Gaussian 16 GINC-C1-49 SVERRLO Title Card Required ES64L-G16RevC.01 18-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 14 14 25 25 483 (5D, 7F) Aug-CC-pVTZ 36 36 C1[X(C6H7O)] C1[X(C6H7O)] UB3LYP Aug-CC-pVTZ FOpt #p opt freq=noraman ub3lyp/aug-cc-pvtz pop=none 88.0636 1 1 AuxInfo=1/0/N:5,1,4,2,3,11,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14C3C3C3C3C3HHHHHCHOH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;s13;/rC:;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/jobs/10254246/Gau-2206646.inp" -scrdir="/cluster/work/jobs/10254246/" LindaWorkers=c1-49-ib NProcShared=20 mem=36GB chk=C6H5OH-i-H+.chk #p opt freq=noraman ub3lyp/aug-cc-pvtz pop=none 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3 4//1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=16,6=1,7=10,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 1 1 1 1 1 12 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 0 0 0 0 0 1 1 1 1 1 0 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 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 5 11 11 13 2 5 6 7 11 4 8 11 5 9 10 12 13 14 1.3772 1.4126 1.0913 1.0943 1.4753 1.3798 1.0935 1.4694 1.4084 1.0911 1.0936 1.1628 1.3755 0.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 7 4 4 8 3 3 5 1 1 4 2 2 2 3 3 12 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 13 5 6 6 7 11 11 8 11 11 5 9 9 4 10 10 3 12 13 12 13 13 14 119.7081 120.3328 119.9154 121.2544 120.1478 118.3786 122.6258 120.4526 116.7659 119.5413 120.2884 120.1313 122.3266 118.768 118.9051 116.9022 94.1922 121.4448 92.0321 113.4848 112.0372 111.3158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 2 2 6 6 1 1 1 7 7 7 8 8 11 11 4 4 4 8 8 8 3 3 9 9 2 3 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 11 11 11 2 2 2 2 5 5 5 5 11 11 11 11 11 11 4 4 4 4 11 11 11 11 11 11 5 5 5 5 13 13 13 7 11 7 11 4 10 4 10 3 12 13 3 12 13 5 9 5 9 2 12 13 2 12 13 1 10 1 10 14 14 14 178.8967 -6.57 1.3023 175.8356 1.6185 -178.1964 179.223 -0.5918 10.8596 -83.5599 157.3754 -174.4516 91.1289 -27.9358 -178.6619 -0.9297 6.0229 -176.245 -10.5937 85.1471 -159.7168 173.8248 -90.4345 24.7016 -1.3149 178.4997 -179.0506 0.764 43.7878 -168.6536 -66.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 A 483 A 693 560 279.8261874252 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 483 RedAO= T EigKep= 1.59D-06 NBF= 483 NBsUse= 483 1.00D-06 EigRej= -1.00D+00 NBFU= 483 Berny optimization. local minimum Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.01031 0.01586 0.01856 0.01925 0.01962 0.02044 0.02155 0.02191 0.02327 0.06665 0.08129 0.15626 0.15857 0.15985 0.15992 0.16029 0.16145 0.19590 0.21798 0.21974 0.22587 0.26128 0.33411 0.34377 0.34416 0.34539 0.34679 0.34972 0.35243 0.41545 0.42963 0.46707 0.47904 0.51441 0.60505 -2.71677378e-08 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 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 2.58272 2.65690 2.04206 2.04679 2.78132 2.58740 2.04555 2.76969 2.64908 2.04167 2.04634 2.16623 2.61127 1.82361 2.08782 2.10314 2.09143 2.12066 2.09612 2.06324 2.13946 2.10082 2.04050 2.08560 2.10208 2.09482 2.13893 2.07097 2.07322 2.03908 1.67333 2.10104 1.63955 1.97279 1.94328 1.96161 3.11356 -0.11491 0.01474 3.06946 0.01788 -3.11162 3.11700 -0.01250 0.20078 -1.49983 2.70688 -3.02486 1.55772 -0.51876 -3.11046 -0.00873 0.10793 -3.07352 -0.19739 1.52378 -2.74890 3.01677 -1.54524 0.46526 -0.01390 3.11558 -3.11580 0.01368 0.88602 -2.86886 -1.04923 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00006 -0.00004 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00012 0.00007 -0.00001 0.00006 -0.00004 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00013 0.00017 0.00002 0.00017 0.00021 -0.00004 -0.00000 -0.00003 0.00001 0.00004 -0.00006 -0.00011 0.00005 -0.00004 -0.00010 0.00000 0.00002 -0.00004 -0.00002 0.00033 0.00050 0.00038 -0.00002 0.00001 -0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00019 -0.00001 -0.00012 -0.00005 -0.00001 -0.00011 -0.00006 0.00012 -0.00006 0.00012 -0.00018 0.00005 -0.00018 0.00005 0.00002 0.00005 -0.00007 0.00019 0.00022 0.00011 -0.00014 -0.00013 0.00004 0.00005 -0.00010 0.00006 -0.00003 0.00007 0.00023 0.00014 0.00010 -0.00014 0.00009 -0.00014 0.00008 0.00002 -0.00016 0.00001 0.00001 -0.00000 -0.00001 -0.00006 0.00005 -0.00001 -0.00006 -0.00002 -0.00000 -0.00001 0.00002 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00006 0.00001 -0.00004 -0.00001 -0.00007 0.00007 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00000 0.00005 0.00016 -0.00001 -0.00024 0.00002 -0.00003 -0.00005 -0.00010 0.00012 -0.00010 0.00011 -0.00016 0.00005 -0.00016 0.00005 -0.00000 0.00018 0.00010 0.00021 0.00039 0.00032 -0.00018 -0.00013 0.00001 0.00006 -0.00006 0.00000 -0.00014 0.00013 0.00019 0.00004 0.00010 -0.00011 0.00005 -0.00016 0.00041 0.00052 0.00023 2.58273 2.65692 2.04205 2.04678 2.78126 2.58745 2.04554 2.76964 2.64906 2.04167 2.04634 2.16625 2.61123 1.82358 2.08781 2.10314 2.09144 2.12072 2.09613 2.06320 2.13945 2.10075 2.04057 2.08564 2.10203 2.09483 2.13891 2.07098 2.07323 2.03913 1.67349 2.10103 1.63931 1.97281 1.94326 1.96156 3.11345 -0.11479 0.01463 3.06957 0.01772 -3.11157 3.11683 -0.01246 0.20078 -1.49965 2.70698 -3.02465 1.55811 -0.51844 -3.11064 -0.00887 0.10794 -3.07347 -0.19745 1.52379 -2.74904 3.01690 -1.54506 0.46530 -0.01380 3.11547 -3.11575 0.01353 0.88643 -2.86834 -1.04901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.000694 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.357361e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 5 11 11 13 2 5 6 7 11 4 8 11 5 9 10 12 13 14 1.3667 1.406 1.0806 1.0831 1.4718 1.3692 1.0825 1.4657 1.4018 1.0804 1.0829 1.1463 1.3818 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 7 4 4 8 3 3 5 1 1 4 2 2 2 3 3 12 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 13 5 6 6 7 11 11 8 11 11 5 9 9 4 10 10 3 12 13 12 13 13 14 119.6235 120.5008 119.8304 121.505 120.099 118.215 122.5822 120.3679 116.9121 119.4959 120.4401 120.0245 122.5518 118.6576 118.787 116.8308 95.8749 120.3805 93.9395 113.0328 111.3418 112.3922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 2 2 6 6 1 1 1 7 7 7 8 8 11 11 4 4 4 8 8 8 3 3 9 9 2 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 11 11 2 2 2 2 5 5 5 5 11 11 11 11 11 11 4 4 4 4 11 11 11 11 11 11 5 5 5 5 13 13 7 11 7 11 4 10 4 10 3 12 13 3 12 13 5 9 5 9 2 12 13 2 12 13 1 10 1 10 14 14 178.3937 -6.5837 0.8443 175.8669 1.0247 -178.2824 178.5907 -0.7164 11.5038 -85.9337 155.0926 -173.3118 89.2507 -29.723 -178.2165 -0.5004 6.1839 -176.1 -11.3096 87.3063 -157.5005 172.8482 -88.536 26.6572 -0.7965 178.5098 -178.5222 0.784 50.7652 -164.3734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0636 AuxInfo=1/0/N:5,1,4,2,3,11,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14C3C3C3C3C3HHHHHCHOH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;s13;/rC:;;;;;;;;;;;;;; 0.000000 1.377216 0.000000 2.844195 2.509448 0.000000 2.471146 2.848422 1.379802 0.000000 1.412572 2.412531 2.409077 1.408377 0.000000 1.091253 2.146053 3.934643 3.450477 2.173413 0.000000 2.158245 1.094282 3.497481 3.942453 3.416366 2.496178 0.000000 3.936571 3.485914 1.093461 2.174029 3.420693 5.027288 4.381688 0.000000 3.452470 3.938696 2.147750 1.091064 2.171790 4.338899 5.032818 2.519756 0.000000 2.162882 3.393167 3.391930 2.160617 1.093553 2.483144 4.309493 4.320707 2.484723 0.000000 2.472671 1.475297 1.469392 2.473482 2.822270 3.469352 2.215531 2.191331 3.468191 3.915592 0.000000 2.743156 1.944104 1.905913 2.723104 3.043583 3.670624 2.577603 2.516573 3.643198 4.067891 1.162848 0.000000 3.700819 2.487124 2.379501 3.633558 4.129161 4.610148 2.769106 2.570363 4.511784 5.218235 1.375508 2.108207 0.000000 3.997288 2.645617 3.221850 4.397282 4.688092 4.762970 2.537083 3.488879 5.342877 5.771581 1.950940 2.424079 0.971098 0.000000 C6H7O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0636 AuxInfo=1/0/N:5,1,4,2,3,11,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14C3C3C3C3C3HHHHHCHOH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;s13;/rC:;;;;;;;;;;;;;; 5.1991262 2.5720713 1.7570656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0636 AuxInfo=1/0/N:5,1,4,2,3,11,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14C3C3C3C3C3HHHHHCHOH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;s13;/rC:;;;;;;;;;;;;;; 0.000000 1.366716 0.000000 2.832527 2.502337 0.000000 2.462288 2.835899 1.369195 0.000000 1.405973 2.396733 2.393717 1.401831 0.000000 1.080609 2.129511 3.912053 3.430403 2.157773 0.000000 2.142007 1.083116 3.478395 3.918540 3.392307 2.481236 0.000000 3.913775 3.469324 1.082458 2.154682 3.395174 4.993519 4.354092 0.000000 3.432224 3.915275 2.130938 1.080406 2.155940 4.307547 4.997971 2.499570 0.000000 2.147018 3.366868 3.365839 2.144707 1.082879 2.462887 4.276642 4.285170 2.463972 0.000000 2.460021 1.471810 1.465659 2.460062 2.803924 3.448661 2.201528 2.180839 3.446689 3.886542 0.000000 2.771418 1.955929 1.921735 2.752973 3.073989 3.690708 2.568630 2.514306 3.664900 4.090751 1.146320 0.000000 3.678743 2.476448 2.375377 3.615311 4.103477 4.579137 2.748256 2.566347 4.486857 5.180890 1.381825 2.091993 0.000000 4.020289 2.682195 3.213916 4.390113 4.692789 4.786817 2.579372 3.460777 5.321931 5.766976 1.963837 2.383500 0.965015 0.000000 C6H7O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0636 AuxInfo=1/0/N:5,1,4,2,3,11,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14C3C3C3C3C3HHHHHCHOH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;s13;/rC:;;;;;;;;;;;;;; 5.2273579 2.5973361 1.7756406 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= 560 560 560 560 560 MxSgAt= 14 MxSgA2= 14. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 483 RedAO= T EigKep= 1.47D-06 NBF= 483 NBsUse= 483 1.00D-06 EigRej= -1.00D+00 NBFU= 483 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= 560 560 560 560 560 MxSgAt= 14 MxSgA2= 14. 1 -0.0000 -5.45270696e-01 4.61257465e-01 5.15238699e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 1 1 1 1 1 6 1 8 1 0.002136390 -0.000094534 -0.000570503 -0.002798951 0.003092590 -0.000084299 -0.002646881 -0.002671679 -0.000130522 0.001917478 0.000058782 -0.000518687 -0.000145577 -0.000215523 0.000187405 0.003755907 -0.006148580 0.000367489 -0.003607761 -0.006328369 -0.000214952 -0.004110357 0.006039044 -0.000152464 0.003695087 0.006189603 0.000360858 0.007253695 -0.000007559 0.000424554 -0.008129587 -0.001641004 0.004272075 0.001634520 0.000039681 -0.004342058 0.002254673 0.006780769 0.002677713 -0.001208635 -0.005093221 -0.002276610 0.008129587 0.003461803 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -307.867545459008 -307.867554783690 -0.000009324682 -307.867554816182 -0.000000032491 -307.867554953046 -0.000000136865 -307.867555013384 -0.000000060337 -307.867555015434 -0.000000002050 -307.867555015588 -0.000000000154 -307.867555015604 -0.000000000016 -307.867555016 8 -0.0000 3.059678421435e+02 -1.268092715613e+03 3.732246766565e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4831194882 LenY= 4830880722 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. -0.0000 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT35820.800S 2024-01-18T10:39:32.000 -5.61249419e-01 4.35403067e-01 5.53738862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -307.867555 0. 0. 0. 4.527E-9 1.212E-5 C01 [X(C6H7O1)] -0.5611038 0.4322065 0.5563843 0.000001976 0.000008872 -0.000005543 0.000008599 -0.000006794 0.000004591 0.000041925 -0.000003777 0.000002259 -0.000018226 0.000017737 -0.000004571 -0.000006880 -0.000013109 0.000012760 -0.000000257 -0.000000836 -0.000002130 0.000003977 -0.000005814 -0.000005491 -0.000005745 -0.000001070 0.000005849 0.000002721 -0.000000944 -0.000000545 0.000001453 -0.000000133 -0.000004805 -0.000026704 0.000035312 -0.000006882 0.000002394 -0.000024128 0.000000297 0.000007315 0.000003329 0.000002915 -0.000012547 -0.000008645 0.000001298 88.0636 AuxInfo=1/0/N:5,1,4,2,3,11,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14C3C3C3C3C3HHHHHCHOH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;s13;/rC:;;;;;;;;;;;;;; Gaussian 16 GINC-C1-49 SVERRLO Title Card Required ES64L-G16RevC.01 36 C1[X(C6H7O)] UB3LYP Aug-CC-pVTZ Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/Aug-CC-pVTZFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0636 AuxInfo=1/0/N:5,1,4,2,3,11,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14C3C3C3C3C3HHHHHCHOH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;s13;/rC:;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 1 1 1 1 1 12 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 0 0 0 0 0 1 1 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Structure from the checkpoint file: "C6H5OH-i-H+.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 5 11 11 13 2 5 6 7 11 4 8 11 5 9 10 12 13 14 1.3667 1.406 1.0806 1.0831 1.4718 1.3692 1.0825 1.4657 1.4018 1.0804 1.0829 1.1463 1.3818 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 7 4 4 8 3 3 5 1 1 4 2 2 2 3 3 12 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 13 5 6 6 7 11 11 8 11 11 5 9 9 4 10 10 3 12 13 12 13 13 14 119.6235 120.5008 119.8304 121.505 120.099 118.215 122.5822 120.3679 116.9121 119.4959 120.4401 120.0245 122.5518 118.6576 118.787 116.8308 95.8749 120.3805 93.9395 113.0328 111.3418 112.3922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 2 2 6 6 1 1 1 7 7 7 8 8 11 11 4 4 4 8 8 8 3 3 9 9 2 3 12 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 11 11 11 2 2 2 2 5 5 5 5 11 11 11 11 11 11 4 4 4 4 11 11 11 11 11 11 5 5 5 5 13 13 13 7 11 7 11 4 10 4 10 3 12 13 3 12 13 5 9 5 9 2 12 13 2 12 13 1 10 1 10 14 14 14 178.3937 -6.5837 0.8443 175.8669 1.0247 -178.2824 178.5907 -0.7164 11.5038 -85.9337 155.0926 -173.3118 89.2507 -29.723 -178.2165 -0.5004 6.1839 -176.1 -11.3096 87.3063 -157.5005 172.8482 -88.536 26.6572 -0.7965 178.5098 -178.5222 0.784 50.7652 -164.3734 -60.1167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00882 0.01141 0.01420 0.01993 0.02050 0.02261 0.02374 0.02596 0.03206 0.04089 0.05775 0.10576 0.11108 0.11387 0.12585 0.12632 0.15580 0.16566 0.19038 0.19291 0.19858 0.23843 0.28402 0.29743 0.35733 0.35807 0.36016 0.36112 0.36209 0.37487 0.42299 0.42960 0.44525 0.51524 0.52539 Angle between quadratic step and forces= 53.13 degrees. 1 2 0.00018694 0.00000004 0.00000005 0.00000001 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 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 2.58272 2.65690 2.04206 2.04679 2.78132 2.58740 2.04555 2.76969 2.64908 2.04167 2.04634 2.16623 2.61127 1.82361 2.08782 2.10314 2.09143 2.12066 2.09612 2.06324 2.13946 2.10082 2.04050 2.08560 2.10208 2.09482 2.13893 2.07097 2.07322 2.03908 1.67333 2.10104 1.63955 1.97279 1.94328 1.96161 3.11356 -0.11491 0.01474 3.06946 0.01788 -3.11162 3.11700 -0.01250 0.20078 -1.49983 2.70688 -3.02486 1.55772 -0.51876 -3.11046 -0.00873 0.10793 -3.07352 -0.19739 1.52378 -2.74890 3.01677 -1.54524 0.46526 -0.01390 3.11558 -3.11580 0.01368 0.88602 -2.86886 -1.04923 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00000 -0.00001 -0.00010 0.00007 -0.00001 -0.00003 -0.00005 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00008 0.00007 0.00003 -0.00006 0.00002 -0.00002 0.00001 0.00001 0.00007 0.00041 -0.00005 -0.00048 0.00004 -0.00007 -0.00008 -0.00020 0.00012 -0.00017 0.00015 -0.00014 -0.00001 -0.00017 -0.00004 -0.00002 0.00029 0.00010 0.00029 0.00060 0.00041 -0.00024 -0.00017 0.00002 0.00008 -0.00004 0.00019 -0.00012 0.00020 0.00043 0.00012 0.00007 -0.00006 0.00001 -0.00012 0.00036 0.00048 -0.00011 -0.00001 0.00005 -0.00000 -0.00001 -0.00010 0.00007 -0.00001 -0.00003 -0.00005 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00008 0.00007 0.00003 -0.00006 0.00002 -0.00002 0.00001 0.00001 0.00007 0.00041 -0.00005 -0.00048 0.00004 -0.00007 -0.00008 -0.00020 0.00012 -0.00017 0.00015 -0.00014 -0.00001 -0.00017 -0.00004 -0.00002 0.00029 0.00010 0.00029 0.00060 0.00041 -0.00024 -0.00017 0.00002 0.00008 -0.00004 0.00019 -0.00012 0.00020 0.00043 0.00012 0.00007 -0.00006 0.00001 -0.00012 0.00036 0.00048 -0.00011 2.58271 2.65695 2.04205 2.04678 2.78121 2.58748 2.04554 2.76966 2.64902 2.04167 2.04634 2.16625 2.61128 1.82359 2.08781 2.10316 2.09143 2.12071 2.09613 2.06320 2.13945 2.10074 2.04058 2.08563 2.10202 2.09485 2.13892 2.07097 2.07323 2.03915 1.67375 2.10099 1.63908 1.97284 1.94321 1.96154 3.11336 -0.11479 0.01457 3.06960 0.01775 -3.11163 3.11683 -0.01255 0.20076 -1.49953 2.70697 -3.02457 1.55832 -0.51836 -3.11070 -0.00891 0.10795 -3.07345 -0.19743 1.52397 -2.74902 3.01697 -1.54482 0.46538 -0.01384 3.11552 -3.11579 0.01356 0.88638 -2.86838 -1.04934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.001057 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.250006e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 3 4 4 5 11 11 13 2 5 6 7 11 4 8 11 5 9 10 12 13 14 1.3667 1.406 1.0806 1.0831 1.4718 1.3692 1.0825 1.4657 1.4018 1.0804 1.0829 1.1463 1.3818 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 7 4 4 8 3 3 5 1 1 4 2 2 2 3 3 12 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 13 5 6 6 7 11 11 8 11 11 5 9 9 4 10 10 3 12 13 12 13 13 14 119.6235 120.5008 119.8304 121.505 120.099 118.215 122.5822 120.3679 116.9121 119.4959 120.4401 120.0245 122.5518 118.6576 118.787 116.8308 95.8749 120.3805 93.9395 113.0328 111.3418 112.3922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 2 2 6 6 1 1 1 7 7 7 8 8 11 11 4 4 4 8 8 8 3 3 9 9 2 3 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 11 11 2 2 2 2 5 5 5 5 11 11 11 11 11 11 4 4 4 4 11 11 11 11 11 11 5 5 5 5 13 13 7 11 7 11 4 10 4 10 3 12 13 3 12 13 5 9 5 9 2 12 13 2 12 13 1 10 1 10 14 14 178.3937 -6.5837 0.8443 175.8669 1.0247 -178.2824 178.5907 -0.7164 11.5038 -85.9337 155.0926 -173.3118 89.2507 -29.723 -178.2165 -0.5004 6.1839 -176.1 -11.3096 87.3063 -157.5005 172.8482 -88.536 26.6572 -0.7965 178.5098 -178.5222 0.784 50.7652 -164.3734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Aug-CC-pVTZ (5D, 7F) 0.10000e-02 0.10000e-05 F 560 A 483 A 483 693 560 25 25 281.0326417978 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.366716 0.000000 2.832527 2.502337 0.000000 2.462288 2.835899 1.369195 0.000000 1.405973 2.396733 2.393717 1.401831 0.000000 1.080609 2.129511 3.912053 3.430403 2.157773 0.000000 2.142007 1.083116 3.478395 3.918540 3.392307 2.481236 0.000000 3.913775 3.469324 1.082458 2.154682 3.395174 4.993519 4.354092 0.000000 3.432224 3.915275 2.130938 1.080406 2.155940 4.307547 4.997971 2.499570 0.000000 2.147018 3.366868 3.365839 2.144707 1.082879 2.462887 4.276642 4.285170 2.463972 0.000000 2.460021 1.471810 1.465659 2.460062 2.803924 3.448661 2.201528 2.180839 3.446689 3.886542 0.000000 2.771418 1.955929 1.921735 2.752973 3.073989 3.690708 2.568630 2.514306 3.664900 4.090751 1.146320 0.000000 3.678743 2.476448 2.375377 3.615311 4.103477 4.579137 2.748256 2.566347 4.486857 5.180890 1.381825 2.091993 0.000000 4.020289 2.682195 3.213916 4.390113 4.692789 4.786817 2.579372 3.460777 5.321931 5.766976 1.963837 2.383500 0.965015 0.000000 C6H7O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0636 AuxInfo=1/0/N:5,1,4,2,3,11,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3/rA:14C3C3C3C3C3HHHHHCHOH/rB:s1;;s3;s1s4;s1;s2;s3;s4;s5;s2s3;s11;s11;s13;/rC:;;;;;;;;;;;;;; 5.2273579 2.5973361 1.7756406 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 483 RedAO= T EigKep= 1.47D-06 NBF= 483 NBsUse= 483 1.00D-06 EigRej= -1.00D+00 NBFU= 483 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= 560 560 560 560 560 MxSgAt= 14 MxSgA2= 14. 1 open 1 1 1 -307.867555015605 -307.867555016 1 -0.0000 3.059678419718e+02 -1.268092709435e+03 3.732246706497e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4831194882 LenY= 4830880722 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. -0.0000 Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111 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. 4327 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4831838208 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 42 IRICut= 105 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 42 NMatS0= 42 NMatT0= 0 NMatD0= 42 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 98.08% of shell-pairs survive, threshold= 0.20 IRatSp=98. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.09D-14 2.22D-09 XBig12= 2.32D+02 6.05D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.09D-14 2.22D-09 XBig12= 5.40D+01 9.34D-01. 42 vectors produced by pass 2 Test12= 5.09D-14 2.22D-09 XBig12= 4.80D-01 8.15D-02. 42 vectors produced by pass 3 Test12= 5.09D-14 2.22D-09 XBig12= 2.84D-03 4.70D-03. 42 vectors produced by pass 4 Test12= 5.09D-14 2.22D-09 XBig12= 6.84D-06 2.06D-04. 42 vectors produced by pass 5 Test12= 5.09D-14 2.22D-09 XBig12= 8.47D-09 7.29D-06. 10 vectors produced by pass 6 Test12= 5.09D-14 2.22D-09 XBig12= 1.08D-11 2.52D-07. 3 vectors produced by pass 7 Test12= 5.09D-14 2.22D-09 XBig12= 1.47D-14 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 265 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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