Gaussian 16 GINC-BATMAN-NODE1 BREMOND E12 ES64L-G16RevC.01 29-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 15 15 28 28 138 (5D, 7F) def2SVP 39 39 C1[X(C4H8O3)] C1[X(C4H8O3)] RM06L def2SVP/W06 FOpt #P M06L/DEF2SVP/W06 EMPIRICALDISPERSION(gd3) SCRF(smd, solvent=TetraHydroFuran) OPT FREQ INT(ultrafine) SCF(tight) 96.041 0 1 AuxInfo=1/0/N:10,4,8,2,14,3,1/CRV:4.3,6.1/rA:15OC3O1CHHHCHCHHHOH/rB:s1;s2;s2;s4;s4;s4;s1;s8;s8;s10;s10;s10;s8;s14;/rC:;;;;;;;;;;;;;;; g16 /home/bremond/src/gaussian/g16-C.01/g16/l1.exe "/tmp/65318.batman-master/Gau-178512.inp" -scrdir="/tmp/65318.batman-master/" nproc=16 mem=60000mb chk=E12.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 E12 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 16 12 1 1 1 12 1 12 1 1 1 16 1 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 1 1 1 0 1 0 1 1 1 0 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 (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 1 1 2 2 4 4 4 8 8 8 10 10 10 14 2 8 3 4 5 6 7 9 10 14 11 12 13 15 1.3707 1.44 1.2059 1.5087 1.0939 1.0938 1.0892 1.096 1.54 1.44 1.096 1.096 1.08 0.9661 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 2 1 1 3 2 2 2 5 5 6 1 1 1 9 9 10 8 8 8 11 11 12 8 1 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 14 8 3 4 4 5 6 7 6 7 7 9 10 14 10 14 14 11 12 13 12 13 13 15 121.4709 124.6663 109.4178 125.9159 110.0016 110.0645 109.3278 107.3175 110.0681 110.0413 111.3513 111.3513 111.5405 107.5274 107.0849 107.7672 111.3513 111.3513 106.2704 107.5274 110.1834 110.1834 108.9987 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 8 8 2 2 2 1 1 1 3 3 3 1 1 1 9 9 9 14 14 14 1 9 10 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 8 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 14 14 14 3 4 9 10 14 5 6 7 5 6 7 11 12 13 11 12 13 11 12 13 15 15 15 64.2144 -115.8879 50.6868 170.6867 -68.8794 58.7619 -59.2848 179.7354 -121.3419 120.6114 -0.3684 -49.6565 70.3435 -169.6565 72.5797 -167.4203 -47.4203 -172.2872 -52.2872 67.7128 29.8328 -92.2277 152.3472 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 145 A 138 A 231 145 319.7444173343 15 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= 2211 NPrTT= 7865 LenC2= 2191 LenP2D= 6319. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 138 RedAO= T EigKep= 3.26D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Berny optimization. local minimum Step number 9 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00647 0.00941 0.01202 0.03165 0.04666 0.05486 0.05618 0.05777 0.06977 0.07207 0.07233 0.09836 0.13672 0.15890 0.16004 0.16035 0.16040 0.16474 0.17351 0.20054 0.20712 0.25070 0.25848 0.30392 0.31940 0.33420 0.34137 0.34143 0.34168 0.34387 0.34447 0.34910 0.36077 0.37348 0.45733 0.51711 0.54375 0.99721 -2.57567280e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.52937 2.76934 2.29721 2.81583 2.07534 2.07449 2.06716 2.09174 2.82621 2.59624 2.07141 2.07503 2.07233 1.83351 2.01211 2.14519 1.95145 2.18654 1.92078 1.92442 1.93075 1.86092 1.91086 1.91483 1.83715 1.85799 1.93794 1.95498 1.94848 1.92370 1.93517 1.92197 1.91799 1.89895 1.89566 1.89334 1.84506 0.04437 -3.09541 1.01164 3.08958 -1.09955 1.07758 -0.97049 -3.09175 -2.06215 2.17296 0.05171 -0.98929 1.11332 -3.08518 1.00994 3.11254 -1.08595 -3.09255 -0.98994 1.09475 1.21359 -0.83067 -3.01508 0.00005 -0.00009 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00005 0.00006 0.00016 0.00000 0.00000 -0.00004 -0.00005 -0.00003 0.00002 -0.00005 0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00008 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00008 -0.00015 -0.00001 -0.00012 0.00002 0.00003 0.00001 0.00017 0.00012 -0.00003 0.00000 0.00000 0.00011 0.00004 -0.00005 -0.00013 0.00014 0.00001 -0.00010 -0.00004 -0.00001 0.00014 0.00002 0.00000 -0.00010 0.00003 0.00007 0.00007 -0.00019 0.00013 0.00012 -0.00012 0.00011 -0.00001 -0.00007 -0.00004 0.00018 0.00063 0.00021 -0.00077 -0.00073 -0.00052 0.00017 0.00009 0.00012 -0.00026 -0.00034 -0.00031 0.00042 0.00042 0.00036 0.00036 0.00035 0.00030 0.00025 0.00025 0.00020 -0.00019 0.00002 -0.00002 0.00005 -0.00018 -0.00003 0.00030 -0.00008 -0.00007 -0.00004 -0.00032 -0.00001 0.00037 -0.00001 0.00001 -0.00022 -0.00015 -0.00008 0.00024 -0.00033 0.00009 0.00011 0.00005 -0.00020 0.00011 -0.00003 -0.00002 0.00026 0.00014 -0.00027 -0.00009 0.00019 -0.00021 -0.00004 0.00010 -0.00030 -0.00009 0.00022 0.00012 0.00013 0.00016 0.00005 -0.00023 -0.00015 -0.00047 -0.00021 -0.00044 -0.00031 -0.00032 -0.00055 -0.00042 -0.00029 -0.00036 -0.00034 0.00005 -0.00002 0.00000 0.00007 0.00000 0.00002 0.00018 -0.00009 0.00005 0.00013 -0.00032 -0.00004 0.00018 -0.00005 -0.00005 -0.00003 -0.00015 0.00011 0.00034 -0.00001 0.00001 -0.00011 -0.00011 -0.00014 0.00010 -0.00020 0.00009 0.00001 0.00000 -0.00021 0.00025 -0.00001 -0.00002 0.00016 0.00017 -0.00021 -0.00003 -0.00000 -0.00008 0.00008 -0.00002 -0.00019 -0.00009 0.00014 0.00008 0.00031 0.00079 0.00026 -0.00101 -0.00088 -0.00099 -0.00004 -0.00035 -0.00018 -0.00058 -0.00089 -0.00073 0.00013 0.00006 0.00003 0.00041 0.00034 0.00030 0.00032 0.00025 0.00022 -0.00001 -0.00007 0.00003 2.52949 2.76901 2.29717 2.81600 2.07528 2.07444 2.06713 2.09159 2.82632 2.59658 2.07141 2.07504 2.07222 1.83340 2.01198 2.14530 1.95126 2.18663 1.92078 1.92443 1.93054 1.86117 1.91085 1.91481 1.83731 1.85816 1.93774 1.95495 1.94848 1.92362 1.93525 1.92196 1.91779 1.89886 1.89580 1.89342 1.84536 0.04516 -3.09515 1.01063 3.08869 -1.10054 1.07754 -0.97084 -3.09193 -2.06273 2.17207 0.05098 -0.98916 1.11338 -3.08515 1.01035 3.11288 -1.08565 -3.09222 -0.98969 1.09497 1.21358 -0.83075 -3.01506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000034 0.001580 0.000529 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.280830e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 4 4 4 8 8 8 10 10 10 14 2 8 3 4 5 6 7 9 10 14 11 12 13 15 1.3385 1.4655 1.2156 1.4901 1.0982 1.0978 1.0939 1.1069 1.4956 1.3739 1.0961 1.0981 1.0966 0.9703 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 2 1 1 3 2 2 2 5 5 6 1 1 1 9 9 10 8 8 8 11 11 12 8 1 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 14 8 3 4 4 5 6 7 6 7 7 9 10 14 10 14 14 11 12 13 12 13 13 15 115.2857 122.9105 111.8099 125.2795 110.0524 110.2613 110.6238 106.623 109.4844 109.7117 105.261 106.455 111.036 112.0121 111.6398 110.2199 110.8771 110.1209 109.8925 108.8019 108.6133 108.4804 105.7141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 8 8 2 2 2 1 1 1 3 3 3 1 1 1 9 9 9 14 14 14 1 9 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 8 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 14 14 3 4 9 10 14 5 6 7 5 6 7 11 12 13 11 12 13 11 12 13 15 15 2.5421 -177.354 57.9627 177.0197 -62.9996 61.7406 -55.6051 -177.1442 -118.1525 124.5017 2.9626 -56.6822 63.7884 -176.7678 57.8651 178.3357 -62.2205 -177.1898 -56.7193 62.7246 69.5335 -47.594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0003845609 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 96.041 AuxInfo=1/0/N:10,4,8,2,14,3,1/CRV:4.3,6.1/rA:15OC3O1CHHHCHCHHHOH/rB:s1;s2;s2;s4;s4;s4;s1;s8;s8;s10;s10;s10;s8;s14;/rC:;;;;;;;;;;;;;;; 0.000000 1.370714 0.000000 2.283308 1.205918 0.000000 2.351585 1.508672 2.421727 0.000000 2.611178 2.145138 3.124736 1.093878 0.000000 2.616067 2.145862 3.121888 1.093785 1.762167 0.000000 3.284825 2.133128 2.577076 1.089216 1.789032 1.788663 0.000000 1.440000 2.452222 3.052791 3.456096 3.360110 3.901343 4.339363 0.000000 2.103303 2.724459 3.329191 3.439483 3.052530 4.075364 4.237938 1.095951 0.000000 2.461705 3.756554 4.484982 4.541953 4.328065 4.713651 5.548388 1.540000 2.142263 0.000000 2.671334 3.953867 4.895814 4.391590 4.062234 4.389210 5.459012 2.191276 2.577608 1.095951 0.000000 2.826215 4.159219 4.775089 5.088885 5.068499 5.128840 6.087609 2.191276 3.060234 1.095951 1.767957 0.000000 3.348334 4.528051 5.157120 5.314291 4.962913 5.607716 6.274757 2.114228 2.328349 1.080000 1.784453 1.784453 0.000000 2.381151 3.039387 3.085399 4.370944 4.462954 4.913961 5.068478 1.440000 2.049879 2.408028 3.369499 2.620477 2.661676 0.000000 2.391409 2.629518 2.345429 4.079268 4.357273 4.688598 4.619732 1.978086 2.513595 3.210416 4.067369 3.363958 3.590146 0.966130 0.000000 C4H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:10,4,8,2,14,3,1/CRV:4.3,6.1/rA:15OC3O1CHHHCHCHHHOH/rB:s1;s2;s2;s4;s4;s4;s1;s8;s8;s10;s10;s10;s8;s14;/rC:;;;;;;;;;;;;;;; 4.8044755 1.7640998 1.3734350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:10,4,8,2,14,3,1/CRV:4.3,6.1/rA:15OC3O1CHHHCHCHHHOH/rB:s1;s2;s2;s4;s4;s4;s1;s8;s8;s10;s10;s10;s8;s14;/rC:;;;;;;;;;;;;;;; 0.000000 1.338483 0.000000 2.244417 1.215634 0.000000 2.343891 1.490071 2.406337 0.000000 2.642472 2.132744 3.100579 1.098221 0.000000 2.600787 2.135028 3.133703 1.097772 1.760956 0.000000 3.280733 2.136626 2.578199 1.093893 1.790001 1.792140 0.000000 1.465470 2.369553 2.643028 3.697625 4.007922 4.006727 4.500782 0.000000 2.055911 2.579913 2.562412 3.945316 4.123805 4.512190 4.623526 1.106899 0.000000 2.371915 3.611730 4.103475 4.700508 4.816375 4.810751 5.649901 1.495568 2.168612 0.000000 2.595945 3.853596 4.503578 4.735544 4.597564 4.898395 5.738700 2.146316 2.505761 1.096144 0.000000 2.644825 3.916703 4.537363 4.840332 5.047070 4.699077 5.825758 2.138297 3.076871 1.098060 1.784130 0.000000 3.338930 4.468743 4.743511 5.678848 5.817914 5.843764 6.571838 2.134345 2.518883 1.096632 1.780865 1.780935 0.000000 2.341055 2.846486 2.745267 4.228024 4.824327 4.412930 4.860519 1.373871 2.057754 2.354690 3.305005 2.603858 2.645593 0.000000 2.554810 2.573487 2.093489 3.991352 4.689381 4.320016 4.429082 1.884400 2.194586 3.174939 4.008753 3.511078 3.479229 0.970252 0.000000 C4H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:10,4,8,2,14,3,1/CRV:4.3,6.1/rA:15OC3O1CHHHCHCHHHOH/rB:s1;s2;s2;s4;s4;s4;s1;s8;s8;s10;s10;s10;s8;s14;/rC:;;;;;;;;;;;;;;; 5.2804947 1.8190895 1.4697718 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= 145 145 145 145 145 MxSgAt= 15 MxSgA2= 15. def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 145 A 138 A 138 231 145 28 28 325.9145392896 15 15 15 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 -0.0003763231 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 145 A 138 A 138 231 145 28 28 328.1600496342 15 15 15 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 -0.0003751957 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 145 A 138 A 138 231 145 28 28 327.1260453948 15 15 15 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 -0.0003808610 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 145 A 138 A 138 231 145 28 28 326.9757107809 15 15 15 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 -0.0003818120 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 145 A 138 A 138 231 145 28 28 326.6323218412 15 15 15 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 -0.0003807695 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 145 A 138 A 138 231 145 28 28 326.9838546967 15 15 15 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 -0.0003804875 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 145 A 138 A 138 231 145 28 28 326.7850273805 15 15 15 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 -0.0003806720 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 145 A 138 A 138 231 145 28 28 326.8359289056 15 15 15 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 -0.0003806145 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= 2211 NPrTT= 7865 LenC2= 2196 LenP2D= 6338. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 138 RedAO= T EigKep= 2.52D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 145 145 145 145 145 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.385747584367 -382.439674161729 -0.053926577362 -382.556344503272 -0.116670341544 -382.582501916968 -0.026157413696 -382.588104526475 -0.005602609507 -382.588425326740 -0.000320800265 -382.588434046130 -0.000008719390 -382.588434926607 -0.000000880477 -382.588434953323 -0.000000026717 -382.588434966373 -0.000000013050 -382.588434966699 -0.000000000326 -382.588434966741 -0.000000000043 -382.588434966744 -0.000000000003 -382.588434967 13 3.793301804309e+02 -1.534794097823e+03 4.531347159824e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864273435 LenY= 7864251969 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. -2.63285911e-01 -1.29122843e+00 4.58930847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 6 8 6 1 1 1 6 1 6 1 1 1 8 1 0.000253423 0.007687576 -0.010941244 -0.016783720 -0.004590925 -0.008023711 -0.001086851 0.008739173 -0.005376098 0.016148322 0.002952325 0.005591001 -0.000542317 0.001038619 -0.002631331 -0.002113052 0.001198270 0.001445281 -0.001907848 -0.004491447 0.001597633 0.028514725 0.021886038 0.007201558 -0.006744097 -0.013103112 0.001646342 0.005265004 -0.024796586 0.020164058 -0.000730106 -0.002249800 -0.002995766 0.002743119 -0.000329638 0.000404847 0.001134284 0.006589366 -0.009834978 -0.020171808 0.004192010 0.002693421 -0.003979078 -0.004721866 -0.000941013 0.028514725 0.009710745 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) Closed 1 1 1 -382.615328865506 -382.615333878013 -0.000005012506 -382.615333888127 -0.000000010114 -382.615333905722 -0.000000017595 -382.615333912387 -0.000000006665 -382.615333913159 -0.000000000772 -382.615333913173 -0.000000000014 -382.615333913176 -0.000000000003 -382.615333913 8 3.795219617964e+02 -1.549259138057e+03 4.602895805102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864273435 LenY= 7864251969 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) PT1901.200S 2021-04-29T18:11:03.000+02:00 -1.89686312e-01 -8.20663043e-01 2.52614521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -382.6153339 2.72E-9 5.675E-5 -0.6852702,-1.3045491,1.9898194,1.5443762,-0.8147796,-2.5635333 C01 [X(C4H8O3)] -0.86697 -0.0621171 -0.1333691 0.000033342 0.000100753 -0.000000211 0.000088048 -0.000079441 -0.000112963 0.000004118 0.000018196 0.000038335 -0.000089451 0.000018767 0.000057310 0.000024790 -0.000004692 0.000002851 0.000009840 -0.000013844 -0.000002242 0.000007329 0.000013792 -0.000001518 -0.000172234 -0.000108875 -0.000067128 0.000000746 0.000031718 0.000043990 -0.000005564 0.000066670 -0.000076759 -0.000007712 0.000003153 0.000001961 -0.000010928 -0.000002760 -0.000005241 -0.000015705 -0.000034663 0.000024378 0.000121457 -0.000075286 0.000069508 0.000011923 0.000066514 0.000027728 96.041 AuxInfo=1/0/N:10,4,8,2,14,3,1/CRV:4.3,6.1/rA:15OC3O1CHHHCHCHHHOH/rB:s1;s2;s2;s4;s4;s4;s1;s8;s8;s10;s10;s10;s8;s14;/rC:;;;;;;;;;;;;;;; Gaussian 16 GINC-BATMAN-NODE1 BREMOND E12 ES64L-G16RevC.01 39 C1[X(C4H8O3)] RM06L def2SVP/W06 Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2SVP/W06Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:10,4,8,2,14,3,1/CRV:4.3,6.1/rA:15OC3O1CHHHCHCHHHOH/rB:s1;s2;s2;s4;s4;s4;s1;s8;s8;s10;s10;s10;s8;s14;/rC:;;;;;;;;;;;;;;; E12 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 16 12 1 1 1 12 1 12 1 1 1 16 1 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 1 1 1 0 1 0 1 1 1 0 1 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l101.exe) Structure from the checkpoint file: "E12.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 4 4 4 8 8 8 10 10 10 14 2 8 3 4 5 6 7 9 10 14 11 12 13 15 1.3385 1.4655 1.2156 1.4901 1.0982 1.0978 1.0939 1.1069 1.4956 1.3739 1.0961 1.0981 1.0966 0.9703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 2 5 5 6 1 1 1 9 9 10 8 8 8 11 11 12 8 1 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 14 8 3 4 4 5 6 7 6 7 7 9 10 14 10 14 14 11 12 13 12 13 13 15 115.2857 122.9105 111.8099 125.2795 110.0524 110.2613 110.6238 106.623 109.4844 109.7117 105.261 106.455 111.036 112.0121 111.6398 110.2199 110.8771 110.1209 109.8925 108.8019 108.6133 108.4804 105.7141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 2 2 2 1 1 1 3 3 3 1 1 1 9 9 9 14 14 14 1 9 10 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 8 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 14 14 14 3 4 9 10 14 5 6 7 5 6 7 11 12 13 11 12 13 11 12 13 15 15 15 2.5421 -177.354 57.9627 177.0197 -62.9996 61.7406 -55.6051 -177.1442 -118.1525 124.5017 2.9626 -56.6822 63.7884 -176.7678 57.8651 178.3357 -62.2205 -177.1898 -56.7193 62.7246 69.5335 -47.594 -172.7516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00265 0.00897 0.01236 0.03681 0.04048 0.04115 0.04785 0.05123 0.05144 0.05580 0.07342 0.09696 0.11679 0.12032 0.12913 0.13023 0.13222 0.13936 0.17212 0.18413 0.21463 0.22039 0.23676 0.28381 0.32085 0.33931 0.34357 0.34700 0.34792 0.35066 0.35199 0.35541 0.35948 0.40461 0.45124 0.51080 0.56146 0.87769 Angle between quadratic step and forces= 84.72 degrees. 1 2 3 0.00377005 0.00001398 0.00000000 0.00001360 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.52937 2.76934 2.29721 2.81583 2.07534 2.07449 2.06716 2.09174 2.82621 2.59624 2.07141 2.07503 2.07233 1.83351 2.01211 2.14519 1.95145 2.18654 1.92078 1.92442 1.93075 1.86092 1.91086 1.91483 1.83715 1.85799 1.93794 1.95498 1.94848 1.92370 1.93517 1.92197 1.91799 1.89895 1.89566 1.89334 1.84506 0.04437 -3.09541 1.01164 3.08958 -1.09955 1.07758 -0.97049 -3.09175 -2.06215 2.17296 0.05171 -0.98929 1.11332 -3.08518 1.00994 3.11254 -1.08595 -3.09255 -0.98994 1.09475 1.21359 -0.83067 -3.01508 0.00005 -0.00009 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00005 0.00006 0.00016 0.00000 0.00000 -0.00004 -0.00005 -0.00003 0.00002 -0.00005 0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00008 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 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 0.00000 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 0.00029 -0.00072 -0.00012 0.00019 -0.00015 0.00003 -0.00002 -0.00018 0.00018 0.00054 0.00000 0.00001 -0.00013 -0.00016 -0.00005 0.00003 -0.00027 0.00024 0.00063 -0.00059 -0.00021 0.00023 0.00048 -0.00052 0.00034 0.00032 -0.00014 -0.00010 -0.00018 -0.00019 0.00010 -0.00004 -0.00014 -0.00011 0.00014 0.00005 0.00041 0.00013 -0.00113 -0.00100 -0.00080 -0.00090 -0.00812 -0.00842 -0.00724 -0.00941 -0.00972 -0.00853 0.00002 -0.00008 -0.00013 0.00055 0.00045 0.00040 0.00010 -0.00000 -0.00006 0.00061 0.00040 0.00080 0.00029 -0.00072 -0.00012 0.00019 -0.00015 0.00003 -0.00002 -0.00018 0.00018 0.00054 0.00000 0.00001 -0.00013 -0.00016 -0.00005 0.00003 -0.00027 0.00024 0.00063 -0.00059 -0.00021 0.00023 0.00048 -0.00052 0.00034 0.00032 -0.00014 -0.00010 -0.00019 -0.00019 0.00010 -0.00004 -0.00014 -0.00011 0.00014 0.00005 0.00041 0.00013 -0.00113 -0.00100 -0.00080 -0.00090 -0.00812 -0.00842 -0.00724 -0.00941 -0.00972 -0.00853 0.00002 -0.00008 -0.00013 0.00055 0.00045 0.00040 0.00010 -0.00000 -0.00006 0.00061 0.00040 0.00080 2.52965 2.76861 2.29709 2.81601 2.07518 2.07452 2.06714 2.09155 2.82640 2.59678 2.07141 2.07504 2.07220 1.83335 2.01206 2.14523 1.95118 2.18678 1.92140 1.92384 1.93054 1.86115 1.91135 1.91431 1.83749 1.85831 1.93781 1.95488 1.94830 1.92351 1.93527 1.92193 1.91785 1.89884 1.89580 1.89339 1.84547 0.04450 -3.09654 1.01064 3.08878 -1.10045 1.06946 -0.97892 -3.09899 -2.07156 2.16325 0.04318 -0.98927 1.11324 -3.08531 1.01049 3.11300 -1.08555 -3.09245 -0.98994 1.09469 1.21420 -0.83027 -3.01428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000034 0.013092 0.003770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.563638e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 145 A 138 A 138 231 145 28 28 326.8359289056 15 15 15 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 -0.0003806145 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.338483 0.000000 2.244417 1.215634 0.000000 2.343891 1.490071 2.406337 0.000000 2.642472 2.132744 3.100579 1.098221 0.000000 2.600787 2.135028 3.133703 1.097772 1.760956 0.000000 3.280733 2.136626 2.578199 1.093893 1.790001 1.792140 0.000000 1.465470 2.369553 2.643028 3.697625 4.007922 4.006727 4.500782 0.000000 2.055911 2.579913 2.562412 3.945316 4.123805 4.512190 4.623526 1.106899 0.000000 2.371915 3.611730 4.103475 4.700508 4.816375 4.810751 5.649901 1.495568 2.168612 0.000000 2.595945 3.853596 4.503578 4.735544 4.597564 4.898395 5.738700 2.146316 2.505761 1.096144 0.000000 2.644825 3.916703 4.537363 4.840332 5.047070 4.699077 5.825758 2.138297 3.076871 1.098060 1.784130 0.000000 3.338930 4.468743 4.743511 5.678848 5.817914 5.843764 6.571838 2.134345 2.518883 1.096632 1.780865 1.780935 0.000000 2.341055 2.846486 2.745267 4.228024 4.824327 4.412930 4.860519 1.373871 2.057754 2.354690 3.305005 2.603858 2.645593 0.000000 2.554810 2.573487 2.093489 3.991352 4.689381 4.320016 4.429082 1.884400 2.194586 3.174939 4.008753 3.511078 3.479229 0.970252 0.000000 C4H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:10,4,8,2,14,3,1/CRV:4.3,6.1/rA:15OC3O1CHHHCHCHHHOH/rB:s1;s2;s2;s4;s4;s4;s1;s8;s8;s10;s10;s10;s8;s14;/rC:;;;;;;;;;;;;;;; 5.2804947 1.8190895 1.4697718 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= 2211 NPrTT= 7865 LenC2= 2196 LenP2D= 6338. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 138 RedAO= T EigKep= 2.52D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 145 145 145 145 145 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.615333913177 -382.615333913 1 3.795219600748e+02 -1.549259138354e+03 4.602895825284e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864273435 LenY= 7864251969 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4485 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= 48 NMatS0= 48 NMatT0= 0 NMatD0= 48 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 970000000 NMat= 48 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.42D-15 2.08D-09 XBig12= 4.77D+01 2.80D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.42D-15 2.08D-09 XBig12= 1.94D+01 1.17D+00. 45 vectors produced by pass 2 Test12= 6.42D-15 2.08D-09 XBig12= 2.21D-01 4.42D-02. 45 vectors produced by pass 3 Test12= 6.42D-15 2.08D-09 XBig12= 1.43D-03 3.91D-03. 45 vectors produced by pass 4 Test12= 6.42D-15 2.08D-09 XBig12= 1.31D-06 1.13D-04. 23 vectors produced by pass 5 Test12= 6.42D-15 2.08D-09 XBig12= 8.96D-10 2.73D-06. 3 vectors produced by pass 6 Test12= 6.42D-15 2.08D-09 XBig12= 4.08D-13 5.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 251 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.347 -0.197 61.827 0.755 2.234 50.167 79.839 -2.534 88.823 -1.916 5.119 64.639 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) PT766.100S 2021-04-29T18:11:51.000+02:00 -1.89686480e-01 -8.20662795e-01 2.52614285e-01 7.23474020e+01 -1.97341057e-01 6.18269607e+01 7.54818190e-01 2.23371397e+00 5.01670592e+01 -15.1719 -0.0009 0.0011 0.0015 10.5614 19.1284 68.6549 118.3755 134.0170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.0400 118.3139 134.0072 204.0552 243.5862 346.4714 400.5658 467.7749 553.8189 576.4494 630.1650 701.5715 824.2805 937.9606 978.5972 1013.0753 1042.4823 1053.8751 1110.6836 1196.6239 1288.0108 1300.2446 1362.3336 1375.8886 1411.1947 1412.1994 1419.3759 1432.0713 1444.2728 1492.6963 1818.1399 3012.9990 3062.1555 3065.7413 3177.3651 3183.2390 3194.5135 3215.4970 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