Gaussian 16 GINC-BATMAN-NODE2 BREMOND E49 ES64L-G16RevC.01 29-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 24 24 51 51 246 (5D, 7F) def2SVP 66 66 C1[X(C10H10O4)] C1[X(C10H10O4)] RM06L def2SVP/W06 FOpt #P M06L/DEF2SVP/W06 EMPIRICALDISPERSION(gd3) SCRF(smd, solvent=TetraHydroFuran) OPT FREQ INT(ultrafine) SCF(tight) 184.1046 0 1 AuxInfo=1/0/N:4,21,11,13,9,12,8,10,1,18,2,19,3,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24C3O1OCHHHC3C3C3C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s10;s18;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g16 /home/bremond/src/gaussian/g16-C.01/g16/l1.exe "/tmp/65355.batman-master/Gau-73468.inp" -scrdir="/tmp/65355.batman-master/" nproc=16 mem=60000mb chk=E49.chk #P M06L/DEF2SVP/W06 EMPIRICALDISPERSION(gd3) SCRF(smd, solvent=TetraHy 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-53,75=-5,82=40,124=31/1,2,3 4//1 5/5=2,32=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-53,75=-5,82=40,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=20/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 E49 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 16 16 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 3 4 4 4 8 8 9 9 10 10 11 11 12 12 13 18 18 20 21 21 21 2 3 8 4 5 6 7 9 10 11 14 12 18 13 15 13 16 17 19 20 21 22 23 24 1.2158 1.354 1.54 1.4356 1.0928 1.0928 1.0898 1.4051 1.4051 1.3939 1.0856 1.3939 1.54 1.3958 1.0863 1.3958 1.0863 1.086 1.2158 1.354 1.4356 1.0928 1.0928 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 10 10 19 18 20 20 20 22 22 23 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 18 18 18 20 21 21 21 21 21 21 3 8 8 4 5 6 7 6 7 7 9 10 10 11 14 14 12 18 18 13 15 15 13 16 16 12 17 17 19 20 20 21 22 23 24 23 24 24 122.9193 124.561 112.5197 115.1297 110.6456 110.6456 105.6577 108.7126 110.585 110.585 120.9441 120.9441 118.1119 120.9574 119.3831 119.6595 120.9574 119.3831 119.6595 120.2599 119.6574 120.0828 120.2599 119.6574 120.0828 119.4536 120.2732 120.2732 124.561 112.5197 122.9193 115.1297 110.6456 110.6456 105.6577 108.7126 110.585 110.585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 8 2 2 3 3 1 1 1 1 1 10 10 1 1 9 9 8 8 14 14 8 8 18 18 8 8 12 12 9 9 15 15 10 10 16 16 10 19 18 18 18 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 18 18 20 20 20 3 3 8 8 8 8 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 13 13 13 13 20 20 21 21 21 4 4 9 10 9 10 5 6 7 11 14 11 14 12 18 12 18 13 15 13 15 13 16 13 16 19 20 19 20 12 17 12 17 11 17 11 17 21 21 22 23 24 0.0 180.0 15.9166 -164.0834 -164.0834 15.9166 -60.2764 60.2764 180.0 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 29.944 -150.056 -150.056 29.944 0.0 -180.0 180.0 0.0 0.0 180.0 -180.0 0.0 180.0 0.0 -60.2764 60.2764 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 260 A 246 A 420 260 895.3877607941 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 24083 LenC2= 6280 LenP2D= 16760. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 246 RedAO= T EigKep= 2.77D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Berny optimization. local minimum Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00823 0.01202 0.01222 0.01609 0.01733 0.02081 0.02104 0.02121 0.02145 0.02155 0.02171 0.02310 0.02382 0.03534 0.06505 0.06652 0.10070 0.10095 0.10501 0.10521 0.15329 0.15778 0.15906 0.15928 0.15994 0.16002 0.16016 0.16047 0.16076 0.16187 0.21866 0.22044 0.22915 0.23237 0.23894 0.24688 0.24932 0.25618 0.26321 0.28273 0.30358 0.32997 0.34221 0.34436 0.34494 0.34525 0.34569 0.34812 0.34911 0.35246 0.35267 0.35389 0.35596 0.39921 0.40285 0.42121 0.43688 0.45228 0.45927 0.47238 0.49869 0.52293 0.56129 0.96165 0.98890 -3.19239256e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.28320 2.52969 2.81921 2.68872 2.07498 2.07632 2.06746 2.63858 2.66206 2.63342 2.06444 2.64463 2.81013 2.63424 2.06402 2.63192 2.06233 2.06379 2.28903 2.53006 2.69202 2.07492 2.07509 2.06700 2.16900 2.17188 1.94050 2.01795 1.94276 1.92957 1.85999 1.89962 1.91615 1.91555 2.06092 2.13444 2.08767 2.10337 2.07789 2.10173 2.08322 2.09090 2.10415 2.09379 2.09081 2.09858 2.10439 2.07962 2.09882 2.09337 2.09839 2.09134 2.16965 1.95612 2.15675 2.01987 1.93639 1.93826 1.85796 1.89725 1.91637 1.91748 0.15095 -3.05274 0.88491 -2.27551 -2.19447 0.92830 -1.04145 1.07210 -3.13031 3.09206 -0.02858 -0.03123 3.13132 -3.08569 0.16173 0.03679 -2.99897 0.00626 -3.13264 3.12660 -0.01229 -0.01785 -3.13096 3.01710 -0.09602 0.46000 -2.71973 -2.57448 0.52898 0.01304 3.14092 -3.13126 -0.00337 -0.00710 -3.13504 3.10571 -0.02224 -3.08958 0.01421 -1.06035 1.05182 3.13852 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00006 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00008 -0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00005 0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00022 0.00022 -0.00042 -0.00029 -0.00043 -0.00029 -0.00000 0.00001 -0.00000 0.00004 0.00003 -0.00009 -0.00010 -0.00004 0.00001 0.00009 0.00015 0.00006 0.00001 0.00007 0.00002 -0.00007 0.00001 -0.00012 -0.00004 0.00011 0.00002 0.00016 0.00007 -0.00004 -0.00006 0.00001 -0.00001 0.00005 0.00007 -0.00004 -0.00001 0.00004 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00011 -0.00011 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00004 0.00004 -0.00002 0.00001 -0.00005 -0.00002 -0.00004 -0.00006 -0.00004 -0.00001 0.00001 0.00005 0.00008 0.00005 0.00002 -0.00000 -0.00004 0.00003 -0.00008 -0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00005 0.00003 0.00001 -0.00004 -0.00006 0.00000 0.00002 0.00002 0.00004 0.00006 0.00001 0.00008 0.00009 0.00008 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00005 0.00005 0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00007 -0.00006 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00008 -0.00008 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00023 0.00026 -0.00038 -0.00030 -0.00042 -0.00034 -0.00003 -0.00003 -0.00006 0.00000 0.00003 -0.00007 -0.00005 0.00003 0.00007 0.00012 0.00015 0.00002 0.00004 -0.00001 0.00002 -0.00010 -0.00004 -0.00013 -0.00006 0.00014 -0.00001 0.00017 0.00002 -0.00001 -0.00005 -0.00003 -0.00007 0.00005 0.00009 -0.00002 0.00002 0.00011 -0.00004 0.00009 0.00011 0.00010 2.28322 2.52971 2.81923 2.68874 2.07497 2.07631 2.06747 2.63858 2.66208 2.63341 2.06443 2.64465 2.81014 2.63424 2.06401 2.63191 2.06233 2.06379 2.28905 2.53008 2.69205 2.07491 2.07509 2.06699 2.16901 2.17183 1.94055 2.01800 1.94277 1.92958 1.85997 1.89960 1.91618 1.91553 2.06099 2.13438 2.08767 2.10337 2.07788 2.10174 2.08321 2.09099 2.10407 2.09379 2.09080 2.09860 2.10439 2.07963 2.09881 2.09338 2.09839 2.09133 2.16966 1.95608 2.15678 2.01988 1.93639 1.93825 1.85794 1.89728 1.91638 1.91749 0.15117 -3.05248 0.88453 -2.27581 -2.19489 0.92796 -1.04147 1.07207 -3.13036 3.09206 -0.02855 -0.03131 3.13127 -3.08566 0.16179 0.03691 -2.99882 0.00628 -3.13260 3.12660 -0.01227 -0.01795 -3.13100 3.01697 -0.09608 0.46013 -2.71974 -2.57431 0.52900 0.01303 3.14088 -3.13129 -0.00345 -0.00705 -3.13495 3.10569 -0.02221 -3.08947 0.01417 -1.06025 1.05193 3.13862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.000951 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.466058e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 3 4 4 4 8 8 9 9 10 10 11 11 12 12 13 18 18 20 21 21 21 2 3 8 4 5 6 7 9 10 11 14 12 18 13 15 13 16 17 19 20 21 22 23 24 1.2082 1.3387 1.4919 1.4228 1.098 1.0987 1.0941 1.3963 1.4087 1.3935 1.0925 1.3995 1.4871 1.394 1.0922 1.3928 1.0913 1.0921 1.2113 1.3388 1.4246 1.098 1.0981 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 10 10 19 18 20 20 20 22 22 23 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 18 18 18 20 21 21 21 21 21 21 3 8 8 4 5 6 7 6 7 7 9 10 10 11 14 14 12 18 18 13 15 15 13 16 16 12 17 17 19 20 20 21 22 23 24 23 24 24 124.2746 124.4396 111.1826 115.62 111.3118 110.5563 106.5696 108.84 109.7872 109.7528 118.0819 122.2947 119.6147 120.514 119.0545 120.4205 119.3594 119.8 120.5586 119.9651 119.7947 120.24 120.5726 119.1536 120.2535 119.9414 120.2288 119.8251 124.3116 112.0773 123.5728 115.7298 110.9471 111.0542 106.4534 108.7047 109.7999 109.8638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 8 2 2 3 3 1 1 1 1 1 10 10 1 1 9 9 8 8 14 14 8 8 18 18 8 8 12 12 9 9 15 15 10 10 16 16 10 19 18 18 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 18 18 20 20 3 3 8 8 8 8 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 13 13 13 13 20 20 21 21 4 4 9 10 9 10 5 6 7 11 14 11 14 12 18 12 18 13 15 13 15 13 16 13 16 19 20 19 20 12 17 12 17 11 17 11 17 21 21 22 23 8.6485 -174.909 50.7016 -130.3771 -125.7338 53.1875 -59.6706 61.427 -179.3533 177.1617 -1.6375 -1.7894 179.4114 -176.7972 9.2662 2.108 -171.8285 0.3585 -179.4871 179.1413 -0.7043 -1.0226 -179.391 172.8669 -5.5015 26.3558 -155.8291 -147.5069 30.3082 0.7471 179.9617 -179.408 -0.1934 -0.4066 -179.6244 177.9438 -1.274 -177.0201 0.814 -60.7533 60.2647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0012663264 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.1046 AuxInfo=1/0/N:4,21,11,13,9,12,8,10,1,18,2,19,3,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24C3O1OCHHHC3C3C3C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s10;s18;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.215753 0.000000 1.353973 2.258420 0.000000 2.354847 2.639170 1.435650 0.000000 2.654392 2.631331 2.088425 1.092764 0.000000 2.654392 2.631331 2.088425 1.092764 1.776084 0.000000 3.238582 3.700655 2.023191 1.089807 1.794226 1.794226 0.000000 1.540000 2.444147 2.408744 3.732469 4.085144 4.085144 4.430827 0.000000 2.563446 2.974809 3.694596 4.899309 5.062567 5.177213 5.702670 1.405109 0.000000 2.563446 3.672972 2.802154 4.231099 4.792607 4.668526 4.636578 1.405109 2.410239 0.000000 3.849944 4.361455 4.831900 6.139911 6.360953 6.452596 6.848522 2.435585 1.393852 2.784535 0.000000 3.849944 4.864645 4.189001 5.621017 6.148212 6.051962 5.989717 2.435585 2.784535 1.393852 2.410886 0.000000 4.360008 5.147981 5.036356 6.448476 6.829418 6.829418 6.976490 2.820008 2.419053 2.419053 1.395784 1.395784 0.000000 2.755235 2.704069 4.047430 5.031106 5.015323 5.219793 5.957414 2.156295 1.085571 3.396243 2.149142 3.870090 3.399718 0.000000 4.712454 5.032947 5.793164 7.040725 7.171176 7.315717 7.808185 3.415024 2.149706 3.870798 1.086281 3.397739 2.155975 2.468546 0.000000 4.712454 5.797329 4.818613 6.220091 6.832298 6.677300 6.427052 3.415024 3.870798 2.149706 3.397739 1.086281 2.155975 4.956361 4.299093 0.000000 5.446009 6.216834 6.094306 7.514887 7.900491 7.900491 8.006028 3.906009 3.403966 3.403966 2.157761 2.157761 1.086000 4.296569 2.487762 2.487762 0.000000 2.952651 4.142781 2.447345 3.699278 4.476550 4.190716 3.764698 2.543487 3.825038 1.540000 4.324515 2.537483 3.827087 4.696901 5.410787 2.722119 4.694426 0.000000 2.788138 3.841873 1.960520 2.897233 3.849289 3.235292 2.878836 2.982975 4.364800 2.444147 5.116173 3.618576 4.822075 5.062068 6.184483 3.862841 5.746499 1.215753 0.000000 4.198461 5.409245 3.578552 4.724332 5.453732 5.332621 4.556922 3.642614 4.776987 2.408744 4.998135 2.821210 4.193191 5.731302 6.056761 2.516047 4.846256 1.353973 2.258420 0.000000 5.083050 6.247422 4.152548 4.969940 5.775537 5.560645 4.494516 4.849133 6.090224 3.732469 6.410569 4.234344 5.617381 6.986590 7.477584 3.821665 6.236464 2.354847 2.639170 1.435650 0.000000 4.908361 6.009326 3.785075 4.362807 5.103725 5.047735 3.729742 4.970997 6.283935 4.085144 6.793766 4.832151 6.175694 7.074026 7.865084 4.603548 6.895830 2.654392 2.631331 2.088425 1.092764 0.000000 5.351201 6.458934 4.434978 5.156136 6.088559 5.551346 4.673507 5.184755 6.450073 4.085144 6.791452 4.604572 5.997138 7.335753 7.863146 4.169968 6.611042 2.654392 2.631331 2.088425 1.092764 1.776084 0.000000 6.018055 7.205833 5.133480 5.970717 6.712007 6.616144 5.459687 5.639764 6.783625 4.430827 6.937857 4.662770 6.002217 7.728504 7.967952 4.052810 6.472523 3.238582 3.700655 2.023191 1.089807 1.794226 1.794226 0.000000 C10H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.1046 AuxInfo=1/0/N:4,21,11,13,9,12,8,10,1,18,2,19,3,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24C3O1OCHHHC3C3C3C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s10;s18;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8282969 0.7181337 0.3953634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.1046 AuxInfo=1/0/N:4,21,11,13,9,12,8,10,1,18,2,19,3,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24C3O1OCHHHC3C3C3C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s10;s18;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.208219 0.000000 1.338652 2.252438 0.000000 2.337414 2.655105 1.422807 0.000000 2.649487 2.605845 2.089418 1.098034 0.000000 2.650916 2.720522 2.080730 1.098739 1.786644 0.000000 3.231221 3.719303 2.027110 1.094054 1.793317 1.793515 0.000000 1.491864 2.392532 2.336858 3.653886 4.052795 3.993342 4.361085 0.000000 2.477169 2.996367 3.435626 4.684096 4.826204 5.125479 5.421927 1.396274 0.000000 2.540818 3.538389 2.939027 4.275427 4.942431 4.494450 4.777257 1.408704 2.424461 0.000000 3.768901 4.354715 4.602631 5.938910 6.157374 6.382191 6.583191 2.422290 1.393548 2.800338 0.000000 3.809571 4.743134 4.244406 5.623460 6.248473 5.891127 6.064760 2.424075 2.785206 1.399479 2.412667 0.000000 4.289031 5.073459 4.926999 6.332227 6.765754 6.704339 6.855675 2.798773 2.413645 2.425090 1.393979 1.392751 0.000000 2.653983 2.806373 3.678384 4.720516 4.610268 5.206391 5.533428 2.150487 1.092453 3.410372 2.162666 3.877614 3.406786 0.000000 4.632148 5.068405 5.506394 6.791987 6.884737 7.277456 7.455607 3.409231 2.155821 3.892549 1.092231 3.404373 2.160955 2.489460 0.000000 4.690180 5.652678 4.969848 6.297335 7.032804 6.495607 6.630026 3.410254 3.876281 2.153516 3.403629 1.091341 2.159254 4.968696 4.308671 0.000000 5.380973 6.148764 5.988064 7.400861 7.840470 7.778486 7.883521 3.890879 3.405154 3.412217 2.160737 2.155331 1.092111 4.311992 2.493883 2.485857 0.000000 2.952143 3.900958 2.949701 4.001298 4.902134 3.971040 4.357134 2.505578 3.780520 1.487056 4.281490 2.507195 3.785099 4.650667 5.372861 2.709129 4.658561 0.000000 2.806151 3.494998 2.803079 3.494062 4.420826 3.162580 3.947894 2.922347 4.276742 2.389421 5.031103 3.576261 4.750801 4.963520 6.098510 3.844672 5.681648 1.211305 0.000000 4.188992 5.206369 3.954489 4.956409 5.931117 4.973469 5.068605 3.610954 4.756766 2.345307 4.979027 2.776627 4.161717 5.715486 6.048147 2.466669 4.818282 1.338848 2.247982 0.000000 5.106133 6.019113 4.702762 5.393142 6.456615 5.213803 5.359293 4.817337 6.059870 3.661860 6.371469 4.167478 5.559355 6.963130 7.447374 3.739064 6.174886 2.340485 2.641443 1.424556 0.000000 4.974067 5.858421 4.335790 4.785488 5.879310 4.587853 4.603285 4.985445 6.313577 4.045629 6.816717 4.802472 6.168456 7.113301 7.903857 4.549138 6.885819 2.655124 2.644686 2.086472 1.098002 0.000000 5.381564 6.138037 5.170718 5.784702 6.826936 5.414938 5.886809 5.130857 6.367568 4.013602 6.692571 4.523390 5.895107 7.253191 7.760647 4.089703 6.500942 2.653321 2.649222 2.087849 1.098092 1.784582 0.000000 6.042191 7.017098 5.584889 6.312079 7.377509 6.211100 6.170865 5.622266 6.778836 4.370337 6.925047 4.603406 5.962701 7.735172 7.968047 3.964089 6.426844 3.232264 3.707969 2.026931 1.093809 1.793231 1.794006 0.000000 C10H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.1046 AuxInfo=1/0/N:4,21,11,13,9,12,8,10,1,18,2,19,3,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24C3O1OCHHHC3C3C3C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s10;s18;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7640137 0.7371207 0.4082170 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= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 871.8402397808 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012272571 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 878.3348425727 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012230166 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 883.7955629583 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012560637 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 890.3375816875 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012963617 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 891.9412028417 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012866750 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 891.6295449155 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012804659 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 891.9413144585 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012650999 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 890.3347538072 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012659589 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 890.7652107194 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012598706 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 890.9745167891 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012618432 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 891.2154905803 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012627605 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 890.8933465052 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012607017 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 891.1022530678 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012617348 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 891.1656422648 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012621958 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 891.2843261687 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012635313 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 891.2498085570 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012632143 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 24083 LenC2= 6281 LenP2D= 16710. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 246 RedAO= T EigKep= 2.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -687.104833892298 -687.194583763064 -0.089749870766 -687.316214987366 -0.121631224301 -687.028960827857 0.287254159509 -687.353966246139 -0.325005418282 -687.376987034669 -0.023020788531 -687.377614279630 -0.000627244961 -687.377631764460 -0.000017484830 -687.377637517353 -0.000005752893 -687.377637773653 -0.000000256300 -687.377637801723 -0.000000028070 -687.377637805357 -0.000000003634 -687.377637805662 -0.000000000305 -687.377637805693 -0.000000000031 -687.377637806 14 6.815651799746e+02 -3.396017431784e+03 1.131692044210e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864176998 LenY= 7864108957 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 7.87656982e-02 -1.30785916e+00 -4.87335771e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 8 8 6 1 1 1 6 6 6 6 6 6 1 1 1 1 6 8 8 6 1 1 1 0.004024646 -0.005458290 -0.002569137 -0.000999886 -0.002466995 -0.010280210 0.058455995 0.072904175 0.039761891 0.000816243 0.003256121 -0.013908315 0.002967616 0.000812238 0.002887529 -0.003041965 0.000762363 0.001666638 -0.000321122 -0.002953307 0.001226774 -0.001055452 -0.001213323 0.018667034 -0.002866429 -0.005090156 0.005333033 -0.004800658 -0.030859740 0.016044589 -0.001223462 -0.004854635 0.002499476 0.002687655 0.005716807 -0.003129433 -0.000819472 -0.000227501 0.007650978 0.001096932 0.003368838 0.003949372 0.001179906 0.003505236 -0.001698217 -0.000863225 -0.003302860 -0.001012998 -0.000149636 -0.000276374 -0.004216848 -0.017322088 0.001572818 0.001976430 -0.041812023 -0.046102877 -0.064368496 0.003182335 0.004823303 0.002969240 0.001978871 0.010823143 -0.005912333 0.001902228 -0.001076816 0.002681720 -0.003502983 -0.000829723 0.000532388 0.000485974 -0.002832446 -0.000751104 0.072904175 0.017135739 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) Closed 1 1 1 -687.431545223970 -687.431551533926 -0.000006309955 -687.431551536542 -0.000000002616 -687.431551544930 -0.000000008388 -687.431551559255 -0.000000014325 -687.431551559379 -0.000000000124 -687.431551559431 -0.000000000051 -687.431551559 7 6.815286737423e+02 -3.387402213974e+03 1.127198010730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864176998 LenY= 7864108957 Requested convergence on RMS density matrix=1.00D-08 within 128 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 /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) PT7528.800S 2021-04-29T20:23:33.000+02:00 1.50680223e-01 -1.18122353e+00 -1.01673885e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -687.4315516 9.457E-9 9.798E-6 -7.8236642,3.9864973,3.8371669,4.5452141,3.9530747,-4.4328537 C01 [X(C10H10O4)] 0.860677 -0.9153433 -0.934416 -0.000000702 -0.000013390 -0.000008635 0.000002857 0.000018366 -0.000008011 0.000014614 -0.000000030 0.000003974 0.000006434 0.000008323 0.000007176 0.000002976 0.000003998 -0.000004499 0.000006429 0.000010544 0.000003999 0.000004397 0.000004759 -0.000002421 0.000012407 0.000031790 -0.000011830 -0.000002314 -0.000001971 -0.000019273 -0.000014540 -0.000002658 0.000013630 -0.000000804 -0.000006742 -0.000005850 0.000002753 -0.000013986 -0.000006396 -0.000003900 -0.000012369 -0.000001607 0.000002142 -0.000002259 -0.000009833 0.000001590 -0.000008395 -0.000007715 -0.000004079 -0.000006850 0.000003346 -0.000008197 -0.000011894 -0.000003796 0.000017196 -0.000001986 -0.000002733 -0.000016290 0.000009420 0.000023484 -0.000001851 0.000004262 -0.000011135 -0.000009381 -0.000016969 0.000018709 -0.000003273 0.000003859 0.000006606 -0.000002235 0.000002729 0.000009605 -0.000006230 0.000001451 0.000013203 184.1046 AuxInfo=1/0/N:4,21,11,13,9,12,8,10,1,18,2,19,3,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24C3O1OCHHHC3C3C3C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s10;s18;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BATMAN-NODE2 BREMOND E49 ES64L-G16RevC.01 66 C1[X(C10H10O4)] RM06L def2SVP/W06 Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2SVP/W06 Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.1046 AuxInfo=1/0/N:4,21,11,13,9,12,8,10,1,18,2,19,3,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24C3O1OCHHHC3C3C3C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s10;s18;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; E49 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 16 16 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 0 0 0 1 1 1 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l101.exe) Structure from the checkpoint file: "E49.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 3 4 4 4 8 8 9 9 10 10 11 11 12 12 13 18 18 20 21 21 21 2 3 8 4 5 6 7 9 10 11 14 12 18 13 15 13 16 17 19 20 21 22 23 24 1.2082 1.3387 1.4919 1.4228 1.098 1.0987 1.0941 1.3963 1.4087 1.3935 1.0925 1.3995 1.4871 1.394 1.0922 1.3928 1.0913 1.0921 1.2113 1.3388 1.4246 1.098 1.0981 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 10 10 19 18 20 20 20 22 22 23 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 18 18 18 20 21 21 21 21 21 21 3 8 8 4 5 6 7 6 7 7 9 10 10 11 14 14 12 18 18 13 15 15 13 16 16 12 17 17 19 20 20 21 22 23 24 23 24 24 124.2746 124.4396 111.1826 115.62 111.3118 110.5563 106.5696 108.84 109.7872 109.7528 118.0819 122.2947 119.6147 120.514 119.0545 120.4205 119.3594 119.8 120.5586 119.9651 119.7947 120.24 120.5726 119.1536 120.2535 119.9414 120.2288 119.8251 124.3116 112.0773 123.5728 115.7298 110.9471 111.0542 106.4534 108.7047 109.7999 109.8638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 8 2 2 3 3 1 1 1 1 1 10 10 1 1 9 9 8 8 14 14 8 8 18 18 8 8 12 12 9 9 15 15 10 10 16 16 10 19 18 18 18 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 18 18 20 20 20 3 3 8 8 8 8 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 13 13 13 13 20 20 21 21 21 4 4 9 10 9 10 5 6 7 11 14 11 14 12 18 12 18 13 15 13 15 13 16 13 16 19 20 19 20 12 17 12 17 11 17 11 17 21 21 22 23 24 8.6485 -174.909 50.7016 -130.3771 -125.7338 53.1875 -59.6706 61.427 -179.3533 177.1617 -1.6375 -1.7894 179.4114 -176.7972 9.2662 2.108 -171.8285 0.3585 -179.4871 179.1413 -0.7043 -1.0226 -179.391 172.8669 -5.5015 26.3558 -155.8291 -147.5069 30.3082 0.7471 179.9617 -179.408 -0.1934 -0.4066 -179.6244 177.9438 -1.274 -177.0201 0.814 -60.7533 60.2647 179.8241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00160 0.00241 0.00328 0.00837 0.01691 0.01768 0.01962 0.02117 0.02238 0.02267 0.02281 0.02533 0.02750 0.02846 0.03626 0.06498 0.07180 0.07660 0.07806 0.07949 0.07972 0.10597 0.11262 0.11932 0.12069 0.12426 0.12514 0.16844 0.18207 0.18236 0.18460 0.18549 0.18579 0.18739 0.19108 0.19716 0.21034 0.24710 0.24837 0.24947 0.25624 0.26219 0.33230 0.34050 0.34218 0.34638 0.34682 0.35199 0.35565 0.35690 0.35804 0.35970 0.36159 0.36187 0.37315 0.38010 0.38665 0.43503 0.44980 0.48339 0.48441 0.48808 0.49214 0.52138 0.88920 0.90711 Angle between quadratic step and forces= 75.17 degrees. 1 2 0.00068597 0.00000028 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.28320 2.52969 2.81921 2.68872 2.07498 2.07632 2.06746 2.63858 2.66206 2.63342 2.06444 2.64463 2.81013 2.63424 2.06402 2.63192 2.06233 2.06379 2.28903 2.53006 2.69202 2.07492 2.07509 2.06700 2.16900 2.17188 1.94050 2.01795 1.94276 1.92957 1.85999 1.89962 1.91615 1.91555 2.06092 2.13444 2.08767 2.10337 2.07789 2.10173 2.08322 2.09090 2.10415 2.09379 2.09081 2.09858 2.10439 2.07962 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0.00006 0.00011 -0.00001 0.00004 0.00011 -0.00006 0.00058 0.00060 0.00056 0.00002 0.00003 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00005 0.00005 0.00003 -0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00013 -0.00013 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00014 -0.00014 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00000 -0.00003 -0.00003 0.00004 0.00003 -0.00001 0.00044 0.00054 -0.00072 -0.00059 -0.00082 -0.00069 -0.00013 -0.00014 -0.00018 0.00005 0.00007 -0.00008 -0.00006 0.00000 0.00007 0.00014 0.00021 0.00001 0.00003 -0.00001 0.00001 -0.00013 -0.00006 -0.00019 -0.00011 0.00051 0.00034 0.00058 0.00040 0.00000 -0.00005 -0.00002 -0.00007 0.00006 0.00011 -0.00001 0.00004 0.00011 -0.00006 0.00058 0.00060 0.00056 2.28322 2.52972 2.81921 2.68873 2.07497 2.07631 2.06747 2.63857 2.66209 2.63341 2.06443 2.64464 2.81015 2.63424 2.06401 2.63191 2.06233 2.06379 2.28905 2.53007 2.69207 2.07491 2.07509 2.06699 2.16901 2.17183 1.94055 2.01800 1.94279 1.92957 1.85997 1.89959 1.91619 1.91553 2.06105 2.13431 2.08767 2.10337 2.07787 2.10176 2.08321 2.09104 2.10401 2.09379 2.09079 2.09860 2.10438 2.07963 2.09882 2.09338 2.09839 2.09133 2.16967 1.95605 2.15679 2.01988 1.93639 1.93823 1.85794 1.89729 1.91640 1.91748 0.15138 -3.05220 0.88419 -2.27610 -2.19529 0.92761 -1.04158 1.07196 -3.13049 3.09211 -0.02851 -0.03131 3.13126 -3.08569 0.16180 0.03693 -2.99877 0.00626 -3.13261 3.12659 -0.01228 -0.01798 -3.13102 3.01691 -0.09613 0.46051 -2.71939 -2.57390 0.52938 0.01304 3.14088 -3.13128 -0.00345 -0.00703 -3.13492 3.10570 -0.02219 -3.08947 0.01414 -1.05977 1.05242 3.13908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.002460 0.000686 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.001982e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 51 51 891.2498085570 24 24 24 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0012632143 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.208219 0.000000 1.338652 2.252438 0.000000 2.337414 2.655105 1.422807 0.000000 2.649487 2.605845 2.089418 1.098034 0.000000 2.650916 2.720522 2.080730 1.098739 1.786644 0.000000 3.231221 3.719303 2.027110 1.094054 1.793317 1.793515 0.000000 1.491864 2.392532 2.336858 3.653886 4.052795 3.993342 4.361085 0.000000 2.477169 2.996367 3.435626 4.684096 4.826204 5.125479 5.421927 1.396274 0.000000 2.540818 3.538389 2.939027 4.275427 4.942431 4.494450 4.777257 1.408704 2.424461 0.000000 3.768901 4.354715 4.602631 5.938910 6.157374 6.382191 6.583191 2.422290 1.393548 2.800338 0.000000 3.809571 4.743134 4.244406 5.623460 6.248473 5.891127 6.064760 2.424075 2.785206 1.399479 2.412667 0.000000 4.289031 5.073459 4.926999 6.332227 6.765754 6.704339 6.855675 2.798773 2.413645 2.425090 1.393979 1.392751 0.000000 2.653983 2.806373 3.678384 4.720516 4.610268 5.206391 5.533428 2.150487 1.092453 3.410372 2.162666 3.877614 3.406786 0.000000 4.632148 5.068405 5.506394 6.791987 6.884737 7.277456 7.455607 3.409231 2.155821 3.892549 1.092231 3.404373 2.160955 2.489460 0.000000 4.690180 5.652678 4.969848 6.297335 7.032804 6.495607 6.630026 3.410254 3.876281 2.153516 3.403629 1.091341 2.159254 4.968696 4.308671 0.000000 5.380973 6.148764 5.988064 7.400861 7.840470 7.778486 7.883521 3.890879 3.405154 3.412217 2.160737 2.155331 1.092111 4.311992 2.493883 2.485857 0.000000 2.952143 3.900958 2.949701 4.001298 4.902134 3.971040 4.357134 2.505578 3.780520 1.487056 4.281490 2.507195 3.785099 4.650667 5.372861 2.709129 4.658561 0.000000 2.806151 3.494998 2.803079 3.494062 4.420826 3.162580 3.947894 2.922347 4.276742 2.389421 5.031103 3.576261 4.750801 4.963520 6.098510 3.844672 5.681648 1.211305 0.000000 4.188992 5.206369 3.954489 4.956409 5.931117 4.973469 5.068605 3.610954 4.756766 2.345307 4.979027 2.776627 4.161717 5.715486 6.048147 2.466669 4.818282 1.338848 2.247982 0.000000 5.106133 6.019113 4.702762 5.393142 6.456615 5.213803 5.359293 4.817337 6.059870 3.661860 6.371469 4.167478 5.559355 6.963130 7.447374 3.739064 6.174886 2.340485 2.641443 1.424556 0.000000 4.974067 5.858421 4.335790 4.785488 5.879310 4.587853 4.603285 4.985445 6.313577 4.045629 6.816717 4.802472 6.168456 7.113301 7.903857 4.549138 6.885819 2.655124 2.644686 2.086472 1.098002 0.000000 5.381564 6.138037 5.170718 5.784702 6.826936 5.414938 5.886809 5.130857 6.367568 4.013602 6.692571 4.523390 5.895107 7.253191 7.760647 4.089703 6.500942 2.653321 2.649222 2.087849 1.098092 1.784582 0.000000 6.042191 7.017098 5.584889 6.312079 7.377509 6.211100 6.170865 5.622266 6.778836 4.370337 6.925047 4.603406 5.962701 7.735172 7.968047 3.964089 6.426844 3.232264 3.707969 2.026931 1.093809 1.793231 1.794006 0.000000 C10H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.1046 AuxInfo=1/0/N:4,21,11,13,9,12,8,10,1,18,2,19,3,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:24C3O1OCHHHC3C3C3C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s3;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s9;s11;s12;s13;s10;s18;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7640137 0.7371207 0.4082170 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 24083 LenC2= 6281 LenP2D= 16710. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 246 RedAO= T EigKep= 2.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 259 259 259 259 259 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -687.431551559425 -687.431551559 1 6.815286746301e+02 -3.387402219783e+03 1.127198015651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864176998 LenY= 7864108957 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. Density fitting will be used, IDenFit= 2 NucTyp= 0. 7244 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7864320000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 880000000 NMat= 75 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.33D-14 1.33D-09 XBig12= 2.24D+02 6.94D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.33D-14 1.33D-09 XBig12= 5.38D+01 1.26D+00. 72 vectors produced by pass 2 Test12= 1.33D-14 1.33D-09 XBig12= 3.19D-01 5.14D-02. 72 vectors produced by pass 3 Test12= 1.33D-14 1.33D-09 XBig12= 1.54D-03 2.66D-03. 72 vectors produced by pass 4 Test12= 1.33D-14 1.33D-09 XBig12= 2.85D-06 1.28D-04. 52 vectors produced by pass 5 Test12= 1.33D-14 1.33D-09 XBig12= 2.71D-09 3.47D-06. 7 vectors produced by pass 6 Test12= 1.33D-14 1.33D-09 XBig12= 2.07D-12 1.11D-07. 2 vectors produced by pass 7 Test12= 1.33D-14 1.33D-09 XBig12= 1.46D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 421 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.428 5.950 170.516 1.472 9.932 84.437 247.870 6.767 240.312 4.182 30.368 125.291 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) PT2596S 2021-04-29T20:26:16.000+02:00 1.50683803e-01 -1.18122783e+00 -1.01673892e+00 1.88427502e+02 5.95042674e+00 1.70516132e+02 1.47237438e+00 9.93165045e+00 8.44374963e+01 -9.5271 -4.8347 -0.0010 -0.0008 0.0004 6.1170 29.1862 76.4114 85.7273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3649 76.3945 85.7257 96.1511 120.3520 142.8753 152.6452 163.1979 218.4417 254.5728 288.8643 309.4803 336.7635 370.9661 402.4748 424.4440 544.8269 567.5938 662.7567 707.1877 720.8685 747.1308 803.0371 817.9373 843.5875 860.4524 906.6079 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