006021 0.000000235 0.000004139 -0.000009968 0.000000834 0.000007175 -0.000003378 0.000000177 0.000007506 -0.000005046 0.000000806 -0.000011752 0.000000167 -0.000001964 -0.000000218 -0.000003584 -0.000000460 -0.000003413 -0.000010604 -0.000000740 -0.000007978 -0.000004459 -0.000001079 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,-1.1777,.0002;2.1096,-1.9805,.0002;3.8923,-1.457,.0002;2.4728,.1035,0;3.2056,.9078,-.0001;1.0712,.58,-.0002;.7947,1.7682,-.0005;.1855,-.415,0;-1.2678,-.1788,.0001;-1.6742,.5576,1.2643;-1.3027,1.5851,1.2757;-2.7687,.5841,1.3232;-1.3001,.0306,2.15;-1.8324,-1.5876,.0003;-2.9272,-1.5479,.0001;-1.5049,-2.1363,-.89;-1.5052,-2.136,.8909;-1.6742,.5573,-1.2642;-1.3007,.0298,-2.1499;-2.7688,.5844,-1.3228;-1.3021,1.5846,-1.2762; Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 57 C1[X(C7H12O2)] RM06 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,-1.1777,.0002;2.1096,-1.9805,.0002;3.8923,-1.457,.0002;2.4728,.1035,0;3.2056,.9078,-.0001;1.0712,.58,-.0002;.7947,1.7682,-.0005;.1855,-.415,0;-1.2678,-.1788,.0001;-1.6742,.5576,1.2643;-1.3027,1.5851,1.2757;-2.7687,.5841,1.3232;-1.3001,.0306,2.15;-1.8324,-1.5876,.0003;-2.9272,-1.5479,.0001;-1.5049,-2.1363,-.89;-1.5052,-2.136,.8909;-1.6742,.5573,-1.2642;-1.3007,.0298,-2.1499;-2.7688,.5844,-1.3228;-1.3021,1.5846,-1.2762; coments 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 12 1 1 12 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "tert_butyl_acrylate.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 4 4 6 6 8 9 9 9 10 10 10 14 14 14 18 18 18 2 3 4 5 6 7 8 9 10 14 18 11 12 13 15 16 17 19 20 21 1.0869 1.0865 1.3335 1.0881 1.4804 1.22 1.3321 1.4724 1.5184 1.5177 1.5184 1.0927 1.0964 1.0964 1.0956 1.0959 1.0959 1.0964 1.0964 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 4 4 7 6 8 8 8 10 10 14 9 9 9 11 11 12 9 9 9 15 15 16 9 9 9 19 19 20 1 1 1 4 4 4 6 6 6 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 3 4 4 5 6 6 7 8 8 9 10 14 18 14 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 117.492 121.5222 120.9858 121.573 124.8634 113.5636 121.8715 112.8985 125.23 122.4372 110.0031 102.6046 109.9974 110.5143 112.7416 110.515 111.9442 108.8841 110.3772 108.4298 109.1144 107.99 109.7656 110.7026 110.7028 108.4575 108.458 108.6904 110.3776 108.8865 111.941 107.9914 109.115 108.4282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 1 1 5 5 4 7 6 6 6 8 8 8 14 14 14 18 18 18 8 8 8 10 10 10 18 18 18 8 8 8 10 10 10 14 14 14 1 1 1 1 4 4 4 4 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 6 6 6 6 8 8 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 5 6 5 6 7 8 7 8 9 9 10 14 18 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 -179.9973 -0.0038 0.0028 179.9964 -179.9908 0.0086 0.0032 -179.9974 179.9909 -0.0097 -62.3852 179.9983 62.3836 68.9866 -171.1429 -52.766 -178.4215 -58.551 59.8259 -54.1885 65.6821 -175.9411 -179.9873 -60.2879 60.3126 62.7597 -177.5409 -56.9404 -62.7405 56.9588 177.5593 52.7999 171.1803 -68.9516 175.9782 -65.6415 54.2266 -59.7892 58.5912 178.4593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00129 0.00277 0.00288 0.00359 0.00776 0.02116 0.02345 0.03026 0.03886 0.04158 0.04169 0.04261 0.04275 0.04347 0.04410 0.04459 0.06251 0.07153 0.07451 0.09522 0.10175 0.11712 0.11715 0.11903 0.12077 0.12296 0.13167 0.13645 0.14186 0.14441 0.14478 0.17127 0.17967 0.18712 0.21218 0.22673 0.25908 0.28855 0.29643 0.30560 0.33779 0.33897 0.33911 0.33958 0.34003 0.34095 0.34187 0.34641 0.34649 0.35233 0.35906 0.36187 0.36364 0.39782 0.50346 0.63569 0.84615 Angle between quadratic step and forces= 78.24 degrees. 1 2 0.00016718 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.05403 2.05310 2.51988 2.05623 2.79755 2.30545 2.51721 2.78235 2.86936 2.86812 2.86935 2.06488 2.07199 2.07186 2.07035 2.07096 2.07095 2.07186 2.07199 2.06489 2.05062 2.12096 2.11160 2.12185 2.17928 1.98206 2.12706 1.97045 2.18568 2.13693 1.91992 1.79079 1.91982 1.92884 1.96771 1.92885 1.95379 1.90039 1.92645 1.89246 1.90441 1.88478 1.91577 1.93213 1.93213 1.89294 1.89295 1.89701 1.92645 1.90043 1.95374 1.88481 1.90442 1.89243 -3.14155 -0.00007 0.00005 3.14153 -3.14143 0.00015 0.00006 -3.14155 3.14143 -0.00017 -1.08883 3.14156 1.08880 1.20404 -2.98701 -0.92094 -3.11404 -1.02191 1.04416 -0.94577 1.14637 -3.07075 -3.14137 -1.05222 1.05265 1.09536 -3.09867 -0.99380 -1.09503 0.99412 3.09900 0.92153 2.98766 -1.20343 3.07140 -1.14566 0.94643 -1.04352 1.02261 3.11470 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00007 -0.00005 0.00007 -0.00018 -0.00017 -0.00007 -0.00006 0.00016 0.00017 0.00003 0.00004 0.00002 -0.00028 -0.00030 -0.00027 -0.00028 -0.00030 -0.00027 -0.00032 -0.00034 -0.00031 -0.00021 -0.00020 -0.00020 -0.00018 -0.00016 -0.00017 -0.00013 -0.00012 -0.00013 -0.00025 -0.00027 -0.00025 -0.00026 -0.00028 -0.00026 -0.00029 -0.00032 -0.00030 0.00000 0.00000 -0.00004 -0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00007 -0.00005 0.00007 -0.00018 -0.00017 -0.00007 -0.00006 0.00016 0.00017 0.00003 0.00004 0.00002 -0.00028 -0.00030 -0.00027 -0.00028 -0.00030 -0.00027 -0.00032 -0.00034 -0.00031 -0.00021 -0.00020 -0.00020 -0.00018 -0.00016 -0.00017 -0.00013 -0.00012 -0.00013 -0.00025 -0.00027 -0.00025 -0.00026 -0.00028 -0.00026 -0.00029 -0.00032 -0.00030 2.05403 2.05310 2.51984 2.05623 2.79755 2.30544 2.51723 2.78233 2.86937 2.86813 2.86937 2.06489 2.07199 2.07186 2.07035 2.07096 2.07096 2.07186 2.07199 2.06489 2.05064 2.12096 2.11159 2.12183 2.17927 1.98208 2.12705 1.97048 2.18566 2.13696 1.91988 1.79081 1.91988 1.92883 1.96769 1.92883 1.95377 1.90041 1.92645 1.89244 1.90441 1.88479 1.91578 1.93212 1.93212 1.89295 1.89295 1.89700 1.92645 1.90041 1.95376 1.88480 1.90441 1.89244 3.14159 0.00000 -0.00000 -3.14159 3.14157 -0.00002 -0.00002 3.14157 -3.14159 0.00000 -1.08880 -3.14158 1.08882 1.20376 -2.98731 -0.92121 -3.11432 -1.02221 1.04389 -0.94609 1.14603 -3.07106 -3.14158 -1.05242 1.05245 1.09519 -3.09884 -0.99397 -1.09516 0.99400 3.09886 0.92129 2.98739 -1.20368 3.07114 -1.14594 0.94617 -1.04381 1.02229 3.11440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.000613 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.174336e-09 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 1 1 1 4 4 6 6 8 9 9 9 10 10 10 14 14 14 18 18 18 2 3 4 5 6 7 8 9 10 14 18 11 12 13 15 16 17 19 20 21 1.0869 1.0865 1.3335 1.0881 1.4804 1.22 1.3321 1.4724 1.5184 1.5177 1.5184 1.0927 1.0964 1.0964 1.0956 1.0959 1.0959 1.0964 1.0964 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 4 4 7 6 8 8 8 10 10 14 9 9 9 11 11 12 9 9 9 15 15 16 9 9 9 19 19 20 1 1 1 4 4 4 6 6 6 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 3 4 4 5 6 6 7 8 8 9 10 14 18 14 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 117.492 121.5222 120.9858 121.573 124.8634 113.5636 121.8715 112.8985 125.23 122.4372 110.0031 102.6046 109.9974 110.5143 112.7416 110.515 111.9442 108.8841 110.3772 108.4298 109.1144 107.99 109.7656 110.7026 110.7028 108.4575 108.458 108.6904 110.3776 108.8865 111.941 107.9914 109.115 108.4282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 1 1 5 5 4 7 6 6 6 8 8 8 14 14 14 18 18 18 8 8 8 10 10 10 18 18 18 8 8 8 10 10 10 14 14 1 1 1 1 4 4 4 4 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 6 6 6 6 8 8 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 5 6 5 6 7 8 7 8 9 9 10 14 18 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 180.0027 -0.0038 0.0028 -180.0036 180.0092 0.0086 0.0032 180.0026 -180.0091 -0.0097 -62.3852 -180.0017 62.3836 68.9866 -171.1429 -52.766 -178.4215 -58.551 59.8259 -54.1885 65.6821 -175.9411 -179.9873 -60.2879 60.3126 62.7597 -177.5409 -56.9404 -62.7405 56.9588 177.5593 52.7999 171.1803 -68.9516 175.9782 -65.6415 54.2266 -59.7892 58.5912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 231 A 231 A 231 372 231 35 35 473.1355286869 21 21 21 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.086944 0.000000 1.086453 1.857984 0.000000 1.333466 2.115457 2.109553 0.000000 2.116956 3.089329 2.462519 1.088108 0.000000 2.495304 2.763046 3.479659 1.480398 2.159507 0.000000 3.587670 3.972653 4.471817 2.363730 2.559853 1.219989 0.000000 2.764138 2.480490 3.850442 2.345320 3.297129 1.332052 2.266635 0.000000 4.229769 3.827912 5.316021 3.751184 4.603458 2.458890 2.836248 1.472358 0.000000 5.000845 4.728301 6.053279 4.359142 5.053126 3.022639 3.026666 2.450076 1.518401 0.000000 5.142101 5.097440 6.153754 4.251648 4.734027 2.876316 2.461931 2.800458 2.177054 1.092688 0.000000 6.028157 5.667938 7.091236 5.427286 6.127725 4.061541 3.981496 3.387717 2.141358 1.096448 1.775864 0.000000 4.820971 4.504690 5.813388 4.343090 5.068918 3.247735 3.468684 2.651043 2.160307 1.096383 1.783426 1.773925 0.000000 4.692656 3.961503 5.726155 4.625383 5.622137 3.623339 4.261760 2.333813 1.517742 2.494854 3.460206 2.709767 2.742832 0.000000 5.781454 5.055374 6.820138 5.646904 6.606263 4.529343 4.984912 3.312497 2.151390 2.757037 3.752612 2.514151 3.124313 1.095583 0.000000 4.539836 3.725796 5.512164 4.650925 5.678726 3.847856 4.617854 2.571477 2.163458 3.453497 4.310461 3.727729 3.738892 1.095902 1.778078 0.000000 4.540100 3.726107 5.512421 4.651133 5.678917 3.848063 4.618046 2.571695 2.163461 2.724531 3.746365 3.030195 2.514264 1.095901 1.778083 1.780936 0.000000 5.000840 4.728276 6.053294 4.359131 5.053114 3.022509 3.026398 2.449983 1.518393 2.528553 2.765152 2.809547 3.474823 2.494857 2.756886 2.724680 3.453504 0.000000 4.821378 4.504936 5.813845 4.343588 5.069475 3.248024 3.468823 2.651184 2.160304 3.474846 3.762147 3.811096 4.299858 2.742548 3.123638 2.514096 3.738774 1.096382 0.000000 6.028274 5.668139 7.091379 5.427257 6.127611 4.061335 3.980979 3.387713 2.141382 2.809247 3.146943 2.645984 3.811028 2.710135 2.514359 3.030970 3.727943 1.096450 1.773942 0.000000 5.141564 5.096932 6.153213 4.251110 4.733485 2.875723 2.461236 2.800020 2.177009 2.765378 2.551941 3.147837 3.762110 3.460194 3.752661 3.746324 4.310430 1.092692 1.783436 1.775850 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,1.1777,0;2.1097,1.9805,.0002;3.8924,1.457,0;2.4729,-.1035,-.0001;3.2057,-.9079,-.0002;1.0712,-.58,0;.7947,-1.7682,0;.1856,.415,.0001;-1.2677,.1788,0;-1.6742,-.5573,-1.2644;-1.3026,-1.5848,-1.2761;-2.7687,-.5837,-1.3232;-1.3001,-.0301,-2.15;-1.8323,1.5876,.0001;-2.9272,1.5479,.0003;-1.5048,2.1361,.8906;-1.5051,2.1362,-.8903;-1.6741,-.5575,1.2642;-1.3006,-.0303,2.1499;-2.7687,-.5847,1.3228;-1.302,-1.5848,1.2759; 2.6339332 1.1411113 0.9670786 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 NBasis= 231 RedAO= T EigKep= 1.95D-05 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 231 231 231 231 231 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -424.168667956780 -424.168667957 1 4.197375764434e+02 -1.933391916330e+03 6.163501432431e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572751508 LenY= 1572697706 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 6504 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=371735131. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.04D-14 1.52D-09 XBig12= 8.23D+01 4.60D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.04D-14 1.52D-09 XBig12= 1.29D+01 7.45D-01. 63 vectors produced by pass 2 Test12= 1.04D-14 1.52D-09 XBig12= 1.31D-01 3.73D-02. 63 vectors produced by pass 3 Test12= 1.04D-14 1.52D-09 XBig12= 1.38D-03 3.52D-03. 63 vectors produced by pass 4 Test12= 1.04D-14 1.52D-09 XBig12= 5.76D-06 2.54D-04. 62 vectors produced by pass 5 Test12= 1.04D-14 1.52D-09 XBig12= 1.05D-08 1.13D-05. 19 vectors produced by pass 6 Test12= 1.04D-14 1.52D-09 XBig12= 1.57D-11 4.23D-07. 3 vectors produced by pass 7 Test12= 1.04D-14 1.52D-09 XBig12= 2.04D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 399 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.989 9.393 131.473 0.001 0.002 92.489 119.538 10.817 145.734 0.000 0.003 94.099 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT2820.600S 2025-01-22T17:22:08.000 -19.28567 -19.23582 -10.40316 -10.33596 -10.28270 -10.28064 -10.25174 -10.24998 -10.24997 -1.13439 -1.05059 -0.84188 -0.80062 -0.70906 -0.70892 -0.67409 -0.61738 -0.53264 -0.52004 -0.49896 -0.49240 -0.46998 -0.45232 -0.45163 -0.42757 -0.40588 -0.39850 -0.39066 -0.37939 -0.37178 -0.36755 -0.35183 -0.32626 -0.30315 -0.29777 -0.05231 -0.01339 -0.00594 -0.00291 0.00071 0.00842 0.01272 0.02509 0.03046 0.03666 0.03871 0.04764 0.05209 0.05223 0.07122 0.07303 0.07796 0.08862 0.09496 0.09603 0.10522 0.10681 0.12374 0.12444 0.13235 0.14380 0.15698 0.15851 0.16469 0.17865 0.18353 0.19266 0.20196 0.20472 0.20872 0.24058 0.24218 0.25135 0.25352 0.25968 0.26911 0.27344 0.27644 0.29338 0.29711 0.29849 0.30874 0.31238 0.32896 0.33673 0.35111 0.35560 0.36754 0.41231 0.42278 0.45168 0.47858 0.52000 0.60498 0.63395 0.63565 0.65350 0.66311 0.67983 0.69388 0.69455 0.72485 0.72764 0.73743 0.76995 0.77132 0.79331 0.80708 0.82408 0.83460 0.86015 0.88135 0.90296 0.93420 0.94293 0.94457 0.95950 0.96244 0.98256 0.99302 1.01892 1.03491 1.09375 1.09734 1.10741 1.11253 1.14711 1.16650 1.18139 1.22594 1.24574 1.28068 1.29757 1.33491 1.34876 1.35701 1.36327 1.40761 1.40822 1.43414 1.45316 1.45945 1.46785 1.47583 1.52699 1.61826 1.68030 1.71273 1.77112 1.78684 1.79947 1.82613 1.84086 1.85437 1.86976 1.87141 1.89209 1.92686 1.93987 1.94044 1.97590 2.00154 2.00748 2.01879 2.01954 2.04684 2.05103 2.05973 2.06279 2.07949 2.09626 2.10567 2.10823 2.14838 2.14962 2.16224 2.17278 2.22588 2.30797 2.31584 2.35236 2.35891 2.37872 2.38158 2.41310 2.45112 2.53201 2.56074 2.57982 2.59468 2.59830 2.65399 2.68108 2.71057 2.72450 2.74941 2.75238 2.75543 2.78080 2.82493 2.85417 2.86654 2.88483 2.96229 2.96849 3.00190 3.01315 3.10796 3.15729 3.22308 3.28188 3.29369 3.29564 3.29995 3.39682 3.40930 3.41189 3.41800 3.45032 3.47142 3.49063 3.62641 4.27932 4.30898 4.39521 4.51286 4.51916 4.54444 4.61136 4.66072 4.77994 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 C H H C H C O O C C H H H C H H H C H H H -0.285177 0.182247 0.180102 0.040749 0.172825 0.289893 -0.528835 -0.352422 -0.087307 -0.400595 0.182524 0.169570 0.162934 -0.343703 0.169594 0.166583 0.166582 -0.400576 0.162913 0.169564 0.182535 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 7 8 9 10 14 18 C C C O O C C C C 0.077172 0.213574 0.289893 -0.528835 -0.352422 -0.087307 0.114433 0.159056 0.114436 0.00000 -2.96604308e-01 1.28213463e+00 -1.21722902e-04 1.23989110e+02 9.39282448e+00 1.31472763e+02 5.26671612e-04 1.81850643e-03 9.24894603e+01 -28.2815 -21.7156 -9.4470 -0.0009 -0.0008 -0.0006 48.8923 99.4059 126.0263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5798 99.4058 125.9511 148.9083 200.4453 242.1034 247.5554 283.7246 323.4202 351.4945 406.8876 430.8672 453.7901 516.5567 538.6299 610.5221 784.5563 832.8081 869.8169 920.7734 928.3800 938.1202 949.2396 995.8589 1010.7414 1036.1709 1039.5764 1064.9497 1182.0825 1273.5377 1280.2057 1281.1267 1335.0420 1375.6670 1378.8745 1396.6361 1402.9979 1428.5840 1444.1396 1444.4348 1453.4742 1459.6572 1478.3392 1694.5647 1774.3519 3031.8932 3032.9973 3038.7114 3119.3701 3120.1480 3126.5266 3130.9062 3145.9522 3148.2163 3153.3288 3186.2663 3254.4952 3.2690 3.3190 2.3531 3.4581 1.1241 3.2032 1.0797 1.0585 2.8942 2.4360 2.3731 2.6466 2.2862 1.8481 3.4923 3.5689 3.7803 4.4370 3.2849 1.7618 1.5174 2.0462 1.2037 1.2778 1.1450 1.4199 1.4555 2.1858 2.3071 2.4321 1.7038 1.6568 3.5893 1.4052 1.4000 1.2565 1.3974 1.0437 1.0427 1.0565 1.1006 1.0777 1.0653 5.7853 10.5890 1.0364 1.0375 1.0384 1.1026 1.1024 1.1036 1.1027 1.1033 1.1027 1.0606 1.0947 1.1169 0.0045 0.0193 0.0220 0.0452 0.0266 0.1106 0.0390 0.0502 0.1784 0.1773 0.2315 0.2895 0.2774 0.2905 0.5970 0.7838 1.3710 1.8131 1.4643 0.8801 0.7705 1.0610 0.6390 0.7467 0.6892 0.8982 0.9268 1.4605 1.8994 2.3241 1.6453 1.6022 3.7692 1.5668 1.5683 1.4441 1.6206 1.2550 1.2813 1.2987 1.3699 1.3528 1.3718 9.7879 19.6419 5.6131 5.6229 5.6492 6.3214 6.3234 6.3562 6.3688 6.4336 6.4392 6.2138 6.5479 6.9697 3.8095 0.0761 2.8876 6.7652 0.2268 5.5242 0.0162 0.0763 10.5009 2.7260 0.2193 8.1382 3.5499 2.0930 9.3720 0.1273 8.7547 50.6972 41.8105 0.9611 1.4416 5.4442 0.1035 66.8888 12.2558 0.5878 20.1816 135.7579 357.4180 20.8261 14.2774 23.9169 411.9664 50.9535 39.9473 28.6761 129.6231 0.2821 0.1931 0.3233 17.9897 4.2303 31.3856 51.6784 622.2718 26.3520 48.6420 17.1682 12.4783 27.0913 40.1289 49.2767 0.9952 27.2559 8.6506 7.3829 3.3116 0.00 -0.00 0.28 0.00 -0.00 0.45 0.00 -0.00 0.36 0.00 0.00 -0.02 -0.00 0.00 -0.17 -0.00 0.00 -0.10 -0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.00 -0.10 -0.11 0.10 -0.14 -0.13 0.18 -0.11 -0.07 0.16 -0.13 -0.22 0.02 -0.00 0.00 -0.09 0.00 -0.00 0.01 0.08 0.09 -0.17 -0.08 -0.09 -0.17 0.10 0.11 0.10 0.13 0.22 0.02 0.11 0.07 0.16 0.14 0.13 0.18 -0.00 0.00 -0.06 -0.00 0.00 -0.04 -0.00 0.00 -0.11 -0.00 0.00 -0.03 -0.00 0.00 -0.07 -0.00 0.00 -0.01 -0.00 0.00 -0.21 0.00 0.00 0.25 0.00 -0.00 0.06 0.13 -0.07 0.06 -0.07 -0.14 0.23 0.14 0.15 -0.17 0.41 -0.23 0.08 -0.00 -0.00 -0.09 -0.00 -0.00 -0.13 -0.03 0.08 -0.13 0.03 -0.08 -0.13 -0.13 0.07 0.06 -0.41 0.23 0.08 -0.14 -0.15 -0.17 0.07 0.14 0.23 0.00 -0.00 -0.09 0.00 0.00 -0.57 0.00 -0.00 0.06 0.00 -0.00 0.27 0.00 -0.00 0.70 -0.00 0.00 0.01 -0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.07 -0.01 0.02 -0.10 -0.02 0.02 -0.07 0.03 0.06 -0.08 -0.03 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.08 0.06 0.01 -0.02 -0.06 -0.01 -0.02 0.07 0.01 0.02 0.08 0.03 -0.01 0.07 -0.04 0.06 0.10 0.02 0.02 0.24 -0.13 0.00 0.41 0.02 0.00 0.30 -0.33 -0.00 0.01 -0.06 -0.00 -0.12 -0.17 -0.00 -0.04 0.11 0.00 -0.12 0.13 0.00 -0.02 0.14 -0.00 -0.01 -0.01 -0.00 0.07 -0.05 -0.01 0.17 -0.01 -0.01 0.08 -0.15 -0.02 0.03 -0.00 -0.00 -0.20 -0.09 0.00 -0.20 -0.25 0.00 -0.29 -0.04 0.00 -0.29 -0.04 -0.00 0.07 -0.05 0.01 0.03 -0.00 0.00 0.08 -0.15 0.01 0.17 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.05 0.00 -0.00 -0.04 0.00 0.00 -0.01 -0.02 0.03 -0.02 -0.31 -0.08 0.10 -0.02 0.34 -0.19 0.27 -0.14 0.01 0.00 0.00 0.03 0.00 0.00 0.36 0.26 0.06 -0.10 -0.26 -0.06 -0.10 0.02 -0.03 -0.02 -0.27 0.14 0.01 0.02 -0.34 -0.19 0.31 0.08 0.10 0.23 0.01 -0.00 0.37 0.14 -0.00 0.28 -0.16 0.00 0.06 0.06 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.17 0.00 0.00 -0.05 -0.05 -0.00 -0.09 -0.02 -0.00 -0.20 -0.02 0.04 -0.12 0.01 -0.01 -0.20 -0.11 0.22 -0.38 0.01 -0.02 0.02 0.03 0.00 0.02 0.12 0.00 0.07 0.00 -0.00 0.06 0.00 0.00 -0.20 -0.02 -0.04 -0.38 0.01 0.02 -0.20 -0.11 -0.22 -0.12 0.01 0.01 -0.04 -0.01 -0.00 -0.07 -0.03 0.00 -0.05 0.02 -0.00 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 0.03 -0.01 0.36 0.15 -0.19 0.02 -0.33 0.19 -0.31 0.25 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 0.02 0.00 -0.02 0.02 -0.00 0.02 0.03 0.01 -0.31 0.25 0.01 0.02 -0.33 -0.19 0.36 0.15 0.19 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.04 0.00 0.00 -0.00 0.03 -0.00 -0.01 0.20 0.06 -0.09 0.03 -0.18 0.08 -0.13 0.11 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.49 0.41 0.15 -0.26 -0.41 -0.15 -0.26 -0.03 0.00 -0.01 0.13 -0.11 -0.01 -0.03 0.18 0.08 -0.20 -0.06 -0.09 -0.02 0.02 -0.00 -0.03 0.01 0.00 -0.03 0.03 -0.00 -0.02 0.01 -0.00 -0.03 0.01 -0.00 -0.03 0.07 0.00 -0.16 0.10 -0.00 0.02 0.08 0.00 0.05 -0.02 0.00 -0.01 -0.14 0.09 0.06 -0.12 0.17 -0.02 -0.24 0.25 -0.19 -0.22 -0.03 0.21 0.04 -0.00 0.20 0.26 0.00 0.33 -0.03 -0.01 0.33 -0.03 0.00 -0.01 -0.14 -0.09 -0.19 -0.22 0.03 -0.02 -0.24 -0.25 0.06 -0.12 -0.17 -0.00 -0.00 0.01 -0.00 -0.00 -0.12 -0.00 0.00 0.14 0.00 -0.00 0.00 0.00 -0.00 0.13 0.00 0.00 -0.08 -0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 -0.00 -0.02 0.14 -0.11 0.01 0.26 -0.07 0.16 0.15 -0.23 -0.13 0.21 -0.16 0.00 0.00 -0.00 0.19 0.00 -0.00 0.26 0.06 -0.19 0.28 -0.06 0.19 0.28 -0.14 0.11 0.01 -0.21 0.16 0.00 -0.15 0.23 -0.13 -0.26 0.07 0.16 0.08 0.04 -0.00 0.25 0.20 -0.00 0.14 -0.17 0.00 -0.10 0.09 0.00 -0.13 0.06 0.00 -0.08 0.02 -0.00 -0.03 0.01 -0.00 -0.11 -0.05 -0.00 -0.07 -0.11 0.00 0.04 0.01 -0.12 0.12 0.04 -0.27 0.05 -0.04 -0.27 0.13 0.19 0.02 0.14 -0.04 0.00 0.13 0.23 0.00 0.29 -0.12 -0.01 0.29 -0.12 0.01 0.04 0.01 0.12 0.13 0.19 -0.02 0.05 -0.04 0.27 0.12 0.04 0.27 0.01 -0.02 -0.00 0.13 0.08 -0.00 0.05 -0.17 0.00 -0.11 0.01 0.00 -0.14 -0.02 0.00 -0.07 -0.02 -0.00 0.12 -0.08 -0.00 -0.09 -0.03 0.00 -0.10 0.13 -0.00 0.09 -0.06 0.06 0.24 -0.01 0.35 0.10 -0.23 -0.11 0.18 -0.20 0.02 -0.04 0.19 0.00 -0.04 0.27 0.00 0.00 0.17 -0.00 0.00 0.17 0.00 0.09 -0.06 -0.06 0.18 -0.20 -0.02 0.10 -0.23 0.11 0.24 -0.00 -0.35 -0.00 -0.00 0.02 -0.00 -0.00 -0.29 -0.00 -0.00 0.39 0.00 -0.00 -0.04 0.00 -0.00 0.27 -0.00 0.00 -0.13 0.00 0.00 0.03 -0.00 0.00 -0.11 -0.00 0.00 0.14 0.07 0.11 0.10 0.11 0.12 -0.01 0.08 0.09 -0.03 0.16 0.24 0.21 -0.00 0.00 -0.09 -0.00 0.00 -0.19 -0.08 0.23 -0.20 0.08 -0.23 -0.20 -0.07 -0.11 0.10 -0.16 -0.24 0.21 -0.08 -0.09 -0.03 -0.11 -0.12 -0.01 -0.00 -0.00 0.03 -0.00 -0.00 -0.47 -0.00 0.00 0.68 0.00 -0.00 -0.12 0.00 -0.00 0.39 0.00 0.00 -0.13 0.00 0.00 0.07 -0.00 0.00 0.14 -0.00 -0.00 -0.05 -0.04 -0.03 -0.04 -0.08 -0.05 -0.02 -0.04 -0.01 0.04 -0.10 -0.08 -0.10 0.00 -0.00 0.02 0.00 0.00 0.06 0.03 -0.08 0.05 -0.03 0.08 0.05 0.04 0.03 -0.04 0.10 0.08 -0.10 0.04 0.01 0.04 0.08 0.05 -0.02 -0.11 -0.17 -0.00 -0.42 -0.45 0.00 -0.21 0.19 -0.00 0.07 -0.18 0.00 -0.05 -0.29 -0.00 0.03 0.16 0.00 0.18 0.14 -0.00 -0.06 0.10 -0.00 -0.13 -0.05 0.00 -0.02 -0.03 -0.07 0.03 -0.01 -0.09 -0.02 -0.07 -0.20 0.06 0.03 0.00 0.03 0.02 0.00 0.02 0.26 0.00 0.17 -0.05 -0.01 0.17 -0.05 0.01 -0.02 -0.03 0.07 0.06 0.03 -0.00 -0.02 -0.07 0.20 0.03 -0.01 0.09 0.08 0.09 0.00 -0.16 -0.13 0.00 -0.00 0.42 0.00 0.27 0.01 -0.00 0.36 0.08 -0.00 0.10 -0.06 -0.00 -0.18 0.00 0.00 0.02 -0.10 -0.00 -0.18 0.01 0.00 -0.02 -0.05 -0.06 0.14 0.01 0.04 -0.01 -0.20 -0.29 0.11 -0.03 -0.00 -0.07 0.14 0.00 -0.08 0.28 0.00 -0.00 0.10 -0.00 -0.00 0.10 0.00 -0.02 -0.05 0.06 0.11 -0.03 0.00 -0.01 -0.20 0.29 0.14 0.01 -0.04 -0.05 0.01 0.00 0.19 0.22 -0.00 0.03 -0.31 0.00 -0.09 0.02 -0.00 0.02 0.12 0.00 0.02 -0.06 0.00 0.03 -0.09 -0.00 0.20 0.17 -0.00 0.03 0.01 0.00 -0.05 -0.11 -0.19 -0.14 -0.15 -0.26 -0.06 -0.06 -0.11 -0.14 -0.15 -0.26 -0.05 0.15 0.00 -0.06 0.17 -0.00 -0.07 0.18 -0.01 -0.07 0.18 0.01 -0.05 -0.11 0.19 -0.14 -0.15 0.26 -0.06 -0.06 0.11 -0.14 -0.15 0.26 0.00 -0.00 0.01 -0.00 -0.00 -0.36 0.00 0.00 0.70 -0.00 0.00 -0.24 0.00 -0.00 0.25 0.00 -0.00 0.47 -0.00 -0.00 -0.12 -0.00 -0.00 -0.10 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.02 0.01 -0.00 -0.02 -0.06 0.03 0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 -0.03 -0.02 0.03 0.00 0.02 -0.06 -0.03 -0.02 0.01 -0.01 0.03 0.00 0.07 0.10 0.00 0.02 -0.06 -0.00 0.02 0.00 0.00 0.14 0.11 -0.00 -0.01 -0.08 -0.00 0.01 -0.13 0.00 0.13 0.21 0.00 -0.21 -0.01 0.00 -0.03 0.05 0.09 0.12 0.10 0.15 -0.01 -0.06 -0.14 0.13 0.13 0.21 -0.02 -0.17 -0.00 -0.03 0.30 0.00 0.29 -0.33 -0.02 0.29 -0.33 0.02 -0.03 0.05 -0.09 0.13 0.13 -0.21 -0.01 -0.06 0.14 0.12 0.10 -0.15 0.08 0.03 0.00 -0.17 -0.19 -0.00 -0.01 0.37 0.00 0.04 0.01 0.00 -0.04 -0.07 -0.00 -0.08 -0.03 -0.00 0.01 -0.08 0.00 -0.08 0.07 0.00 0.05 -0.06 0.00 0.06 -0.03 0.03 -0.17 -0.11 -0.26 0.04 0.22 0.25 -0.09 0.11 0.04 -0.09 0.06 0.00 -0.10 0.44 -0.00 0.14 -0.01 -0.04 0.14 -0.01 0.04 0.06 -0.03 -0.03 -0.09 0.11 -0.04 0.04 0.23 -0.25 -0.17 -0.11 0.26 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.09 0.10 0.07 0.04 -0.13 -0.01 0.15 0.07 0.20 0.47 -0.17 -0.11 -0.17 -0.00 0.00 -0.07 -0.00 0.00 0.11 0.07 -0.28 0.08 -0.07 0.28 0.08 -0.10 -0.07 0.04 0.17 0.11 -0.17 -0.07 -0.20 0.47 0.13 0.01 0.15 0.10 0.03 0.00 -0.22 -0.26 -0.00 -0.02 0.49 0.00 0.03 0.02 0.00 -0.11 -0.12 -0.00 -0.11 -0.03 -0.00 0.01 -0.09 0.00 -0.06 0.09 0.00 0.03 0.09 0.00 -0.03 0.02 -0.07 0.05 0.04 0.18 -0.02 -0.15 -0.07 -0.03 -0.21 -0.21 0.11 -0.07 0.00 0.12 -0.44 -0.00 -0.10 -0.01 0.03 -0.10 -0.01 -0.03 -0.03 0.02 0.07 -0.03 -0.21 0.21 -0.02 -0.15 0.07 0.05 0.04 -0.18 -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 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 -0.04 0.08 0.09 0.38 -0.00 -0.15 0.05 -0.04 -0.28 -0.25 0.00 -0.00 0.08 0.00 -0.00 -0.16 -0.09 0.36 -0.12 0.09 -0.36 -0.12 0.00 -0.07 -0.04 0.04 0.27 -0.25 0.00 0.15 0.05 -0.07 -0.09 0.38 -0.00 0.00 -0.15 0.00 -0.00 0.80 0.00 -0.00 0.53 0.00 -0.00 0.03 0.00 -0.00 0.24 -0.00 -0.00 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 0.00 -0.00 0.27 -0.00 0.00 -0.52 0.00 0.00 -0.10 0.00 -0.00 0.80 -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 -0.00 -0.00 -0.00 -0.00 -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 -0.00 0.00 -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 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 -0.06 -0.07 0.07 0.04 0.23 0.18 0.32 -0.04 -0.20 -0.24 0.17 -0.04 0.08 0.00 0.00 -0.10 0.00 -0.00 0.14 0.10 -0.36 0.09 -0.10 0.36 0.09 0.07 -0.07 0.04 -0.17 0.04 0.08 0.04 0.20 -0.24 -0.23 -0.18 0.32 -0.04 -0.00 0.00 0.10 0.12 -0.00 0.01 -0.19 0.00 0.04 -0.02 0.00 0.17 0.09 -0.00 0.02 -0.00 0.00 -0.00 0.01 0.00 -0.05 -0.02 0.00 0.01 0.05 -0.00 0.04 0.05 -0.07 -0.05 0.02 0.22 0.02 -0.01 0.20 -0.15 -0.25 -0.32 -0.07 -0.07 -0.00 -0.08 0.34 0.00 0.23 -0.19 -0.04 0.23 -0.19 0.04 0.04 0.05 0.07 -0.15 -0.25 0.32 0.02 -0.01 -0.20 -0.05 0.02 -0.22 0.09 -0.01 -0.00 -0.26 -0.32 0.00 -0.03 0.41 0.00 -0.16 0.06 0.00 -0.55 -0.30 0.00 0.01 0.03 -0.00 -0.01 0.04 0.00 0.18 -0.11 0.00 -0.05 -0.00 -0.00 0.00 0.02 -0.02 0.01 0.02 0.11 -0.00 -0.02 0.04 -0.04 -0.07 -0.09 -0.07 -0.03 -0.00 -0.07 0.26 0.00 0.12 -0.10 -0.02 0.12 -0.10 0.02 0.00 0.02 0.02 -0.04 -0.07 0.09 -0.00 -0.02 -0.04 0.01 0.02 -0.11 0.01 0.00 -0.00 -0.03 -0.03 -0.00 -0.00 0.04 0.00 -0.02 0.01 0.00 -0.10 -0.06 0.00 0.06 -0.04 -0.00 -0.01 0.00 -0.00 -0.06 0.02 -0.00 0.27 0.03 0.00 -0.11 -0.00 0.02 0.22 0.11 -0.03 -0.07 -0.20 -0.35 0.23 -0.04 0.12 -0.10 -0.02 -0.00 -0.10 0.36 0.00 0.23 -0.04 -0.09 0.23 -0.04 0.09 -0.11 -0.00 -0.02 0.23 -0.04 -0.12 -0.07 -0.20 0.35 0.22 0.11 0.03 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.32 0.01 0.02 -0.07 -0.20 -0.06 -0.09 0.01 -0.24 -0.09 -0.12 -0.27 -0.30 0.00 -0.00 -0.11 0.00 -0.00 0.31 -0.03 -0.29 0.09 0.03 0.29 0.09 -0.01 -0.02 -0.07 0.12 0.27 -0.30 -0.01 0.24 -0.09 0.20 0.06 -0.09 0.04 -0.07 -0.00 -0.22 -0.32 -0.00 0.03 -0.05 -0.00 -0.06 0.05 0.00 0.45 0.52 0.00 -0.02 -0.00 0.00 0.01 0.03 -0.00 0.01 -0.04 -0.00 -0.01 0.19 -0.00 0.01 -0.06 0.01 -0.03 -0.06 -0.23 0.01 0.12 -0.13 -0.10 0.06 0.02 -0.01 -0.04 0.00 0.00 -0.12 -0.00 0.15 -0.16 0.01 0.15 -0.16 -0.01 0.01 -0.06 -0.01 -0.10 0.06 -0.02 0.01 0.12 0.13 -0.03 -0.06 0.23 -0.05 0.08 0.00 0.23 0.34 0.00 -0.03 0.02 0.00 0.08 -0.05 -0.00 -0.44 -0.54 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.02 0.18 -0.00 0.01 -0.05 0.01 -0.03 -0.06 -0.21 0.01 0.12 -0.11 -0.10 0.06 0.02 -0.01 -0.03 0.00 0.01 -0.13 -0.00 0.13 -0.15 0.02 0.13 -0.15 -0.02 0.01 -0.05 -0.01 -0.10 0.06 -0.02 0.01 0.12 0.11 -0.03 -0.06 0.21 0.02 -0.00 -0.00 -0.37 -0.37 -0.00 0.10 -0.37 -0.00 -0.09 0.10 0.00 -0.44 -0.20 0.00 0.38 -0.12 -0.00 -0.05 -0.03 0.00 -0.15 0.10 0.00 -0.07 0.02 0.00 0.04 0.00 0.01 -0.12 -0.05 -0.03 0.03 0.01 0.03 -0.10 0.01 -0.05 0.03 0.02 -0.00 0.04 -0.19 -0.00 -0.01 -0.08 0.07 -0.01 -0.08 -0.07 0.04 0.00 -0.01 -0.10 0.01 0.05 0.03 0.01 -0.03 -0.12 -0.05 0.03 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.08 -0.03 -0.05 -0.11 0.14 0.01 0.33 -0.06 0.13 0.41 0.23 0.25 0.18 -0.00 0.00 -0.03 -0.00 -0.00 0.16 -0.08 -0.02 0.02 0.08 0.02 0.02 0.03 0.05 -0.11 -0.23 -0.25 0.19 0.06 -0.14 0.41 -0.14 -0.01 0.33 -0.00 0.01 -0.00 -0.08 -0.07 -0.00 0.03 -0.12 -0.00 0.01 0.02 0.00 -0.04 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.08 0.00 -0.02 -0.06 -0.06 0.20 0.02 0.21 -0.04 0.27 0.20 0.06 0.22 0.14 0.04 -0.11 -0.00 0.02 0.40 0.00 -0.19 0.26 -0.14 -0.19 0.26 0.14 -0.02 -0.06 0.06 0.06 0.21 -0.14 -0.04 0.27 -0.20 0.19 0.02 -0.21 -0.00 0.00 0.00 -0.02 -0.02 -0.00 0.01 -0.04 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.03 0.03 0.06 -0.14 -0.03 -0.21 0.05 -0.12 -0.29 -0.19 -0.16 -0.15 0.05 -0.10 -0.00 0.02 0.44 -0.00 -0.25 0.26 -0.10 -0.25 0.26 0.10 0.03 0.03 -0.06 -0.19 -0.16 0.15 0.05 -0.12 0.29 -0.14 -0.03 0.21 0.02 -0.05 -0.00 0.45 0.35 0.00 -0.18 0.73 0.00 -0.10 -0.07 0.00 0.14 0.16 -0.00 0.11 -0.04 -0.00 -0.00 0.02 -0.00 -0.03 0.02 0.00 -0.02 0.02 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.00 0.04 0.01 -0.04 0.04 0.01 0.01 -0.02 0.00 0.01 0.05 -0.00 -0.04 0.03 -0.01 -0.04 0.03 0.01 0.01 -0.01 0.01 -0.04 0.04 -0.01 0.00 0.04 -0.01 -0.01 -0.01 -0.03 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 0.00 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 -0.03 0.01 0.20 0.05 0.15 0.01 0.34 -0.25 -0.33 0.05 -0.09 -0.00 -0.00 -0.03 0.00 -0.00 0.38 -0.24 0.06 0.03 0.25 -0.06 0.03 -0.01 0.03 0.01 0.33 -0.05 -0.09 -0.01 -0.34 -0.25 -0.21 -0.05 0.15 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.21 -0.08 0.15 0.02 -0.15 -0.06 -0.09 0.18 0.06 -0.04 -0.03 -0.00 -0.02 -0.28 0.00 0.30 0.32 -0.33 0.31 0.32 0.33 0.02 0.00 0.01 -0.09 0.19 -0.06 0.02 -0.15 0.07 -0.22 -0.08 -0.16 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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 0.02 0.19 0.09 -0.32 -0.03 0.03 0.19 0.28 -0.29 -0.04 0.00 0.00 -0.02 0.00 0.00 0.39 -0.27 0.09 0.03 0.26 -0.10 0.02 0.03 -0.01 0.02 -0.27 0.29 -0.04 0.03 -0.02 0.18 -0.18 -0.09 -0.32 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.07 -0.00 0.01 -0.02 0.02 0.26 0.08 0.18 0.01 0.37 -0.29 -0.37 0.00 -0.13 -0.02 0.03 -0.00 -0.01 -0.11 0.00 0.07 0.01 -0.02 0.07 0.01 0.02 0.01 -0.02 -0.02 -0.37 0.00 0.13 0.01 0.37 0.29 0.26 0.08 -0.18 -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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 0.02 0.00 -0.35 -0.12 0.10 0.03 -0.32 -0.03 0.00 0.20 0.11 0.00 -0.00 -0.02 0.00 0.00 0.43 -0.30 0.12 0.02 0.30 -0.12 0.02 -0.02 -0.02 0.00 0.00 -0.20 0.11 -0.03 0.32 -0.03 0.35 0.12 0.10 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 0.01 -0.00 0.02 -0.01 -0.02 -0.25 -0.10 0.30 0.02 -0.15 -0.17 -0.18 0.32 0.09 0.01 0.02 -0.00 0.00 0.20 0.00 -0.17 -0.23 0.21 -0.17 -0.23 -0.21 0.02 -0.01 0.02 -0.18 0.32 -0.09 0.02 -0.15 0.17 -0.25 -0.10 -0.30 -0.13 -0.40 -0.00 0.49 0.08 -0.00 -0.37 0.26 0.00 0.19 0.41 0.00 -0.35 -0.01 0.00 0.01 0.16 -0.00 -0.05 -0.14 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.02 -0.00 0.01 0.05 0.15 0.00 -0.17 -0.01 0.00 0.12 -0.06 -0.00 -0.13 -0.22 -0.00 0.29 0.18 -0.00 0.20 0.69 -0.00 -0.11 -0.42 0.00 -0.01 -0.06 -0.00 0.03 0.03 0.00 -0.00 0.00 0.00 -0.07 -0.02 -0.04 0.00 -0.08 -0.03 0.02 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.05 -0.00 0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 -0.08 0.03 -0.07 -0.02 0.04 -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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.05 -0.13 0.00 -0.19 -0.00 -0.01 0.07 0.09 -0.16 -0.02 0.04 0.00 0.50 0.02 -0.00 -0.16 -0.26 -0.43 -0.16 -0.26 0.43 0.01 0.00 -0.01 0.07 0.10 0.16 -0.20 -0.01 0.01 0.05 -0.14 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.11 0.31 -0.00 0.43 0.01 0.02 -0.16 -0.22 0.36 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.03 0.16 0.22 0.36 -0.43 -0.01 0.02 0.11 -0.31 -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 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.10 0.28 -0.00 0.39 0.01 0.02 -0.14 -0.20 0.33 -0.01 0.02 0.00 0.24 0.01 -0.00 -0.08 -0.13 -0.22 -0.08 -0.13 0.22 -0.01 -0.01 0.03 -0.14 -0.20 -0.32 0.39 0.01 -0.02 -0.10 0.27 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 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.02 0.03 -0.00 -0.03 0.00 0.51 0.01 0.03 0.16 0.23 -0.39 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.04 0.06 -0.02 -0.04 0.06 0.06 0.02 0.03 -0.16 -0.23 -0.39 -0.51 -0.01 0.03 0.00 0.03 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 0.03 -0.01 -0.00 0.00 0.49 0.01 0.03 0.16 0.23 -0.38 0.02 0.01 0.00 -0.21 -0.01 0.00 -0.03 -0.05 -0.08 -0.03 -0.05 0.08 -0.05 -0.02 -0.03 0.16 0.23 0.38 0.49 0.01 -0.03 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.00 -0.00 -0.02 -0.02 0.04 -0.00 0.00 -0.09 0.00 0.00 -0.01 0.22 0.35 0.56 -0.22 -0.35 0.56 -0.01 -0.00 -0.00 0.02 0.02 0.04 0.05 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 0.13 0.00 0.01 0.04 0.06 -0.10 -0.08 -0.03 0.00 0.81 0.03 -0.00 0.10 0.18 0.31 0.10 0.18 -0.31 -0.01 -0.01 -0.01 0.04 0.06 0.10 0.13 0.00 -0.01 -0.00 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.06 -0.02 0.21 -0.57 -0.01 0.20 0.01 0.01 -0.09 -0.11 0.20 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.03 -0.06 -0.02 0.09 0.12 0.21 -0.21 -0.01 0.01 -0.22 0.61 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.00 -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 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.06 0.02 -0.22 0.61 0.01 -0.23 -0.01 -0.01 0.09 0.11 -0.19 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.06 -0.01 0.08 0.10 0.18 -0.22 -0.01 0.01 -0.21 0.57 -0.01 -0.02 -0.07 -0.00 -0.47 0.50 0.00 0.69 0.17 -0.00 0.01 -0.00 -0.00 -0.10 0.11 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 0.00 -0.00 0.00 -0.00 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 0.00 0.12 -0.13 -0.00 -0.02 -0.01 0.00 0.06 -0.07 -0.00 -0.66 0.72 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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 0.03 0.00 0.46 -0.52 -0.00 0.68 0.18 -0.00 -0.01 0.01 0.00 0.07 -0.08 -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 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 1 6 1 6 8 8 6 6 1 1 1 6 1 1 1 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 1 1 6 1 6 8 8 6 6 1 1 1 6 1 1 1 6 1 1 1 12.00000 1.00783 1.00783 12.00000 1.00783 12.00000 15.99491 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 128.08373 685.18867 1581.56456 1866.17845 0.99992 0.01259 0.0 -0.01259 0.99992 0.0 -0.0 -0.0 1.0 asymmetric 1 0.12641 0.05476 0.04641 2.63393 1.14111 0.96708 466378.3 69.90 143.02 181.22 214.25 288.40 348.33 356.18 408.22 465.33 505.72 585.42 619.92 652.90 743.21 774.97 878.41 1128.80 1198.23 1251.47 1324.79 1335.73 1349.75 1365.74 1432.82 1454.23 1490.82 1495.72 1532.23 1700.75 1832.34 1841.93 1843.26 1920.83 1979.28 1983.89 2009.45 2018.60 2055.41 2077.79 2078.22 2091.23 2100.12 2127.00 2438.10 2552.90 4362.22 4363.81 4372.03 4488.08 4489.20 4498.37 4504.68 4526.32 4529.58 4536.94 4584.33 4682.49 0.177634 0.188222 0.189166 0.142033 -423.991034 -423.980446 -423.979502 -424.026635 118.111 38.843 99.200 0.000 0.000 0.000 0.889 2.981 40.456 0.889 2.981 29.093 116.334 32.881 29.651 1 0.595 1.978 4.874 2 0.604 1.950 3.466 3 0.611 1.927 3.007 4 0.618 1.904 2.686 5 0.638 1.839 2.129 6 0.658 1.776 1.787 7 0.661 1.767 1.748 8 0.682 1.704 1.511 9 0.708 1.629 1.293 10 0.728 1.572 1.159 11 0.772 1.455 0.938 12 0.792 1.403 0.856 13 0.812 1.353 0.784 14 0.872 1.213 0.618 15 0.894 1.165 0.568 16 0.970 1.010 0.432 0.467074e-65 -65.330614 -150.429299 0.237318e+17 16.375331 37.705594 0.161035e-78 -78.793080 -181.427772 1 0.425590e+01 0.628992 1.448306 2 0.206478e+01 0.314874 0.725023 3 0.162022e+01 0.209575 0.482564 4 0.136213e+01 0.134219 0.309050 5 0.994591e+00 -0.002355 -0.005423 6 0.809125e+00 -0.091984 -0.211801 7 0.789304e+00 -0.102756 -0.236603 8 0.676296e+00 -0.169863 -0.391124 9 0.580039e+00 -0.236542 -0.544659 10 0.524390e+00 -0.280346 -0.645520 11 0.435828e+00 -0.360685 -0.830508 12 0.404117e+00 -0.393493 -0.906052 13 0.376735e+00 -0.423964 -0.976214 14 0.313465e+00 -0.503810 -1.160067 15 0.294525e+00 -0.530878 -1.222392 16 0.241926e+00 -0.616317 -1.419122 0.818212e+03 2.912866 6.707121 1 0.478517e+01 0.679897 1.565522 2 0.262446e+01 0.419039 0.964874 3 0.219562e+01 0.341557 0.786464 4 0.195100e+01 0.290257 0.668342 5 0.161320e+01 0.207688 0.478219 6 0.145115e+01 0.161712 0.372355 7 0.143435e+01 0.156654 0.360709 8 0.134106e+01 0.127447 0.293458 9 0.126580e+01 0.102364 0.235702 10 0.122456e+01 0.087979 0.202580 11 0.116328e+01 0.065686 0.151247 12 0.114289e+01 0.058005 0.133562 13 0.112604e+01 0.051555 0.118709 14 0.109014e+01 0.037481 0.086302 15 0.108030e+01 0.033543 0.077236 16 0.105545e+01 0.023439 0.053970 0.100000e+01 0.000000 0.000000 0.569764e+08 7.755695 17.858147 0.509062e+06 5.706771 13.140325 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7539 3.2589 -0.0003 3.3449 -44.8559 -60.4584 -55.8544 3.5202 0.0003 0.0005 8.8670 -6.7355 -2.1315 3.5202 0.0003 0.0005 20.0335 16.0211 -0.0003 -0.4136 7.5411 -0.0019 -4.1952 -0.9065 0.0004 0.0008 -1011.9264 -452.7021 -237.4978 20.8287 -0.0000 19.5447 0.0021 0.0019 0.0011 -252.5832 -248.1630 -111.7115 0.0021 0.0010 -4.3941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -424.168668 3.426E-9 7.575E-6 0.1776341 0.1882221 -423.9804459 -423.9795017 -424.0266349 6.5923735,-5.0076569,-1.5847165,-2.6172431,0.0001032,0.0012528 C01 [X(C7H12O2)] -0.2966132 -1.2821325 0.0004269 0.0551583 0.0242305 0.0000034 -0.090079 0.1366555 -0.0000426 0.0000252 -0.0000477 -0.2418456 0.0603762 -0.0901856 0.0000059 -0.0517268 0.0299823 0.0000167 -0.0000036 0.0000162 0.176894 -0.0697827 0.0692549 -0.0000164 0.0251191 0.0804547 0.0000107 -0.000011 0.0000128 0.1607121 -0.3881007 0.3729678 -0.0000554 0.3459966 -0.2271849 0.0000113 -0.0000292 -0.0000276 -0.2369595 -0.0359712 -0.0578507 -0.000002 -0.0645442 -0.0241805 0.0000276 -0.0000142 0.000062 0.1840299 2.3038761 -0.3542497 0.0000599 0.6186242 2.3292421 -0.00045 -0.0000791 -0.0004382 0.4818105 -0.9641528 0.3502663 -0.0001114 -0.0689934 -1.7217499 0.0002662 -0.0000607 0.0002998 -0.5291349 -2.2753578 -0.4194899 0.0001555 -0.7137676 -1.0616228 0.000159 0.0001408 0.000142 -0.4764147 1.4750333 0.1066723 -0.0000843 -0.0113543 0.4687803 0.0000169 -0.000011 -0.0000135 0.5751189 -0.0913077 -0.0194865 -0.0033715 0.018162 -0.0319197 -0.0664634 0.0633426 -0.0884414 -0.0787172 0.1214955 -0.0808816 -0.0189705 -0.0463456 -0.0941928 -0.057424 0.0006322 0.0094642 0.0683765 -0.1816706 0.0195487 0.0389776 -0.0126008 0.1220144 -0.0116471 -0.0054516 -0.0100453 0.0833901 0.0783445 0.0588272 -0.0903333 0.0586316 0.0173481 0.1174337 -0.0391893 0.0455616 -0.1161932 -0.0072401 -0.0227816 0.0000094 -0.0734759 -0.0794484 -0.0000016 0.0000091 -0.000008 0.0634306 -0.1695527 -0.0253555 -0.0000258 0.0544176 0.0669854 0.0000131 -0.0000422 0.0000034 0.1088062 0.0809081 0.0452694 0.0835786 -0.0029564 -0.0122469 -0.0739022 0.0582943 -0.138555 -0.0900289 0.0809297 0.0452153 -0.0835645 -0.0029956 -0.0121778 0.0738933 -0.0582537 0.1385495 -0.0901384 -0.091321 -0.0195436 0.0033512 0.0180936 -0.0320002 0.066463 -0.0633805 0.0885034 -0.0787291 0.0784184 0.0588359 0.0901996 0.0585836 0.017236 -0.1175736 0.0390851 -0.0456569 -0.1161858 -0.1816914 0.0196937 -0.0389005 -0.0124694 0.1220487 0.0116611 0.0055532 0.0100052 0.0833851 0.1216084 -0.0809571 0.0190944 -0.0463195 -0.0940235 0.0575319 -0.0005563 -0.0093865 0.0683935 123.9889786|-9.3927723|131.4728925|0.0005981|-0.006854|92.4894614 -0.000004280 0.000036270 0.000001948 0.000005148 0.000009733 0.000000049 0.000006087 0.000016811 0.000000196 0.000009496 -0.000009290 -0.000007042 -0.000000853 0.000010259 0.000001597 0.000004338 0.000004685 0.000001868 -0.000005394 0.000000166 0.000005333 -0.000012715 0.000003541 0.000009904 0.000010659 -0.000008421 -0.000010367 -0.000000009 -0.000009208 -0.000000499 -0.000004805 -0.000001626 -0.000000886 -0.000002804 -0.000005962 0.000000080 -0.000000819 -0.000004053 0.000000012 0.000000468 -0.000006011 0.000000235 0.000004146 -0.000009971 0.000000834 0.000007175 -0.000003384 0.000000175 0.000007506 -0.000005050 0.000000805 -0.000011739 0.000000155 -0.000001954 -0.000000219 -0.000003581 -0.000000462 -0.000003407 -0.000010603 -0.000000742 -0.000007980 -0.000004461 -0.000001084 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,-1.1777,.0002;2.1096,-1.9805,.0002;3.8923,-1.457,.0002;2.4728,.1035,0;3.2056,.9078,-.0001;1.0712,.58,-.0002;.7947,1.7682,-.0005;.1855,-.415,0;-1.2678,-.1788,.0001;-1.6742,.5576,1.2643;-1.3027,1.5851,1.2757;-2.7687,.5841,1.3232;-1.3001,.0306,2.15;-1.8324,-1.5876,.0003;-2.9272,-1.5479,.0001;-1.5049,-2.1363,-.89;-1.5052,-2.136,.8909;-1.6742,.5573,-1.2642;-1.3007,.0298,-2.1499;-2.7688,.5844,-1.3228;-1.3021,1.5846,-1.2762; Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C7H12O2)] RM06 6-311++G(3d,2p) SP #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,-1.1777,.0002;2.1096,-1.9805,.0002;3.8923,-1.457,.0002;2.4728,.1035,0;3.2056,.9078,-.0001;1.0712,.58,-.0002;.7947,1.7682,-.0005;.1855,-.415,0;-1.2678,-.1788,.0001;-1.6742,.5576,1.2643;-1.3027,1.5851,1.2757;-2.7687,.5841,1.3232;-1.3001,.0306,2.15;-1.8324,-1.5876,.0003;-2.9272,-1.5479,.0001;-1.5049,-2.1363,-.89;-1.5052,-2.136,.8909;-1.6742,.5573,-1.2642;-1.3007,.0298,-2.1499;-2.7688,.5844,-1.3228;-1.3021,1.5846,-1.2762; chk=tert_butyl_acrylate.chk Mem=12000MB NProc=12 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geo 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 1 1 12 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "tert_butyl_acrylate.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 435 A 408 A 408 576 435 35 35 473.1355286869 21 21 21 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.086944 0.000000 1.086453 1.857984 0.000000 1.333466 2.115457 2.109553 0.000000 2.116956 3.089329 2.462519 1.088108 0.000000 2.495304 2.763046 3.479659 1.480398 2.159507 0.000000 3.587670 3.972653 4.471817 2.363730 2.559853 1.219989 0.000000 2.764138 2.480490 3.850442 2.345320 3.297129 1.332052 2.266635 0.000000 4.229769 3.827912 5.316021 3.751184 4.603458 2.458890 2.836248 1.472358 0.000000 5.000845 4.728301 6.053279 4.359142 5.053126 3.022639 3.026666 2.450076 1.518401 0.000000 5.142101 5.097440 6.153754 4.251648 4.734027 2.876316 2.461931 2.800458 2.177054 1.092688 0.000000 6.028157 5.667938 7.091236 5.427286 6.127725 4.061541 3.981496 3.387717 2.141358 1.096448 1.775864 0.000000 4.820971 4.504690 5.813388 4.343090 5.068918 3.247735 3.468684 2.651043 2.160307 1.096383 1.783426 1.773925 0.000000 4.692656 3.961503 5.726155 4.625383 5.622137 3.623339 4.261760 2.333813 1.517742 2.494854 3.460206 2.709767 2.742832 0.000000 5.781454 5.055374 6.820138 5.646904 6.606263 4.529343 4.984912 3.312497 2.151390 2.757037 3.752612 2.514151 3.124313 1.095583 0.000000 4.539836 3.725796 5.512164 4.650925 5.678726 3.847856 4.617854 2.571477 2.163458 3.453497 4.310461 3.727729 3.738892 1.095902 1.778078 0.000000 4.540100 3.726107 5.512421 4.651133 5.678917 3.848063 4.618046 2.571695 2.163461 2.724531 3.746365 3.030195 2.514264 1.095901 1.778083 1.780936 0.000000 5.000840 4.728276 6.053294 4.359131 5.053114 3.022509 3.026398 2.449983 1.518393 2.528553 2.765152 2.809547 3.474823 2.494857 2.756886 2.724680 3.453504 0.000000 4.821378 4.504936 5.813845 4.343588 5.069475 3.248024 3.468823 2.651184 2.160304 3.474846 3.762147 3.811096 4.299858 2.742548 3.123638 2.514096 3.738774 1.096382 0.000000 6.028274 5.668139 7.091379 5.427257 6.127611 4.061335 3.980979 3.387713 2.141382 2.809247 3.146943 2.645984 3.811028 2.710135 2.514359 3.030970 3.727943 1.096450 1.773942 0.000000 5.141564 5.096932 6.153213 4.251110 4.733485 2.875723 2.461236 2.800020 2.177009 2.765378 2.551941 3.147837 3.762110 3.460194 3.752661 3.746324 4.310430 1.092692 1.783436 1.775850 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,1.1777,0;2.1097,1.9805,.0002;3.8924,1.457,0;2.4729,-.1035,-.0001;3.2057,-.9079,-.0002;1.0712,-.58,0;.7947,-1.7682,0;.1856,.415,.0001;-1.2677,.1788,0;-1.6742,-.5573,-1.2644;-1.3026,-1.5848,-1.2761;-2.7687,-.5837,-1.3232;-1.3001,-.0301,-2.15;-1.8323,1.5876,.0001;-2.9272,1.5479,.0003;-1.5048,2.1361,.8906;-1.5051,2.1362,-.8903;-1.6741,-.5575,1.2642;-1.3006,-.0303,2.1499;-2.7687,-.5847,1.3228;-1.302,-1.5848,1.2759; 2.6339332 1.1411113 0.9670786 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 NBasis= 408 RedAO= T EigKep= 7.10D-06 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -424.217832013260 -424.270957168456 -0.053125155197 -424.270026568668 0.000930599788 -424.271719564594 -0.001692995926 -424.271719799831 -0.000000235237 -424.271740113467 -0.000020313637 -424.271740570890 -0.000000457423 -424.271740608330 -0.000000037440 -424.271740611503 -0.000000003173 -424.271740611926 -0.000000000423 -424.271740611946 -0.000000000021 -424.271740611955 -0.000000000009 -424.271740611957 -0.000000000001 -424.271740612 13 4.225416399724e+02 -1.936683033537e+03 6.167341242660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572475868 LenY= 1572286202 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. PT1339.900S 2025-01-22T17:24:05.000 -19.25587 -19.20228 -10.37819 -10.31458 -10.25755 -10.25602 -10.22904 -10.22707 -10.22704 -1.13291 -1.04940 -0.84241 -0.80110 -0.71035 -0.71028 -0.67486 -0.61867 -0.53439 -0.52211 -0.50089 -0.49360 -0.47245 -0.45501 -0.45380 -0.43028 -0.40858 -0.40103 -0.39313 -0.38250 -0.37423 -0.37015 -0.35440 -0.32775 -0.30571 -0.29859 -0.05453 -0.03819 -0.02559 -0.02238 -0.01899 -0.00981 -0.00452 0.00157 0.00267 0.01239 0.01618 0.02520 0.03732 0.03890 0.04516 0.04799 0.05013 0.05897 0.06872 0.07253 0.08390 0.08933 0.09049 0.10106 0.10547 0.10620 0.10897 0.11189 0.11598 0.11751 0.12236 0.12773 0.12792 0.12946 0.13268 0.13665 0.13938 0.14510 0.15272 0.15505 0.16129 0.16947 0.17861 0.18082 0.18449 0.19465 0.21245 0.21257 0.21911 0.22592 0.24059 0.24992 0.25468 0.26014 0.26780 0.27015 0.27649 0.28140 0.28298 0.28985 0.29178 0.29649 0.30607 0.31902 0.32876 0.33435 0.34718 0.35554 0.36297 0.36924 0.38201 0.38653 0.39933 0.40087 0.40401 0.42316 0.42926 0.43147 0.43895 0.44350 0.44877 0.46042 0.46232 0.47614 0.48794 0.49487 0.49948 0.50402 0.50572 0.51515 0.52726 0.53344 0.53910 0.54494 0.55062 0.55554 0.55855 0.57181 0.58216 0.59914 0.60223 0.61045 0.62678 0.65265 0.65343 0.66119 0.66903 0.68929 0.69318 0.70654 0.70663 0.71859 0.73025 0.73315 0.73317 0.75203 0.75704 0.76885 0.77368 0.79275 0.79632 0.80871 0.81077 0.82576 0.83681 0.84045 0.86976 0.87591 0.89887 0.90664 0.94586 0.94799 0.96189 0.97177 0.98067 0.98776 0.99561 1.01149 1.03366 1.03631 1.04542 1.05884 1.06039 1.07512 1.08923 1.10748 1.12536 1.12688 1.12919 1.13733 1.14815 1.15990 1.16110 1.17104 1.17175 1.17417 1.19205 1.19754 1.21271 1.22275 1.23474 1.23729 1.24669 1.27316 1.28917 1.30081 1.30740 1.31590 1.32938 1.33489 1.34111 1.35673 1.35758 1.36221 1.38109 1.39285 1.41653 1.42630 1.43041 1.43505 1.45473 1.45864 1.47088 1.47206 1.48232 1.49791 1.51047 1.52288 1.55236 1.57088 1.57498 1.58150 1.62783 1.64635 1.69145 1.69635 1.72158 1.74851 1.75722 1.77658 1.78776 1.79020 1.81210 1.81230 1.83812 1.89580 1.91200 1.93266 1.95911 2.01165 2.02060 2.02134 2.03309 2.03866 2.07604 2.12163 2.12661 2.13455 2.14371 2.17568 2.18791 2.19433 2.21345 2.30967 2.37223 2.37343 2.38118 2.44556 2.47061 2.48655 2.49439 2.59780 2.64088 2.69685 2.73204 2.84330 2.89495 2.96732 3.00023 3.01318 3.10370 3.11000 3.14232 3.15796 3.21825 3.22782 3.27167 3.27435 3.32453 3.34511 3.35427 3.36495 3.39265 3.41314 3.42940 3.44824 3.47189 3.48378 3.48852 3.50519 3.52201 3.55152 3.56866 3.62184 3.62823 3.67036 3.67496 3.70442 3.71444 3.77461 3.83115 3.83254 3.84117 3.85191 3.85957 3.90344 3.91931 3.95651 3.98201 4.02510 4.05070 4.06773 4.10120 4.10646 4.11876 4.14327 4.15645 4.15944 4.17859 4.19098 4.19332 4.20913 4.21646 4.22172 4.24956 4.25069 4.26592 4.27848 4.30738 4.32841 4.37745 4.41211 4.57918 4.60817 4.66481 4.72844 4.76336 4.76876 4.81303 4.83087 4.85428 4.86387 4.87920 5.25292 5.42956 5.48847 5.63405 5.83625 6.16997 7.00207 7.04359 7.07307 7.07682 7.09930 7.10464 7.12283 7.13467 7.14410 7.20603 7.20740 7.22410 7.24848 7.26032 7.29082 7.30544 7.31440 7.35021 7.35554 7.38546 7.39778 7.41689 7.51654 7.53301 7.55368 7.57917 7.62669 7.68792 7.69441 7.73653 7.76022 7.79313 7.84516 7.88525 7.98653 14.49799 14.51194 14.52316 14.53287 14.54263 14.59902 14.61113 14.74464 14.81107 14.87902 23.90669 23.97878 24.01489 24.12796 24.13190 24.25243 24.35206 50.15847 50.18691 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 C H H C H C O O C C H H H C H H H C H H H -0.868417 0.250597 0.252596 0.242536 0.308695 0.525218 -0.587314 -0.661727 -0.245957 -0.716095 0.306240 0.318176 0.307253 -0.514538 0.283805 0.291655 0.291661 -0.716109 0.307231 0.318191 0.306303 -0.00000 -0.7220 3.1864 -0.0003 3.2672 -45.3214 -60.2862 -55.9853 3.4397 0.0003 0.0005 8.5429 -6.4219 -2.1210 3.4397 0.0003 0.0005 19.9516 15.2431 -0.0002 -0.1800 7.3934 -0.0019 -3.8756 -1.0987 0.0005 0.0008 -1020.6448 -451.3986 -238.3195 19.9869 -0.0000 18.4651 0.0021 0.0018 0.0011 -253.3495 -248.8362 -111.8208 0.0021 0.0010 -4.1733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON213 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-424.2717406 RMSD=1.580e-09 Dipole=-0.2840837,-1.2536344,0.000419 Quadrupole=6.3514214,-4.7744832,-1.5769382,-2.5574469,0.000112,0.0012075 PG=C01 [X(C7H12O2)] 0 2.84235707 -1.1777166004 0.0001655037 0 2.1095973747 -1.9805307152 0.0002349981 0 3.892299402 -1.4570044497 0.0002310146 0 2.472794513 0.1035148854 0.0000093138 0 3.2056266619 0.9078382865 -0.0001034308 0 1.0711570315 0.5799505013 -0.0001662993 0 0.794688277 1.7682007181 -0.0004706557 0 0.1855197231 -0.4150415223 0.0000298648 0 -1.2677547356 -0.1787538582 0.0001053075 0 -1.6741949839 0.5575543049 1.2643045186 0 -1.3026515942 1.5850717862 1.2757480053 0 -2.7687396493 0.5840592917 1.3231977447 0 -1.3000914405 0.0306300176 2.1499983611 0 -1.8323667938 -1.5875667651 0.0002896435 0 -2.9272324653 -1.5479192303 0.000131433 0 -1.5049166996 -2.1362919021 -0.8900356275 0 -1.5051536723 -2.1359680602 0.8909004083 0 -1.6742286764 0.5572516225 -1.2642487346 0 -1.3007163205 0.0297698403 -2.1498590631 0 -2.7687778561 0.5843997505 -1.3227862206 0 -1.3020921657 1.5845530985 -1.2761930851 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C7H12O2)] RM062X 6-311++G(3d,2p) SP #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,-1.1777,.0002;2.1096,-1.9805,.0002;3.8923,-1.457,.0002;2.4728,.1035,0;3.2056,.9078,-.0001;1.0712,.58,-.0002;.7947,1.7682,-.0005;.1855,-.415,0;-1.2678,-.1788,.0001;-1.6742,.5576,1.2643;-1.3027,1.5851,1.2757;-2.7687,.5841,1.3232;-1.3001,.0306,2.15;-1.8324,-1.5876,.0003;-2.9272,-1.5479,.0001;-1.5049,-2.1363,-.89;-1.5052,-2.136,.8909;-1.6742,.5573,-1.2642;-1.3007,.0298,-2.1499;-2.7688,.5844,-1.3228;-1.3021,1.5846,-1.2762; chk=tert_butyl_acrylate.chk Mem=12000MB NProc=12 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read g 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 1 1 12 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "tert_butyl_acrylate.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 435 A 408 A 408 576 435 35 35 473.1355286869 21 21 21 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.086944 0.000000 1.086453 1.857984 0.000000 1.333466 2.115457 2.109553 0.000000 2.116956 3.089329 2.462519 1.088108 0.000000 2.495304 2.763046 3.479659 1.480398 2.159507 0.000000 3.587670 3.972653 4.471817 2.363730 2.559853 1.219989 0.000000 2.764138 2.480490 3.850442 2.345320 3.297129 1.332052 2.266635 0.000000 4.229769 3.827912 5.316021 3.751184 4.603458 2.458890 2.836248 1.472358 0.000000 5.000845 4.728301 6.053279 4.359142 5.053126 3.022639 3.026666 2.450076 1.518401 0.000000 5.142101 5.097440 6.153754 4.251648 4.734027 2.876316 2.461931 2.800458 2.177054 1.092688 0.000000 6.028157 5.667938 7.091236 5.427286 6.127725 4.061541 3.981496 3.387717 2.141358 1.096448 1.775864 0.000000 4.820971 4.504690 5.813388 4.343090 5.068918 3.247735 3.468684 2.651043 2.160307 1.096383 1.783426 1.773925 0.000000 4.692656 3.961503 5.726155 4.625383 5.622137 3.623339 4.261760 2.333813 1.517742 2.494854 3.460206 2.709767 2.742832 0.000000 5.781454 5.055374 6.820138 5.646904 6.606263 4.529343 4.984912 3.312497 2.151390 2.757037 3.752612 2.514151 3.124313 1.095583 0.000000 4.539836 3.725796 5.512164 4.650925 5.678726 3.847856 4.617854 2.571477 2.163458 3.453497 4.310461 3.727729 3.738892 1.095902 1.778078 0.000000 4.540100 3.726107 5.512421 4.651133 5.678917 3.848063 4.618046 2.571695 2.163461 2.724531 3.746365 3.030195 2.514264 1.095901 1.778083 1.780936 0.000000 5.000840 4.728276 6.053294 4.359131 5.053114 3.022509 3.026398 2.449983 1.518393 2.528553 2.765152 2.809547 3.474823 2.494857 2.756886 2.724680 3.453504 0.000000 4.821378 4.504936 5.813845 4.343588 5.069475 3.248024 3.468823 2.651184 2.160304 3.474846 3.762147 3.811096 4.299858 2.742548 3.123638 2.514096 3.738774 1.096382 0.000000 6.028274 5.668139 7.091379 5.427257 6.127611 4.061335 3.980979 3.387713 2.141382 2.809247 3.146943 2.645984 3.811028 2.710135 2.514359 3.030970 3.727943 1.096450 1.773942 0.000000 5.141564 5.096932 6.153213 4.251110 4.733485 2.875723 2.461236 2.800020 2.177009 2.765378 2.551941 3.147837 3.762110 3.460194 3.752661 3.746324 4.310430 1.092692 1.783436 1.775850 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,1.1777,0;2.1097,1.9805,.0002;3.8924,1.457,0;2.4729,-.1035,-.0001;3.2057,-.9079,-.0002;1.0712,-.58,0;.7947,-1.7682,0;.1856,.415,.0001;-1.2677,.1788,0;-1.6742,-.5573,-1.2644;-1.3026,-1.5848,-1.2761;-2.7687,-.5837,-1.3232;-1.3001,-.0301,-2.15;-1.8323,1.5876,.0001;-2.9272,1.5479,.0003;-1.5048,2.1361,.8906;-1.5051,2.1362,-.8903;-1.6741,-.5575,1.2642;-1.3006,-.0303,2.1499;-2.7687,-.5847,1.3228;-1.302,-1.5848,1.2759; 2.6339332 1.1411113 0.9670786 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 NBasis= 408 RedAO= T EigKep= 7.10D-06 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -424.361463347242 -424.372309254733 -0.010845907490 -424.372356984814 -0.000047730081 -424.372855473795 -0.000498488981 -424.372866762765 -0.000011288970 -424.372868183598 -0.000001420833 -424.372868543377 -0.000000359779 -424.372868573748 -0.000000030371 -424.372868577647 -0.000000003900 -424.372868578339 -0.000000000692 -424.372868578400 -0.000000000061 -424.372868578 11 4.225622262840e+02 -1.936340114291e+03 6.162694907418e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572475868 LenY= 1572286202 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. PT1153.400S 2025-01-22T17:25:46.000 -19.66878 -19.61881 -10.68253 -10.61273 -10.56086 -10.55928 -10.52890 -10.52703 -10.52702 -1.23381 -1.14354 -0.92975 -0.88659 -0.78899 -0.78888 -0.74915 -0.68862 -0.60294 -0.58546 -0.56557 -0.55720 -0.53063 -0.51065 -0.51051 -0.48610 -0.46077 -0.45264 -0.44572 -0.43284 -0.42648 -0.41840 -0.40166 -0.37352 -0.35479 -0.34991 -0.02153 -0.00126 0.01240 0.01590 0.02001 0.02893 0.03387 0.04014 0.04142 0.05209 0.05359 0.06470 0.07663 0.07675 0.08678 0.08872 0.08982 0.09856 0.10780 0.11363 0.12220 0.12643 0.12908 0.13854 0.14189 0.14408 0.15164 0.15418 0.15532 0.15568 0.15929 0.16248 0.16774 0.16828 0.16863 0.17638 0.18114 0.18904 0.19463 0.19568 0.20128 0.21312 0.22307 0.22524 0.22986 0.23916 0.25694 0.25836 0.26579 0.27334 0.28711 0.29470 0.30225 0.30978 0.31372 0.31444 0.32349 0.32637 0.33356 0.34076 0.34224 0.34534 0.35140 0.36914 0.37519 0.37923 0.39802 0.40433 0.41043 0.42009 0.43291 0.43433 0.44769 0.44834 0.45364 0.47093 0.47741 0.48168 0.48823 0.49379 0.49894 0.51038 0.51936 0.53770 0.53924 0.55756 0.56346 0.56878 0.57410 0.58509 0.58784 0.59121 0.59732 0.60741 0.60980 0.61805 0.61994 0.63030 0.64700 0.66402 0.66927 0.67293 0.68235 0.71329 0.71535 0.72381 0.73811 0.74619 0.75545 0.76273 0.77228 0.78411 0.78958 0.79066 0.79403 0.81255 0.81727 0.83206 0.83549 0.85321 0.85722 0.87058 0.87945 0.88760 0.89904 0.90355 0.92873 0.93509 0.96466 0.97142 1.01166 1.01354 1.02885 1.03273 1.04291 1.05682 1.06543 1.07483 1.09947 1.10327 1.11185 1.12596 1.12937 1.14190 1.15795 1.17926 1.19314 1.19488 1.19685 1.20416 1.21820 1.23185 1.23716 1.23927 1.23978 1.24289 1.26720 1.27052 1.28049 1.29523 1.30491 1.30767 1.31564 1.34852 1.36182 1.37930 1.38482 1.38499 1.39252 1.41909 1.42202 1.42918 1.43306 1.43745 1.45854 1.46898 1.49726 1.50519 1.50884 1.51338 1.51999 1.53761 1.54820 1.54979 1.55504 1.58036 1.59410 1.60228 1.61923 1.63787 1.64575 1.65992 1.69048 1.70629 1.74682 1.75487 1.78999 1.80683 1.82479 1.83467 1.84692 1.86269 1.88052 1.88752 1.90345 1.95694 1.97171 1.98907 2.03672 2.08281 2.08769 2.09872 2.10795 2.11326 2.15328 2.19277 2.19634 2.20006 2.20932 2.23108 2.23988 2.25434 2.28295 2.35643 2.41617 2.42038 2.42866 2.49965 2.51230 2.53129 2.54257 2.64698 2.67636 2.74131 2.81118 2.97773 3.01156 3.08992 3.09378 3.15558 3.21756 3.22068 3.24578 3.24831 3.30173 3.33682 3.35548 3.36307 3.43478 3.44327 3.44841 3.45991 3.47755 3.52534 3.53161 3.53892 3.56471 3.57708 3.59812 3.60396 3.61951 3.63794 3.64120 3.71575 3.71948 3.74416 3.75467 3.77899 3.79643 3.86198 3.90115 3.94057 3.96869 3.97611 3.98649 4.02507 4.02599 4.05307 4.06462 4.15525 4.16919 4.18506 4.20267 4.20857 4.23135 4.23847 4.24549 4.26038 4.27382 4.28621 4.29458 4.31869 4.32202 4.33498 4.36170 4.37402 4.38334 4.39605 4.40692 4.43264 4.45435 4.46493 4.58621 4.62038 4.70105 4.71020 4.74579 4.75809 4.81655 4.81734 4.84908 4.86350 4.87107 5.34673 5.54091 5.60363 5.74222 5.92379 6.26136 6.96705 7.02643 7.05687 7.06339 7.07529 7.07984 7.08964 7.09562 7.09783 7.16785 7.20308 7.20886 7.23411 7.24087 7.26856 7.26943 7.30125 7.31892 7.33003 7.37034 7.38059 7.40246 7.49405 7.51054 7.53179 7.55709 7.59991 7.66467 7.66785 7.71042 7.74295 7.77094 7.82672 7.87408 7.96619 14.36685 14.39270 14.39346 14.40372 14.42681 14.46054 14.50099 14.61659 14.69093 14.75859 24.01429 24.08575 24.11782 24.23207 24.23514 24.34880 24.44742 50.30285 50.33152 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 C H H C H C O O C C H H H C H H H C H H H -0.664898 0.178706 0.184314 0.144377 0.204656 0.768510 -0.723617 -0.608680 -0.054281 -0.513404 0.234588 0.233655 0.210048 -0.387832 0.208668 0.210123 0.210122 -0.513393 0.210022 0.233659 0.234657 -0.00000 -0.6958 3.1459 -0.0003 3.2219 -45.1370 -60.2034 -56.3029 3.3598 0.0003 0.0005 8.7441 -6.3223 -2.4218 3.3598 0.0003 0.0005 20.3336 14.8456 -0.0001 0.3346 7.2962 -0.0020 -4.2571 -0.9001 0.0005 0.0009 -1016.2533 -451.3249 -239.3018 20.0465 -0.0004 18.7382 0.0022 0.0016 0.0011 -253.0448 -250.6371 -112.1436 0.0023 0.0011 -4.6988 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON213 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-424.3728686 RMSD=9.125e-09 Dipole=-0.2737433,-1.2376856,0.000412 Quadrupole=6.5010192,-4.7004513,-1.8005679,-2.4979803,0.0001081,0.0011503 PG=C01 [X(C7H12O2)] 0 2.84235707 -1.1777166004 0.0001655037 0 2.1095973747 -1.9805307152 0.0002349981 0 3.892299402 -1.4570044497 0.0002310146 0 2.472794513 0.1035148854 0.0000093138 0 3.2056266619 0.9078382865 -0.0001034308 0 1.0711570315 0.5799505013 -0.0001662993 0 0.794688277 1.7682007181 -0.0004706557 0 0.1855197231 -0.4150415223 0.0000298648 0 -1.2677547356 -0.1787538582 0.0001053075 0 -1.6741949839 0.5575543049 1.2643045186 0 -1.3026515942 1.5850717862 1.2757480053 0 -2.7687396493 0.5840592917 1.3231977447 0 -1.3000914405 0.0306300176 2.1499983611 0 -1.8323667938 -1.5875667651 0.0002896435 0 -2.9272324653 -1.5479192303 0.000131433 0 -1.5049166996 -2.1362919021 -0.8900356275 0 -1.5051536723 -2.1359680602 0.8909004083 0 -1.6742286764 0.5572516225 -1.2642487346 0 -1.3007163205 0.0297698403 -2.1498590631 0 -2.7687778561 0.5843997505 -1.3227862206 0 -1.3020921657 1.5845530985 -1.2761930851 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 57 C1[X(C7H12O2)] RPBE1PBE 6-311++G(3d,2p) SP #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalDispersion=GD3BJ guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,-1.1777,.0002;2.1096,-1.9805,.0002;3.8923,-1.457,.0002;2.4728,.1035,0;3.2056,.9078,-.0001;1.0712,.58,-.0002;.7947,1.7682,-.0005;.1855,-.415,0;-1.2678,-.1788,.0001;-1.6742,.5576,1.2643;-1.3027,1.5851,1.2757;-2.7687,.5841,1.3232;-1.3001,.0306,2.15;-1.8324,-1.5876,.0003;-2.9272,-1.5479,.0001;-1.5049,-2.1363,-.89;-1.5052,-2.136,.8909;-1.6742,.5573,-1.2642;-1.3007,.0298,-2.1499;-2.7688,.5844,-1.3228;-1.3021,1.5846,-1.2762; chk=tert_butyl_acrylate.chk Mem=12000MB NProc=12 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalD 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 12 1 1 12 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "tert_butyl_acrylate.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 435 A 408 A 408 576 435 35 35 473.1355286869 21 21 21 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0164834497 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.086944 0.000000 1.086453 1.857984 0.000000 1.333466 2.115457 2.109553 0.000000 2.116956 3.089329 2.462519 1.088108 0.000000 2.495304 2.763046 3.479659 1.480398 2.159507 0.000000 3.587670 3.972653 4.471817 2.363730 2.559853 1.219989 0.000000 2.764138 2.480490 3.850442 2.345320 3.297129 1.332052 2.266635 0.000000 4.229769 3.827912 5.316021 3.751184 4.603458 2.458890 2.836248 1.472358 0.000000 5.000845 4.728301 6.053279 4.359142 5.053126 3.022639 3.026666 2.450076 1.518401 0.000000 5.142101 5.097440 6.153754 4.251648 4.734027 2.876316 2.461931 2.800458 2.177054 1.092688 0.000000 6.028157 5.667938 7.091236 5.427286 6.127725 4.061541 3.981496 3.387717 2.141358 1.096448 1.775864 0.000000 4.820971 4.504690 5.813388 4.343090 5.068918 3.247735 3.468684 2.651043 2.160307 1.096383 1.783426 1.773925 0.000000 4.692656 3.961503 5.726155 4.625383 5.622137 3.623339 4.261760 2.333813 1.517742 2.494854 3.460206 2.709767 2.742832 0.000000 5.781454 5.055374 6.820138 5.646904 6.606263 4.529343 4.984912 3.312497 2.151390 2.757037 3.752612 2.514151 3.124313 1.095583 0.000000 4.539836 3.725796 5.512164 4.650925 5.678726 3.847856 4.617854 2.571477 2.163458 3.453497 4.310461 3.727729 3.738892 1.095902 1.778078 0.000000 4.540100 3.726107 5.512421 4.651133 5.678917 3.848063 4.618046 2.571695 2.163461 2.724531 3.746365 3.030195 2.514264 1.095901 1.778083 1.780936 0.000000 5.000840 4.728276 6.053294 4.359131 5.053114 3.022509 3.026398 2.449983 1.518393 2.528553 2.765152 2.809547 3.474823 2.494857 2.756886 2.724680 3.453504 0.000000 4.821378 4.504936 5.813845 4.343588 5.069475 3.248024 3.468823 2.651184 2.160304 3.474846 3.762147 3.811096 4.299858 2.742548 3.123638 2.514096 3.738774 1.096382 0.000000 6.028274 5.668139 7.091379 5.427257 6.127611 4.061335 3.980979 3.387713 2.141382 2.809247 3.146943 2.645984 3.811028 2.710135 2.514359 3.030970 3.727943 1.096450 1.773942 0.000000 5.141564 5.096932 6.153213 4.251110 4.733485 2.875723 2.461236 2.800020 2.177009 2.765378 2.551941 3.147837 3.762110 3.460194 3.752661 3.746324 4.310430 1.092692 1.783436 1.775850 0.000000 C7H12O2 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 0 116.0737 AuxInfo=1/0/N:1,10,14,18,4,6,9,7,8/E:(2,3,4)/CRV:1.3,5.3,6.3,8.1/rA:21nC3HHC3HC3O1OCCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s6;s6;s8;s9;s10;s10;s10;s9;s14;s14;s14;s9;s18;s18;s18;/rC:2.8424,1.1777,0;2.1097,1.9805,.0002;3.8924,1.457,0;2.4729,-.1035,-.0001;3.2057,-.9079,-.0002;1.0712,-.58,0;.7947,-1.7682,0;.1856,.415,.0001;-1.2677,.1788,0;-1.6742,-.5573,-1.2644;-1.3026,-1.5848,-1.2761;-2.7687,-.5837,-1.3232;-1.3001,-.0301,-2.15;-1.8323,1.5876,.0001;-2.9272,1.5479,.0003;-1.5048,2.1361,.8906;-1.5051,2.1362,-.8903;-1.6741,-.5575,1.2642;-1.3006,-.0303,2.1499;-2.7687,-.5847,1.3228;-1.302,-1.5848,1.2759; 2.6339332 1.1411113 0.9670786 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 NBasis= 408 RedAO= T EigKep= 7.10D-06 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -424.071178501957 -424.075277486095 -0.004098984138 -424.075298698550 -0.000021212455 -424.075582569301 -0.000283870750 -424.075588536958 -0.000005967657 -424.075589443162 -0.000000906205 -424.075589497465 -0.000000054303 -424.075589503348 -0.000000005883 -424.075589504380 -0.000000001033 -424.075589504528 -0.000000000148 -424.075589504545 -0.000000000017 -424.075589505 11 4.222296257414e+02 -1.936297410515e+03 6.168731500318e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572475868 LenY= 1572286202 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. PT1015.700S 2025-01-22T17:27:16.000 -19.24989 -19.19532 -10.35831 -10.29823 -10.24376 -10.24283 -10.21210 -10.21009 -10.21007 -1.13776 -1.05088 -0.85324 -0.81223 -0.71792 -0.71783 -0.68090 -0.62395 -0.53679 -0.52344 -0.50204 -0.49238 -0.47391 -0.45566 -0.45317 -0.42962 -0.40782 -0.39919 -0.39258 -0.38038 -0.37110 -0.36647 -0.35043 -0.32093 -0.30393 -0.29406 -0.05411 0.00081 0.01674 0.02215 0.02608 0.03339 0.04058 0.04483 0.04897 0.05818 0.05978 0.07032 0.07144 0.07977 0.08859 0.09047 0.09130 0.10068 0.11004 0.11139 0.11502 0.12438 0.13104 0.13164 0.13685 0.14117 0.14444 0.15135 0.15384 0.15652 0.15664 0.16001 0.16235 0.16648 0.16883 0.17730 0.18582 0.18773 0.19404 0.19482 0.19557 0.20291 0.20566 0.21122 0.22048 0.23341 0.24271 0.24869 0.24938 0.26256 0.27125 0.27979 0.28917 0.30363 0.30655 0.31032 0.31337 0.31452 0.32750 0.32936 0.33523 0.33562 0.34589 0.35479 0.36139 0.37022 0.38696 0.39202 0.40280 0.41516 0.41916 0.42048 0.43385 0.43650 0.44007 0.45573 0.46491 0.46587 0.46951 0.47923 0.48380 0.49266 0.50309 0.51738 0.51903 0.53887 0.54444 0.55564 0.55659 0.56924 0.56934 0.57833 0.58236 0.58920 0.59386 0.59782 0.60195 0.60840 0.63144 0.64683 0.65185 0.65211 0.66661 0.69645 0.69978 0.70232 0.71754 0.72669 0.73953 0.74626 0.75080 0.76239 0.76910 0.77201 0.77626 0.78983 0.79784 0.80961 0.81657 0.83005 0.83755 0.85112 0.85356 0.86936 0.87965 0.88853 0.91338 0.91844 0.94310 0.95889 0.98332 0.99672 1.00823 1.01220 1.02650 1.03343 1.03761 1.05750 1.07800 1.07850 1.08559 1.09881 1.10937 1.11885 1.13504 1.15848 1.16727 1.17332 1.17972 1.18833 1.19387 1.21139 1.21376 1.21830 1.22210 1.22572 1.24695 1.25495 1.25618 1.27399 1.28707 1.29438 1.29710 1.32637 1.34553 1.35832 1.36332 1.36496 1.37810 1.39379 1.40238 1.41148 1.41394 1.41776 1.44245 1.44565 1.48100 1.48178 1.48551 1.49361 1.49459 1.51750 1.53098 1.53268 1.54240 1.56099 1.57532 1.58208 1.60211 1.62089 1.62814 1.64497 1.66805 1.68859 1.72698 1.73888 1.76534 1.78882 1.80227 1.82015 1.82675 1.84034 1.85781 1.86792 1.88729 1.93667 1.95106 1.97811 2.02163 2.06926 2.06939 2.07837 2.08601 2.09344 2.13610 2.17809 2.17823 2.19020 2.19864 2.22214 2.22445 2.23817 2.26452 2.34728 2.41153 2.41173 2.42238 2.50073 2.51317 2.52560 2.54389 2.64852 2.67847 2.73871 2.77974 2.94657 3.00516 3.06677 3.09459 3.16751 3.21921 3.22095 3.25944 3.26459 3.31018 3.34081 3.37071 3.37216 3.42646 3.43310 3.45022 3.46571 3.48759 3.49916 3.51341 3.51454 3.54837 3.56341 3.56717 3.57590 3.59073 3.60056 3.62091 3.68326 3.68950 3.71720 3.72151 3.74650 3.76563 3.84300 3.88436 3.92405 3.97531 3.98553 3.99216 4.03357 4.03420 4.06524 4.07806 4.16890 4.18599 4.19881 4.22007 4.23098 4.24892 4.26196 4.26658 4.28198 4.29661 4.30506 4.31911 4.33931 4.34547 4.35616 4.38295 4.38879 4.40686 4.41903 4.43040 4.44828 4.46445 4.49042 4.63704 4.66608 4.72696 4.79753 4.82943 4.83724 4.89926 4.89943 4.93022 4.94435 4.94971 5.27964 5.46829 5.53282 5.67959 5.87618 6.21603 7.04039 7.09305 7.13293 7.13454 7.15660 7.15738 7.17145 7.17222 7.18852 7.25444 7.27402 7.28143 7.30825 7.31708 7.34733 7.35692 7.37979 7.40894 7.41833 7.45387 7.46403 7.49041 7.58613 7.60362 7.62668 7.64902 7.69730 7.76454 7.77181 7.81227 7.83974 7.86745 7.92027 7.96457 8.07605 14.45260 14.47706 14.48046 14.48649 14.50942 14.54853 14.58777 14.70870 14.78608 14.85559 24.03836 24.11237 24.14397 24.26174 24.26555 24.38445 24.48283 50.33318 50.36108 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 C H H C H C O O C C H H H C H H H C H H H -0.425845 0.110939 0.123054 0.137057 0.115093 0.788191 -0.748406 -0.625909 -0.636517 -0.075644 0.151462 0.154422 0.129270 0.047806 0.138508 0.128497 0.128489 -0.075684 0.129239 0.154436 0.151542 -0.00000 -0.7304 3.1672 -0.0003 3.2504 -45.0175 -59.9814 -56.0008 3.3366 0.0003 0.0005 8.6490 -6.3148 -2.3342 3.3366 0.0003 0.0005 19.4961 14.7542 -0.0001 0.1248 7.0913 -0.0020 -4.0704 -0.7091 0.0004 0.0008 -1010.6038 -450.6020 -238.4316 19.0866 -0.0004 19.0142 0.0022 0.0015 0.0011 -252.8722 -249.6021 -111.6839 0.0022 0.0012 -4.9750 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON213 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-424.0755895 RMSD=4.412e-09 Dipole=-0.2873629,-1.2460837,0.000416 Quadrupole=6.4303084,-4.6948764,-1.735432,-2.4807452,0.0001054,0.0011707 PG=C01 [X(C7H12O2)] 0 2.84235707 -1.1777166004 0.0001655037 0 2.1095973747 -1.9805307152 0.0002349981 0 3.892299402 -1.4570044497 0.0002310146 0 2.472794513 0.1035148854 0.0000093138 0 3.2056266619 0.9078382865 -0.0001034308 0 1.0711570315 0.5799505013 -0.0001662993 0 0.794688277 1.7682007181 -0.0004706557 0 0.1855197231 -0.4150415223 0.0000298648 0 -1.2677547356 -0.1787538582 0.0001053075 0 -1.6741949839 0.5575543049 1.2643045186 0 -1.3026515942 1.5850717862 1.2757480053 0 -2.7687396493 0.5840592917 1.3231977447 0 -1.3000914405 0.0306300176 2.1499983611 0 -1.8323667938 -1.5875667651 0.0002896435 0 -2.9272324653 -1.5479192303 0.000131433 0 -1.5049166996 -2.1362919021 -0.8900356275 0 -1.5051536723 -2.1359680602 0.8909004083 0 -1.6742286764 0.5572516225 -1.2642487346 0 -1.3007163205 0.0297698403 -2.1498590631 0 -2.7687778561 0.5843997505 -1.3227862206 0 -1.3020921657 1.5845530985 -1.2761930851