Gaussian 16 GINC-415-EB BREMOND E088 ES64L-G16RevC.01 31-May-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 25 25 47 47 242 (5D, 7F) def2SVP 69 69 C1[X(C11H12O2)] C1[X(C11H12O2)] RM06L def2SVP/W06 FOpt #P M06L/DEF2SVP/W06 EMPIRICALDISPERSION(gd3) SCRF(smd, solvent=TetraHydroFuran) OPT FREQ INT(ultrafine) SCF(tight) 164.11649999999997 0 1 AuxInfo=1/0/N:20,18,19,16,17,4,3,12,15,5,2,9,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.1/rA:25OC3CCCHHHO1HHCHHC3C3C3C3C3C3HHHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s12;s15;s15;s16;s17;s18s19;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g16 /home/bremond/Documents/src/gaussian/g16-C.01/g16/l1.exe "/tmp/Gau-10809.inp" -scrdir="/tmp/" nproc=16 mem=60000mb chk=E088.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 E088 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 16 12 12 12 12 1 1 1 16 1 1 12 1 1 12 12 12 12 12 12 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 0 1 1 0 1 1 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/bremond/Documents/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 R25 R26 1 1 2 2 3 3 3 4 4 4 5 5 12 12 12 15 15 16 16 17 17 18 18 19 19 20 2 3 5 9 4 8 10 5 7 11 6 12 13 14 15 16 17 18 21 19 22 20 23 20 24 25 1.315 1.3785 1.3671 1.44 1.3721 1.081 1.08 1.3802 1.0788 1.08 1.0082 1.54 1.096 1.096 1.54 1.4051 1.4051 1.3939 1.0856 1.3939 1.0856 1.3958 1.0863 1.3958 1.0863 1.086 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 1 1 5 1 1 1 4 4 8 3 3 3 5 5 7 2 2 2 4 4 6 5 5 5 13 13 14 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 9 9 4 8 10 8 10 10 5 7 11 7 11 11 4 6 12 6 12 12 13 14 15 14 15 15 16 17 17 18 21 21 19 22 22 20 23 23 20 24 24 19 25 25 105.1816 111.7803 124.1099 124.1099 110.8312 116.4753 103.8122 112.3551 105.2671 107.0238 105.0388 105.8601 111.8806 105.7995 115.4765 112.0442 107.1682 106.8423 113.5619 112.0837 108.4638 108.7804 111.3513 111.3513 111.3513 107.5275 107.5274 107.5274 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 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|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 2 2 2 1 1 1 9 9 9 1 1 1 8 8 8 10 10 10 3 3 3 7 7 7 11 11 11 2 2 2 4 4 4 6 6 6 5 5 13 13 14 14 12 12 17 17 12 12 16 16 15 15 21 21 15 15 22 22 16 16 23 23 17 17 24 24 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 9 4 8 10 4 6 12 4 6 12 5 7 11 5 7 11 5 7 11 2 6 12 2 6 12 2 6 12 13 14 15 13 14 15 13 14 15 16 17 16 17 16 17 18 21 18 21 19 22 19 22 20 23 20 23 20 24 20 24 19 25 19 25 18 25 18 25 0.0 180.0 0.0 130.1001 -112.561 0.0 120.3084 -119.759 180.0 -59.6916 60.241 0.0 111.6796 -126.0062 -132.2395 -20.5598 101.7543 111.6316 -136.6888 -14.3746 0.0 -116.911 122.9728 -111.7229 131.3661 11.2499 123.7431 6.8321 -113.2841 27.9179 147.9179 -92.0821 -91.1018 28.8982 148.8982 146.7445 -93.2555 26.7445 -178.6301 1.3699 59.1338 -120.8662 -56.394 123.606 180.0 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 0.0 180.0 180.0 0.0 0.0 180.0 -180.0 0.0 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|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 255 A 242 A 409 255 771.9545304046 25 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= 23641 LenC2= 6269 LenP2D= 17094. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 242 RedAO= T EigKep= 2.91D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Berny optimization. local minimum Step number 23 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00287 0.00521 0.01062 0.01543 0.02069 0.02107 0.02133 0.02139 0.02150 0.02158 0.02177 0.02400 0.02714 0.03497 0.03932 0.04521 0.04727 0.05349 0.05707 0.06285 0.06630 0.07769 0.08203 0.09117 0.10234 0.11437 0.11763 0.13544 0.14849 0.15853 0.15991 0.15998 0.16003 0.16218 0.20536 0.21978 0.22000 0.23077 0.23199 0.23931 0.25319 0.27658 0.29643 0.33551 0.34098 0.34568 0.35228 0.35247 0.35276 0.35335 0.35360 0.35723 0.35891 0.35985 0.36138 0.37509 0.39520 0.41671 0.42529 0.44394 0.45685 0.45960 0.46109 0.46712 0.47504 0.48505 0.60260 0.92308 -5.24852988e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.55330 2.72032 2.86615 2.27339 2.85946 2.07298 2.08286 2.87663 2.08271 2.07359 2.09254 2.86703 2.08596 2.08543 2.84683 2.65335 2.64552 2.63098 2.06852 2.63858 2.06373 2.63842 2.06580 2.63289 2.06573 2.06509 1.92929 1.90685 2.12529 2.25104 1.83144 1.88305 1.89166 2.00402 1.96108 1.88777 1.77924 1.92805 1.97072 1.91832 1.98823 1.87858 1.77831 1.84325 2.00346 1.88865 2.01836 1.91865 1.90060 1.88114 2.05814 1.82023 1.90271 1.88628 2.06853 2.15706 2.05740 2.11796 2.07690 2.08833 2.11105 2.09896 2.07307 2.09608 2.09040 2.09671 2.10263 2.08523 2.09531 2.08124 2.10089 2.10105 0.01815 -3.11896 0.34968 2.49405 -1.74884 -0.37143 1.60048 -2.56634 2.76525 -1.54602 0.57034 -0.55947 1.47867 -2.69986 -2.62371 -0.58556 1.51908 1.49233 -2.75271 -0.64806 0.55060 -1.38714 2.73568 -1.49457 2.85087 0.69050 2.67900 0.74126 -1.41911 0.88743 2.85211 -1.29134 -1.17656 0.78812 2.92786 2.96203 -1.35647 0.78326 3.09317 -0.06991 0.91544 -2.24763 -1.05289 2.06722 3.11850 -0.02259 -0.00285 3.13925 -3.11586 0.04154 0.00438 -3.12141 -0.00047 3.14020 3.14062 -0.00190 -0.00263 -3.13791 3.12338 -0.01189 0.00231 3.14013 -3.13836 -0.00053 -0.00078 -3.13861 3.13445 -0.00337 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 -0.00000 -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 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0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00014 -0.00014 -0.00014 -0.00014 -0.00015 -0.00014 -0.00013 -0.00014 -0.00013 0.00043 0.00047 0.00043 0.00047 0.00045 0.00048 0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00005 -0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00019 -0.00020 -0.00020 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00018 0.00043 0.00044 0.00043 0.00044 0.00043 0.00045 0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 2.55330 2.72031 2.86615 2.27339 2.85945 2.07299 2.08286 2.87664 2.08271 2.07359 2.09254 2.86703 2.08596 2.08543 2.84683 2.65335 2.64551 2.63097 2.06852 2.63859 2.06373 2.63843 2.06580 2.63289 2.06573 2.06509 1.92929 1.90685 2.12528 2.25104 1.83144 1.88305 1.89166 2.00401 1.96108 1.88776 1.77924 1.92806 1.97073 1.91832 1.98822 1.87858 1.77830 1.84325 2.00347 1.88865 2.01835 1.91866 1.90059 1.88114 2.05815 1.82022 1.90271 1.88627 2.06851 2.15708 2.05740 2.11796 2.07690 2.08833 2.11105 2.09896 2.07307 2.09608 2.09041 2.09670 2.10263 2.08522 2.09531 2.08124 2.10088 2.10106 0.01815 -3.11892 0.34968 2.49406 -1.74885 -0.37143 1.60047 -2.56633 2.76522 -1.54607 0.57031 -0.55947 1.47867 -2.69986 -2.62372 -0.58557 1.51908 1.49234 -2.75270 -0.64805 0.55060 -1.38714 2.73568 -1.49458 2.85086 0.69050 2.67901 0.74126 -1.41910 0.88724 2.85192 -1.29153 -1.17675 0.78793 2.92767 2.96185 -1.35665 0.78308 3.09359 -0.06947 0.91587 -2.24719 -1.05245 2.06767 3.11853 -0.02256 -0.00284 3.13927 -3.11588 0.04151 0.00438 -3.12142 -0.00047 3.14021 3.14060 -0.00190 -0.00264 -3.13791 3.12339 -0.01188 0.00231 3.14013 -3.13837 -0.00054 -0.00077 -3.13860 3.13446 -0.00337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000936 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.126167e-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 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 4 5 5 12 12 12 15 15 16 16 17 17 18 18 19 19 20 2 3 5 9 4 8 10 5 7 11 6 12 13 14 15 16 17 18 21 19 22 20 23 20 24 25 1.3511 1.4395 1.5167 1.203 1.5132 1.097 1.1022 1.5222 1.1021 1.0973 1.1073 1.5172 1.1038 1.1036 1.5065 1.4041 1.3999 1.3923 1.0946 1.3963 1.0921 1.3962 1.0932 1.3933 1.0931 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 1 1 5 1 1 1 4 4 8 3 3 3 5 5 7 2 2 2 4 4 6 5 5 5 13 13 14 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 9 9 4 8 10 8 10 10 5 7 11 7 11 11 4 6 12 6 12 12 13 14 15 14 15 15 16 17 17 18 21 21 19 22 22 20 23 23 20 24 24 19 25 25 110.5403 109.2546 121.77 128.9748 104.9336 107.8907 108.384 114.8217 112.3617 108.1615 101.943 110.4691 112.9142 109.9116 113.917 107.6347 101.8895 105.6105 114.79 108.2119 115.6433 109.9304 108.8962 107.7814 117.9226 104.2913 109.0171 108.0757 118.5179 123.5906 117.8805 121.35 118.9975 119.6525 120.9544 120.2613 118.7783 120.0965 119.7711 120.1324 120.472 119.4747 120.0523 119.2462 120.372 120.3815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 3 2 2 2 1 1 1 9 9 9 1 1 1 8 8 8 10 10 10 3 3 3 7 7 7 11 11 11 2 2 2 4 4 4 6 6 6 5 5 13 13 14 14 12 12 17 17 12 12 16 16 15 15 21 21 15 15 22 22 16 16 23 23 17 17 24 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 9 4 8 10 4 6 12 4 6 12 5 7 11 5 7 11 5 7 11 2 6 12 2 6 12 2 6 12 13 14 15 13 14 15 13 14 15 16 17 16 17 16 17 18 21 18 21 19 22 19 22 20 23 20 23 20 24 20 24 19 25 19 25 18 25 18 1.0397 -178.703 20.035 142.8988 -100.2012 -21.2813 91.7008 -147.0407 158.4374 -88.5806 32.6779 -32.0552 84.7218 -154.6907 -150.3274 -33.5504 87.0371 85.5044 -157.7186 -37.1312 31.5471 -79.4775 156.7427 -85.6327 163.3428 39.5629 153.4955 42.4709 -81.3089 50.846 163.4141 -73.9882 -67.4119 45.1561 167.7539 169.7117 -77.7202 44.8775 177.2254 -4.0053 52.451 -128.7798 -60.3261 118.4431 178.6769 -1.2942 -0.1633 179.8657 -178.5254 2.3801 0.2511 -178.8434 -0.0268 179.9203 179.9441 -0.1088 -0.151 -179.7887 178.9567 -0.6811 0.1323 179.9164 -179.8146 -0.0304 -0.0449 -179.829 179.5908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0011598214 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 0 164.11649999999997 AuxInfo=1/0/N:20,18,19,16,17,4,3,12,15,5,2,9,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.1/rA:25OC3CCCHHHO1HHCHHC3C3C3C3C3C3HHHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s12;s15;s15;s16;s17;s18s19;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.315049 0.000000 1.378475 2.139859 0.000000 2.264540 2.210845 1.372117 0.000000 2.220900 1.367083 2.184145 1.380216 0.000000 2.867396 1.919392 2.867717 1.991929 1.008197 0.000000 2.894445 2.846595 1.963552 1.078784 1.969663 2.728880 0.000000 2.096957 2.998324 1.080953 2.044362 3.025435 3.821115 2.109974 0.000000 2.434507 1.440000 3.540028 3.601646 2.480005 2.697437 4.161581 4.340257 0.000000 1.943565 2.766803 1.080000 1.956916 2.818671 3.204633 2.746536 1.737363 4.084891 0.000000 3.051522 3.020977 2.038044 1.080000 2.086567 2.227091 1.790179 2.681324 4.352548 2.075183 0.000000 3.361421 2.433858 3.307963 2.371271 1.540000 2.094701 2.215791 3.821336 3.086853 4.147622 3.106570 0.000000 3.334803 2.555272 3.484836 2.907447 2.191276 2.950659 2.579515 3.801011 3.030920 4.470487 3.838059 1.095951 0.000000 4.017084 3.310192 3.594301 2.462120 2.191276 2.680960 1.943710 3.925487 4.147151 4.400387 3.007676 1.095951 1.767958 0.000000 4.476973 3.281098 4.642873 3.664325 2.543645 2.530822 3.675849 5.289252 3.355436 5.357828 4.181565 1.540000 2.142263 2.142263 0.000000 5.718877 4.564963 5.855878 4.856994 3.864715 3.917395 4.641092 6.368513 4.507120 6.644989 5.378315 2.563446 2.823760 2.805663 1.405109 0.000000 4.664745 3.377813 4.995423 4.094039 2.832662 2.351808 4.441798 5.840987 3.162487 5.497707 4.423820 2.563446 3.249332 3.264970 1.405109 2.410239 0.000000 6.835614 5.597041 7.071297 6.062944 4.975018 4.824668 5.952314 7.665997 5.290168 7.789343 6.490223 3.849944 4.140554 4.128231 2.435585 1.393852 2.784535 0.000000 5.981385 4.679216 6.376808 5.470669 4.223375 3.668760 5.798223 7.233599 4.203605 6.836596 5.724019 3.849944 4.441781 4.453237 2.435585 2.784535 1.393852 2.410886 0.000000 6.953459 5.650425 7.299793 6.325636 5.125477 4.732265 6.446638 8.047409 5.169397 7.878234 6.642851 4.360008 4.805091 4.805091 2.820008 2.419053 2.419053 1.395784 1.395784 0.000000 5.982080 4.968592 6.007421 5.038566 4.249516 4.508953 4.592814 6.345017 5.059029 6.887739 5.630389 2.755235 2.761794 2.728718 2.156295 1.085571 3.396243 2.149142 3.870090 3.399718 0.000000 4.033936 2.806705 4.409556 3.634947 2.395089 1.683370 4.226937 5.364452 2.685032 4.754614 3.875876 2.755235 3.497841 3.523705 2.156295 3.396243 1.085571 3.870090 2.149142 3.399718 4.296672 0.000000 7.785984 6.577794 7.995080 6.979607 5.953650 5.863748 6.760030 8.515516 6.259941 8.757963 7.421522 4.712454 4.885861 4.867230 3.415024 2.149706 3.870798 1.086281 3.397739 2.155975 2.468546 4.956361 0.000000 6.410766 5.142820 6.875100 6.044315 4.808021 4.108134 6.516843 7.811891 4.559838 7.200925 6.196025 4.712454 5.336817 5.353814 3.415024 3.870798 2.149706 3.397739 1.086281 2.155975 4.956361 2.468546 4.299093 0.000000 7.968301 6.657230 8.351560 7.382015 6.175571 5.726588 7.523445 9.119686 6.076163 8.896950 7.656982 5.446009 5.869849 5.869849 3.906009 3.403966 3.403966 2.157761 2.157761 1.086000 4.296569 4.296569 2.487762 2.487762 0.000000 C11H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:20,18,19,16,17,4,3,12,15,5,2,9,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.1/rA:25OC3CCCHHHO1HHCHHC3C3C3C3C3C3HHHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s12;s15;s15;s16;s17;s18s19;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1178745 0.4483483 0.4107991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:20,18,19,16,17,4,3,12,15,5,2,9,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.1/rA:25OC3CCCHHHO1HHCHHC3C3C3C3C3C3HHHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s12;s15;s15;s16;s17;s18s19;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.351146 0.000000 1.439534 2.294065 0.000000 2.341920 2.359863 1.513162 0.000000 2.340417 1.516703 2.358012 1.522246 0.000000 2.820264 2.104861 2.736421 2.144068 1.107326 0.000000 2.808446 2.815443 2.161185 1.102120 2.162094 3.050034 0.000000 2.060543 3.140501 1.096975 2.210578 3.320249 3.810345 2.430878 0.000000 2.232602 1.203025 3.437764 3.518161 2.458244 2.928233 3.833059 4.192194 0.000000 2.070729 2.876933 1.102202 2.184847 2.840832 2.781779 3.070120 1.780995 3.973277 0.000000 3.292464 3.327149 2.187847 1.097297 2.208089 2.430401 1.775238 2.770041 4.482158 2.446663 0.000000 3.636509 2.555748 3.740683 2.572544 1.517168 2.161786 2.698710 4.565422 3.011402 4.322538 3.057116 0.000000 3.732126 2.733822 3.969626 2.879445 2.145925 3.063622 2.595353 4.603580 3.033635 4.765318 3.549220 1.103841 0.000000 4.352260 3.460411 4.109284 2.696038 2.131258 2.588991 2.743607 4.863762 4.073667 4.628140 2.804477 1.103564 1.742907 0.000000 4.578551 3.290595 4.935258 3.940522 2.590721 2.766242 4.190264 5.857888 3.281009 5.362619 4.357594 1.506476 2.138142 2.125788 0.000000 5.837653 4.548633 6.186035 5.069440 3.867744 4.126000 5.111759 7.034974 4.403251 6.689601 5.426965 2.502139 2.734191 2.772680 1.404090 0.000000 4.671922 3.396903 5.183212 4.491726 2.997811 2.737137 5.001720 6.208931 3.202884 5.384683 4.898181 2.561823 3.308594 3.241644 1.399948 2.402023 0.000000 6.910069 5.574719 7.367314 6.336899 5.028356 5.107627 6.461355 8.269398 5.236251 7.783416 6.672687 3.797629 4.073690 4.084049 2.438015 1.392255 2.783511 0.000000 5.957903 4.681983 6.548205 5.885545 4.393987 4.066737 6.376243 7.580003 4.275407 6.694597 6.250589 3.837294 4.480880 4.416365 2.433161 2.775072 1.396276 2.406517 0.000000 6.968001 5.636639 7.529403 6.688380 5.247754 5.090047 7.009836 8.514414 5.189337 7.791799 7.031557 4.328120 4.794748 4.761734 2.822898 2.416041 2.421540 1.396193 1.393267 0.000000 6.148098 4.947121 6.382314 5.142966 4.184691 4.634927 4.967561 7.116303 4.908094 7.000994 5.471518 2.679250 2.600111 2.698780 2.158650 1.094612 3.394441 2.155108 3.869679 3.405856 0.000000 3.999079 2.859619 4.531175 4.097279 2.638470 2.132837 4.788671 5.595082 2.785821 4.584573 4.520673 2.801516 3.619921 3.537822 2.166428 3.401016 1.092081 3.875258 2.147187 3.400895 4.308619 0.000000 7.879893 6.552140 8.318296 7.221883 5.988742 6.131221 7.242368 9.177548 6.192642 8.783660 7.532744 4.657189 4.793298 4.824670 3.423311 2.155190 3.876644 1.093176 3.400667 2.162586 2.476605 4.968408 0.000000 6.335975 5.150386 6.984549 6.502421 5.016320 4.527605 7.106034 8.041128 4.687132 6.995046 6.854685 4.715125 5.404385 5.323805 3.417145 3.868160 2.155587 3.400561 1.093138 2.159069 4.962770 2.459925 4.308795 0.000000 7.968588 6.644324 8.571963 7.766382 6.314736 6.103268 8.101887 9.567860 6.119775 8.794888 8.093913 5.420812 5.865045 5.829797 3.915693 3.408402 3.413183 2.164819 2.162285 1.092797 4.309686 4.300898 2.497500 2.493391 0.000000 C11H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:20,18,19,16,17,4,3,12,15,5,2,9,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.1/rA:25OC3CCCHHHO1HHCHHC3C3C3C3C3C3HHHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s12;s15;s15;s16;s17;s18s19;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1404757 0.4278477 0.3914839 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= 255 255 255 255 255 MxSgAt= 25 MxSgA2= 25. def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 255 A 242 A 242 409 255 47 47 762.7588845992 25 25 25 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 -0.0011570647 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 255 A 242 A 242 409 255 47 47 749.6965111388 25 25 25 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 -0.0011412378 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 255 A 242 A 242 409 255 47 47 756.9044179904 25 25 25 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 -0.0011599362 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 255 A 242 A 242 409 255 47 47 761.0665152339 25 25 25 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 -0.0011618727 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 255 A 242 A 242 409 255 47 47 755.7817410218 25 25 25 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 -0.0011556345 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 255 A 242 A 242 409 255 47 47 755.3634678184 25 25 25 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 -0.0011543497 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 255 A 242 A 242 409 255 47 47 757.4258165535 25 25 25 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 -0.0011590167 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 255 A 242 A 242 409 255 47 47 758.3698187997 25 25 25 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 -0.0011621885 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 255 A 242 A 242 409 255 47 47 761.3450798138 25 25 25 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 -0.0011703890 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 255 A 242 A 242 409 255 47 47 761.5579595322 25 25 25 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 -0.0011717623 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 255 A 242 A 242 409 255 47 47 761.3419069864 25 25 25 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 -0.0011731920 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 255 A 242 A 242 409 255 47 47 760.7048577454 25 25 25 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 -0.0011713256 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 255 A 242 A 242 409 255 47 47 760.0442551618 25 25 25 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 -0.0011684918 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 255 A 242 A 242 409 255 47 47 759.7853601279 25 25 25 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 -0.0011667545 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 255 A 242 A 242 409 255 47 47 759.8002988241 25 25 25 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 -0.0011652731 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 255 A 242 A 242 409 255 47 47 759.9837517487 25 25 25 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 -0.0011643322 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 255 A 242 A 242 409 255 47 47 759.9888736399 25 25 25 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 -0.0011634696 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 255 A 242 A 242 409 255 47 47 759.8019150587 25 25 25 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 -0.0011634964 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 255 A 242 A 242 409 255 47 47 759.5125509463 25 25 25 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 -0.0011620615 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 255 A 242 A 242 409 255 47 47 759.6752280221 25 25 25 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 -0.0011626136 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 255 A 242 A 242 409 255 47 47 759.6209545411 25 25 25 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 -0.0011623629 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 255 A 242 A 242 409 255 47 47 759.6246451541 25 25 25 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 -0.0011623984 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= 23641 LenC2= 6233 LenP2D= 16898. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 242 RedAO= T EigKep= 2.93D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 255 255 255 255 255 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -575.943754164533 -575.936932497188 0.006821667345 -576.103493435528 -0.166560938341 -575.798778488940 0.304714946589 -576.239058972830 -0.440280483891 -576.250872723215 -0.011813750384 -576.251392342091 -0.000519618876 -576.251404592845 -0.000012250754 -576.251405950482 -0.000001357637 -576.251406011210 -0.000000060728 -576.251406030325 -0.000000019116 -576.251406032837 -0.000000002512 -576.251406033070 -0.000000000233 -576.251406033090 -0.000000000020 -576.251406033 14 5.717940480199e+02 -2.884056478300e+03 9.640639660287e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864182213 LenY= 7864116747 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. 9.31425361e-01 -2.17614855e+00 1.31506662e+00 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 8 6 6 6 6 1 1 1 8 1 1 6 1 1 6 6 6 6 6 6 1 1 1 1 1 -0.017101009 0.039751248 -0.023308518 -0.004475491 0.202982147 -0.141382121 0.041910897 -0.086923915 -0.081890826 -0.021671897 -0.068395571 0.088170536 -0.064824476 0.049834488 0.072954005 0.060475413 0.029028817 0.033883720 -0.002536025 -0.015043554 0.018016536 -0.011062727 -0.001214059 -0.017530505 0.000662132 -0.170916430 0.048110275 0.009341651 -0.017305852 -0.015260903 0.002429160 -0.005057170 0.011502876 0.013227839 0.051036930 0.014771654 -0.002861721 -0.003957683 -0.003214805 0.001662198 -0.003801879 -0.001140885 -0.001884266 -0.005893561 -0.006026677 0.007263502 -0.000016674 -0.003381982 -0.007426693 0.002187294 0.005291265 0.003523854 -0.002206064 -0.002378457 -0.005280855 -0.001298381 0.002610963 -0.000204867 -0.004373989 -0.002608876 -0.005527882 -0.002796548 0.000623292 0.002748692 0.005848725 -0.001748058 -0.003324001 0.002119525 0.002694598 0.004162708 0.002142474 -0.000659263 0.000773863 0.004269682 0.001902156 0.202982147 0.044277306 (Enter /home/bremond/Documents/src/gaussian/g16-C.01/g16/l716.exe) Closed 1 1 1 -576.387373352039 -576.387374587737 -0.000001235697 -576.387374588066 -0.000000000330 -576.387374589208 -0.000000001142 -576.387374589904 -0.000000000696 -576.387374589944 -0.000000000041 -576.387374589957 -0.000000000013 -576.387374590 7 5.709085850797e+02 -2.859236511730e+03 9.523236339920e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864182213 LenY= 7864116747 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/Documents/src/gaussian/g16-C.01/g16/l716.exe) PT13673.900S 2021-05-31T11:30:23.000+02:00 8.26215302e-01 -1.65123739e+00 1.16806258e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -576.3873746 4.03E-9 2.582E-6 2.1355984,8.1032868,-10.2388851,-0.258606,-2.0173975,4.2320552 C01 [X(C11H12O2)] 0.1897279 -1.8729401 1.1089119 -0.000000090 -0.000004255 -0.000001740 0.000000856 0.000005135 0.000002636 -0.000005654 0.000009415 -0.000000335 0.000004524 -0.000005744 -0.000007507 -0.000002555 0.000005898 0.000000364 0.000000762 -0.000000479 -0.000002226 -0.000000137 0.000000083 -0.000000302 -0.000000028 0.000000288 -0.000002374 -0.000003087 -0.000000054 -0.000001280 0.000000021 0.000000704 -0.000003847 0.000000548 -0.000000089 -0.000001969 -0.000000429 -0.000000540 0.000000537 0.000000927 -0.000000610 0.000000838 0.000001551 -0.000001175 0.000000261 0.000002993 -0.000000551 -0.000001382 -0.000000340 0.000000436 0.000004513 -0.000001502 -0.000000895 -0.000000016 -0.000001332 -0.000004073 0.000001890 -0.000000557 0.000002078 0.000002296 0.000002849 -0.000001580 0.000000942 0.000001318 -0.000002429 0.000002336 -0.000001231 0.000001492 -0.000000041 0.000001720 -0.000002004 0.000003732 -0.000000652 -0.000000013 0.000000127 -0.000000473 -0.000001038 0.000002544 164.11649999999997 AuxInfo=1/0/N:20,18,19,16,17,4,3,12,15,5,2,9,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.1/rA:25OC3CCCHHHO1HHCHHC3C3C3C3C3C3HHHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s12;s15;s15;s16;s17;s18s19;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-415-EB BREMOND E088 ES64L-G16RevC.01 69 C1[X(C11H12O2)] 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 0 164.11649999999997 AuxInfo=1/0/N:20,18,19,16,17,4,3,12,15,5,2,9,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.1/rA:25OC3CCCHHHO1HHCHHC3C3C3C3C3C3HHHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s12;s15;s15;s16;s17;s18s19;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; E088 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 12 12 12 12 1 1 1 16 1 1 12 1 1 12 12 12 12 12 12 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 0 1 1 0 1 1 0 0 0 0 0 0 1 1 1 1 1 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /home/bremond/Documents/src/gaussian/g16-C.01/g16/l101.exe) Structure from the checkpoint file: "E088.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 4 5 5 12 12 12 15 15 16 16 17 17 18 18 19 19 20 2 3 5 9 4 8 10 5 7 11 6 12 13 14 15 16 17 18 21 19 22 20 23 20 24 25 1.3511 1.4395 1.5167 1.203 1.5132 1.097 1.1022 1.5222 1.1021 1.0973 1.1073 1.5172 1.1038 1.1036 1.5065 1.4041 1.3999 1.3923 1.0946 1.3963 1.0921 1.3962 1.0932 1.3933 1.0931 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 1 1 5 1 1 1 4 4 8 3 3 3 5 5 7 2 2 2 4 4 6 5 5 5 13 13 14 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 9 9 4 8 10 8 10 10 5 7 11 7 11 11 4 6 12 6 12 12 13 14 15 14 15 15 16 17 17 18 21 21 19 22 22 20 23 23 20 24 24 19 25 25 110.5403 109.2546 121.77 128.9748 104.9336 107.8907 108.384 114.8217 112.3617 108.1615 101.943 110.4691 112.9142 109.9116 113.917 107.6347 101.8895 105.6105 114.79 108.2119 115.6433 109.9304 108.8962 107.7814 117.9226 104.2913 109.0171 108.0757 118.5179 123.5906 117.8805 121.35 118.9975 119.6525 120.9544 120.2613 118.7783 120.0965 119.7711 120.1324 120.472 119.4747 120.0523 119.2462 120.372 120.3815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 2 2 2 1 1 1 9 9 9 1 1 1 8 8 8 10 10 10 3 3 3 7 7 7 11 11 11 2 2 2 4 4 4 6 6 6 5 5 13 13 14 14 12 12 17 17 12 12 16 16 15 15 21 21 15 15 22 22 16 16 23 23 17 17 24 24 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 9 4 8 10 4 6 12 4 6 12 5 7 11 5 7 11 5 7 11 2 6 12 2 6 12 2 6 12 13 14 15 13 14 15 13 14 15 16 17 16 17 16 17 18 21 18 21 19 22 19 22 20 23 20 23 20 24 20 24 19 25 19 25 18 25 18 25 1.0397 -178.703 20.035 142.8988 -100.2012 -21.2813 91.7008 -147.0407 158.4374 -88.5806 32.6779 -32.0552 84.7218 -154.6907 -150.3274 -33.5504 87.0371 85.5044 -157.7186 -37.1312 31.5471 -79.4775 156.7427 -85.6327 163.3428 39.5629 153.4955 42.4709 -81.3089 50.846 163.4141 -73.9882 -67.4119 45.1561 167.7539 169.7117 -77.7202 44.8775 177.2254 -4.0053 52.451 -128.7798 -60.3261 118.4431 178.6769 -1.2942 -0.1633 179.8657 -178.5254 2.3801 0.2511 -178.8434 -0.0268 179.9203 179.9441 -0.1088 -0.151 -179.7887 178.9567 -0.6811 0.1323 179.9164 -179.8146 -0.0304 -0.0449 -179.829 179.5908 -0.1933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00321 0.00614 0.00975 0.01672 0.01766 0.01816 0.02140 0.02230 0.02403 0.02478 0.02584 0.02626 0.02827 0.02982 0.03705 0.03789 0.03929 0.04055 0.04438 0.04681 0.05006 0.05635 0.06333 0.08270 0.08501 0.09251 0.10375 0.10502 0.11087 0.11222 0.11650 0.11917 0.12422 0.13345 0.18157 0.19030 0.19172 0.19700 0.20210 0.22551 0.23402 0.25326 0.26756 0.27121 0.30610 0.30801 0.31896 0.32321 0.33062 0.33164 0.33246 0.33557 0.33715 0.34651 0.34784 0.35127 0.35382 0.35676 0.35736 0.35978 0.38584 0.38983 0.42255 0.45209 0.48441 0.48530 0.51999 0.92798 Angle between quadratic step and forces= 80.79 degrees. 1 2 0.00027146 0.00000005 0.00000002 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 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.55330 2.72032 2.86615 2.27339 2.85946 2.07298 2.08286 2.87663 2.08271 2.07359 2.09254 2.86703 2.08596 2.08543 2.84683 2.65335 2.64552 2.63098 2.06852 2.63858 2.06373 2.63842 2.06580 2.63289 2.06573 2.06509 1.92929 1.90685 2.12529 2.25104 1.83144 1.88305 1.89166 2.00402 1.96108 1.88777 1.77924 1.92805 1.97072 1.91832 1.98823 1.87858 1.77831 1.84325 2.00346 1.88865 2.01836 1.91865 1.90060 1.88114 2.05814 1.82023 1.90271 1.88628 2.06853 2.15706 2.05740 2.11796 2.07690 2.08833 2.11105 2.09896 2.07307 2.09608 2.09040 2.09671 2.10263 2.08523 2.09531 2.08124 2.10089 2.10105 0.01815 -3.11896 0.34968 2.49405 -1.74884 -0.37143 1.60048 -2.56634 2.76525 -1.54602 0.57034 -0.55947 1.47867 -2.69986 -2.62371 -0.58556 1.51908 1.49233 -2.75271 -0.64806 0.55060 -1.38714 2.73568 -1.49457 2.85087 0.69050 2.67900 0.74126 -1.41911 0.88743 2.85211 -1.29134 -1.17656 0.78812 2.92786 2.96203 -1.35647 0.78326 3.09317 -0.06991 0.91544 -2.24763 -1.05289 2.06722 3.11850 -0.02259 -0.00285 3.13925 -3.11586 0.04154 0.00438 -3.12141 -0.00047 3.14020 3.14062 -0.00190 -0.00263 -3.13791 3.12338 -0.01189 0.00231 3.14013 -3.13836 -0.00053 -0.00078 -3.13861 3.13445 -0.00337 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 -0.00000 -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 -0.00000 -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 0.00000 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 0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00022 -0.00022 -0.00021 -0.00021 -0.00021 -0.00021 -0.00020 -0.00020 -0.00019 0.00046 0.00049 0.00047 0.00049 0.00047 0.00050 0.00004 0.00004 0.00001 0.00002 -0.00003 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00022 -0.00022 -0.00021 -0.00021 -0.00021 -0.00021 -0.00020 -0.00020 -0.00019 0.00046 0.00049 0.00047 0.00049 0.00047 0.00050 0.00004 0.00004 0.00001 0.00002 -0.00003 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 2.55331 2.72030 2.86615 2.27339 2.85944 2.07299 2.08286 2.87665 2.08271 2.07359 2.09255 2.86703 2.08596 2.08543 2.84683 2.65336 2.64551 2.63097 2.06852 2.63859 2.06373 2.63843 2.06580 2.63288 2.06573 2.06509 1.92929 1.90685 2.12528 2.25105 1.83145 1.88306 1.89167 2.00401 1.96108 1.88775 1.77924 1.92806 1.97074 1.91831 1.98822 1.87857 1.77830 1.84325 2.00347 1.88864 2.01835 1.91866 1.90059 1.88115 2.05815 1.82022 1.90271 1.88627 2.06851 2.15708 2.05740 2.11795 2.07689 2.08834 2.11105 2.09896 2.07307 2.09608 2.09041 2.09670 2.10263 2.08522 2.09532 2.08124 2.10088 2.10106 0.01815 -3.11892 0.34968 2.49406 -1.74885 -0.37143 1.60046 -2.56634 2.76522 -1.54607 0.57031 -0.55947 1.47867 -2.69987 -2.62373 -0.58559 1.51906 1.49235 -2.75270 -0.64805 0.55060 -1.38714 2.73568 -1.49458 2.85087 0.69050 2.67902 0.74128 -1.41909 0.88722 2.85190 -1.29155 -1.17677 0.78791 2.92765 2.96183 -1.35667 0.78307 3.09363 -0.06942 0.91591 -2.24714 -1.05242 2.06772 3.11854 -0.02255 -0.00284 3.13927 -3.11589 0.04149 0.00437 -3.12143 -0.00047 3.14021 3.14060 -0.00190 -0.00264 -3.13791 3.12340 -0.01188 0.00231 3.14014 -3.13837 -0.00055 -0.00078 -3.13861 3.13446 -0.00337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001026 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.358764e-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 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 4 5 5 12 12 12 15 15 16 16 17 17 18 18 19 19 20 2 3 5 9 4 8 10 5 7 11 6 12 13 14 15 16 17 18 21 19 22 20 23 20 24 25 1.3511 1.4395 1.5167 1.203 1.5132 1.097 1.1022 1.5222 1.1021 1.0973 1.1073 1.5172 1.1038 1.1036 1.5065 1.4041 1.3999 1.3923 1.0946 1.3963 1.0921 1.3962 1.0932 1.3933 1.0931 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 1 1 5 1 1 1 4 4 8 3 3 3 5 5 7 2 2 2 4 4 6 5 5 5 13 13 14 12 12 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 9 9 4 8 10 8 10 10 5 7 11 7 11 11 4 6 12 6 12 12 13 14 15 14 15 15 16 17 17 18 21 21 19 22 22 20 23 23 20 24 24 19 25 25 110.5403 109.2546 121.77 128.9748 104.9336 107.8907 108.384 114.8217 112.3617 108.1615 101.943 110.4691 112.9142 109.9116 113.917 107.6347 101.8895 105.6105 114.79 108.2119 115.6433 109.9304 108.8962 107.7814 117.9226 104.2913 109.0171 108.0757 118.5179 123.5906 117.8805 121.35 118.9975 119.6525 120.9544 120.2613 118.7783 120.0965 119.7711 120.1324 120.472 119.4747 120.0523 119.2462 120.372 120.3815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 3 2 2 2 1 1 1 9 9 9 1 1 1 8 8 8 10 10 10 3 3 3 7 7 7 11 11 11 2 2 2 4 4 4 6 6 6 5 5 13 13 14 14 12 12 17 17 12 12 16 16 15 15 21 21 15 15 22 22 16 16 23 23 17 17 24 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 9 4 8 10 4 6 12 4 6 12 5 7 11 5 7 11 5 7 11 2 6 12 2 6 12 2 6 12 13 14 15 13 14 15 13 14 15 16 17 16 17 16 17 18 21 18 21 19 22 19 22 20 23 20 23 20 24 20 24 19 25 19 25 18 25 18 1.0397 -178.703 20.035 142.8988 -100.2012 -21.2813 91.7008 -147.0407 158.4374 -88.5806 32.6779 -32.0552 84.7218 -154.6907 -150.3274 -33.5504 87.0371 85.5044 -157.7186 -37.1312 31.5471 -79.4775 156.7427 -85.6327 163.3428 39.5629 153.4955 42.4709 -81.3089 50.846 163.4141 -73.9882 -67.4119 45.1561 167.7539 169.7117 -77.7202 44.8775 177.2254 -4.0053 52.451 -128.7798 -60.3261 118.4431 178.6769 -1.2942 -0.1633 179.8657 -178.5254 2.3801 0.2511 -178.8434 -0.0268 179.9203 179.9441 -0.1088 -0.151 -179.7887 178.9567 -0.6811 0.1323 179.9164 -179.8146 -0.0304 -0.0449 -179.829 179.5908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 255 A 242 A 242 409 255 47 47 759.6246451541 25 25 25 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 -0.0011623984 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.351146 0.000000 1.439534 2.294065 0.000000 2.341920 2.359863 1.513162 0.000000 2.340417 1.516703 2.358012 1.522246 0.000000 2.820264 2.104861 2.736421 2.144068 1.107326 0.000000 2.808446 2.815443 2.161185 1.102120 2.162094 3.050034 0.000000 2.060543 3.140501 1.096975 2.210578 3.320249 3.810345 2.430878 0.000000 2.232602 1.203025 3.437764 3.518161 2.458244 2.928233 3.833059 4.192194 0.000000 2.070729 2.876933 1.102202 2.184847 2.840832 2.781779 3.070120 1.780995 3.973277 0.000000 3.292464 3.327149 2.187847 1.097297 2.208089 2.430401 1.775238 2.770041 4.482158 2.446663 0.000000 3.636509 2.555748 3.740683 2.572544 1.517168 2.161786 2.698710 4.565422 3.011402 4.322538 3.057116 0.000000 3.732126 2.733822 3.969626 2.879445 2.145925 3.063622 2.595353 4.603580 3.033635 4.765318 3.549220 1.103841 0.000000 4.352260 3.460411 4.109284 2.696038 2.131258 2.588991 2.743607 4.863762 4.073667 4.628140 2.804477 1.103564 1.742907 0.000000 4.578551 3.290595 4.935258 3.940522 2.590721 2.766242 4.190264 5.857888 3.281009 5.362619 4.357594 1.506476 2.138142 2.125788 0.000000 5.837653 4.548633 6.186035 5.069440 3.867744 4.126000 5.111759 7.034974 4.403251 6.689601 5.426965 2.502139 2.734191 2.772680 1.404090 0.000000 4.671922 3.396903 5.183212 4.491726 2.997811 2.737137 5.001720 6.208931 3.202884 5.384683 4.898181 2.561823 3.308594 3.241644 1.399948 2.402023 0.000000 6.910069 5.574719 7.367314 6.336899 5.028356 5.107627 6.461355 8.269398 5.236251 7.783416 6.672687 3.797629 4.073690 4.084049 2.438015 1.392255 2.783511 0.000000 5.957903 4.681983 6.548205 5.885545 4.393987 4.066737 6.376243 7.580003 4.275407 6.694597 6.250589 3.837294 4.480880 4.416365 2.433161 2.775072 1.396276 2.406517 0.000000 6.968001 5.636639 7.529403 6.688380 5.247754 5.090047 7.009836 8.514414 5.189337 7.791799 7.031557 4.328120 4.794748 4.761734 2.822898 2.416041 2.421540 1.396193 1.393267 0.000000 6.148098 4.947121 6.382314 5.142966 4.184691 4.634927 4.967561 7.116303 4.908094 7.000994 5.471518 2.679250 2.600111 2.698780 2.158650 1.094612 3.394441 2.155108 3.869679 3.405856 0.000000 3.999079 2.859619 4.531175 4.097279 2.638470 2.132837 4.788671 5.595082 2.785821 4.584573 4.520673 2.801516 3.619921 3.537822 2.166428 3.401016 1.092081 3.875258 2.147187 3.400895 4.308619 0.000000 7.879893 6.552140 8.318296 7.221883 5.988742 6.131221 7.242368 9.177548 6.192642 8.783660 7.532744 4.657189 4.793298 4.824670 3.423311 2.155190 3.876644 1.093176 3.400667 2.162586 2.476605 4.968408 0.000000 6.335975 5.150386 6.984549 6.502421 5.016320 4.527605 7.106034 8.041128 4.687132 6.995046 6.854685 4.715125 5.404385 5.323805 3.417145 3.868160 2.155587 3.400561 1.093138 2.159069 4.962770 2.459925 4.308795 0.000000 7.968588 6.644324 8.571963 7.766382 6.314736 6.103268 8.101887 9.567860 6.119775 8.794888 8.093913 5.420812 5.865045 5.829797 3.915693 3.408402 3.413183 2.164819 2.162285 1.092797 4.309686 4.300898 2.497500 2.493391 0.000000 C11H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:20,18,19,16,17,4,3,12,15,5,2,9,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.1/rA:25OC3CCCHHHO1HHCHHC3C3C3C3C3C3HHHHH/rB:s1;s1;s3;s2s4;s5;s4;s3;s2;s3;s4;s5;s12;s12;s12;s15;s15;s16;s17;s18s19;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1404757 0.4278477 0.3914839 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= 23641 LenC2= 6233 LenP2D= 16898. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 242 RedAO= T EigKep= 2.93D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 255 255 255 255 255 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -576.387374589957 -576.387374590 1 5.709085849240e+02 -2.859236505280e+03 9.523236276968e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864182213 LenY= 7864116747 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7521 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= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 890000000 NMat= 78 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.17D-14 1.28D-09 XBig12= 1.93D+02 6.64D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.17D-14 1.28D-09 XBig12= 4.74D+01 1.65D+00. 75 vectors produced by pass 2 Test12= 1.17D-14 1.28D-09 XBig12= 3.40D-01 4.86D-02. 75 vectors produced by pass 3 Test12= 1.17D-14 1.28D-09 XBig12= 1.86D-03 3.05D-03. 75 vectors produced by pass 4 Test12= 1.17D-14 1.28D-09 XBig12= 3.59D-06 1.36D-04. 55 vectors produced by pass 5 Test12= 1.17D-14 1.28D-09 XBig12= 2.66D-09 4.06D-06. 6 vectors produced by pass 6 Test12= 1.17D-14 1.28D-09 XBig12= 2.04D-12 1.26D-07. 3 vectors produced by pass 7 Test12= 1.17D-14 1.28D-09 XBig12= 1.45D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.98D-15 Solved reduced A of dimension 439 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.097 -14.113 144.519 11.969 23.194 109.076 242.119 -19.441 200.290 17.817 32.738 150.837 (Enter /home/bremond/Documents/src/gaussian/g16-C.01/g16/l716.exe) PT4353.200S 2021-05-31T11:34:56.000+02:00 8.26215183e-01 -1.65123833e+00 1.16806163e+00 1.91096795e+02 -1.41132022e+01 1.44519159e+02 1.19689111e+01 2.31943907e+01 1.09076459e+02 -4.6575 -0.0008 0.0002 0.0006 9.3154 21.7986 34.6924 72.0435 84.8631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8422 71.6995 84.7289 158.7917 197.4324 227.9782 241.3699 292.1945 359.6728 417.0174 471.4433 519.4024 583.9158 619.0152 631.9196 676.1320 713.8418 720.8021 737.1556 796.7026 828.0104 861.0850 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