Gaussian 16 GINC-EXP-1-46 CROIX DD ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 40 40 467 (5D, 7F) def2TZVPP 54 54 C1[X(C9H9O2)] C1[X(C9H9O2)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 140.0951 -1 1 AuxInfo=1/0/N:2,9,1,8,6,4,3,7,5,10,12/CRV:2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCC3C3C3C3C3O1HO1HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s7;s4s8;s7;s4;s5;s1;s3;s2;s9;s8;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/croix/job_18372795/Gau-592259.inp" -scrdir="/scratch/croix/job_18372795/" mem=30GB nprocshared=16 chk=DD.chk # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=t 1/8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,70=32201,71=1,72=20,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=10,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,70=32205,71=1,72=20,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/8=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 DD Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 2 3 13 19 4 15 20 5 7 14 6 9 11 6 12 18 8 10 9 17 16 1.3344 1.5027 1.07 1.07 1.5223 1.07 1.07 1.6016 1.514 1.0969 1.5188 1.5163 1.0994 1.3809 1.2483 1.0939 1.4802 1.2227 1.348 1.0952 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 13 1 1 1 4 4 15 1 1 1 5 5 7 2 2 2 6 6 9 3 3 6 4 4 5 3 3 8 7 7 9 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 13 19 13 19 19 4 15 20 15 20 20 5 7 14 7 14 14 6 9 11 9 11 11 6 12 12 5 18 18 8 10 10 9 17 17 8 16 16 118.0029 107.6477 107.6477 107.6477 107.6477 107.8778 116.0951 108.0755 108.0755 108.0755 108.0755 108.2124 110.9783 111.6112 112.772 107.6566 106.7022 106.8224 109.6571 107.5446 109.9552 110.9054 110.3319 108.3951 111.6853 116.0582 132.255 118.7427 119.3868 121.2075 118.5866 121.5996 119.8002 124.9687 114.3208 120.6895 123.9587 118.1105 117.9227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 13 13 13 19 19 19 2 2 2 13 13 13 19 19 19 1 1 1 15 15 15 20 20 20 1 1 7 7 14 14 1 1 5 5 14 14 2 2 9 9 11 11 2 2 6 6 11 11 3 3 12 12 3 3 10 10 7 7 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 2 2 2 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 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 8 8 8 8 9 9 9 9 4 15 20 4 15 20 4 15 20 5 7 14 5 7 14 5 7 14 6 9 11 6 9 11 6 9 11 6 12 6 12 6 12 8 10 8 10 8 10 5 18 5 18 5 18 8 16 8 16 8 16 4 18 4 18 9 17 9 17 4 16 4 16 1.0484 122.6009 -120.5041 123.0198 -115.4277 1.4672 -120.923 0.6295 117.5245 -45.6308 74.4554 -165.2859 -167.6022 -47.516 72.7427 76.3406 -163.5732 -43.3146 45.4335 -75.2521 166.915 -76.1191 163.1954 45.3625 166.986 46.3004 -71.5325 41.5405 -138.8567 -80.8714 98.7315 164.7603 -15.6369 -56.0869 125.2558 65.9334 -112.7239 -179.7783 1.5644 -48.073 141.1431 70.5538 -100.2301 -169.3279 19.8882 61.3075 -119.7528 -58.5884 120.3514 -179.8535 -0.9138 4.5945 175.204 -174.9235 -4.3139 -3.6036 178.0614 175.0785 -3.2565 0.1331 -178.8085 178.3687 -0.5729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 531 A 467 A 714 531 613.2070268069 20 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00848 0.01288 0.01354 0.01501 0.01948 0.02263 0.02385 0.02770 0.03928 0.04678 0.05084 0.05272 0.05486 0.05720 0.05903 0.06244 0.06374 0.07784 0.08716 0.08835 0.09301 0.10170 0.11472 0.14284 0.15960 0.16086 0.16194 0.17795 0.19331 0.22083 0.22977 0.25090 0.27751 0.28505 0.28679 0.29985 0.31507 0.32912 0.33125 0.33825 0.33891 0.34192 0.34442 0.34949 0.36788 0.37230 0.37252 0.37335 0.37968 0.46069 0.54168 0.83908 0.95000 -5.22449807e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.89666 2.91635 2.06779 2.06401 2.91749 2.06420 2.06858 2.94080 2.83726 2.06019 2.84894 2.84268 2.06399 2.59587 2.38323 2.05115 2.77486 2.31471 2.52997 2.05182 2.05768 1.98923 1.93355 1.91366 1.90905 1.85827 1.85381 1.93681 1.92200 1.93263 1.87289 1.92824 1.86915 1.93260 1.93951 1.90969 1.96312 1.86205 1.85290 1.91993 1.89570 1.88621 1.97430 1.91062 1.87463 1.97209 2.04062 2.27034 2.07455 2.08657 2.11894 2.07614 2.11789 2.08909 2.17044 2.00884 2.10360 2.18852 2.04407 2.05056 -0.00067 2.07052 -2.14871 2.16117 -2.05082 0.01313 -2.08151 -0.01031 2.05364 -0.84639 1.34867 -2.89400 -3.02139 -0.82633 1.21418 1.26559 -2.82254 -0.78203 0.85612 -1.31336 2.94120 -1.24447 2.86924 0.84062 3.00668 0.83721 -1.19142 0.83634 -2.28921 -1.34541 1.81222 2.91299 -0.21257 -1.07372 2.05549 1.10425 -2.04973 3.13453 -0.01945 -0.93401 2.29126 1.18927 -1.86864 -3.00416 0.22112 1.13875 -1.99280 -0.99810 2.15354 -3.10837 0.04327 0.05467 3.11097 -3.10561 -0.04931 -0.04892 3.11943 3.10485 -0.00998 0.01520 -3.13648 3.12866 -0.02301 -0.00000 -0.00008 -0.00004 -0.00004 -0.00009 -0.00004 -0.00004 -0.00000 -0.00003 0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00006 0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00028 0.00005 0.00007 0.00002 0.00005 0.00006 -0.00034 0.00001 -0.00003 0.00009 -0.00003 -0.00001 0.00009 0.00000 -0.00003 -0.00005 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00021 0.00013 -0.00005 -0.00008 -0.00021 -0.00002 0.00016 0.00016 -0.00032 0.00007 -0.00006 0.00008 -0.00001 -0.00021 -0.00004 0.00003 0.00015 -0.00016 0.00054 -0.00013 -0.00039 0.00021 -0.00006 0.00023 -0.00029 0.00008 -0.00024 -0.00005 0.00018 -0.00009 0.00006 0.00005 -0.00011 0.00004 0.00006 0.00027 -0.00014 -0.00014 -0.00050 -0.00081 -0.00069 -0.00042 -0.00072 -0.00060 -0.00047 -0.00078 -0.00065 0.00045 0.00044 0.00049 0.00022 0.00022 0.00026 0.00053 0.00053 0.00057 0.00052 0.00075 0.00060 0.00054 0.00076 0.00062 0.00076 0.00098 0.00084 -0.00039 -0.00060 -0.00040 -0.00061 -0.00058 -0.00078 -0.00042 -0.00035 -0.00036 -0.00029 -0.00025 -0.00018 -0.00052 0.00115 -0.00021 0.00147 -0.00040 0.00128 -0.00062 -0.00078 -0.00054 -0.00071 -0.00052 -0.00069 0.00044 -0.00129 0.00067 -0.00105 0.00025 0.00054 0.00018 0.00047 0.00036 0.00052 0.00005 0.00022 -0.00006 -0.00037 -0.00014 -0.00014 -0.00033 -0.00014 -0.00015 0.00028 -0.00003 0.00006 0.00009 0.00004 0.00003 -0.00008 -0.00000 0.00004 0.00003 -0.00003 0.00008 0.00001 0.00001 0.00004 -0.00045 -0.00020 -0.00002 0.00025 0.00043 0.00016 -0.00037 -0.00031 0.00021 0.00001 0.00030 0.00018 -0.00034 0.00034 -0.00007 0.00005 -0.00014 -0.00003 -0.00031 0.00012 0.00023 -0.00017 0.00017 -0.00011 0.00021 -0.00009 0.00017 0.00006 -0.00026 0.00009 -0.00017 0.00008 0.00013 -0.00003 -0.00010 -0.00024 0.00018 0.00006 -0.00010 0.00004 -0.00001 -0.00044 -0.00031 -0.00035 -0.00030 -0.00017 -0.00021 0.00026 0.00006 -0.00011 0.00083 0.00063 0.00046 0.00021 0.00001 -0.00016 -0.00014 -0.00019 -0.00029 0.00008 0.00003 -0.00007 -0.00041 -0.00046 -0.00056 -0.00035 -0.00033 0.00001 0.00003 0.00019 0.00021 0.00012 0.00014 0.00004 0.00006 -0.00002 -0.00000 0.00012 0.00044 -0.00015 0.00017 0.00009 0.00042 0.00013 -0.00007 0.00024 0.00005 0.00020 0.00000 0.00020 -0.00012 0.00018 -0.00014 -0.00002 0.00015 -0.00004 0.00013 -0.00014 0.00005 -0.00032 -0.00012 -0.00005 -0.00009 -0.00009 -0.00008 -0.00031 -0.00008 -0.00008 -0.00006 -0.00002 0.00003 0.00019 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00008 0.00001 0.00003 0.00002 -0.00023 -0.00007 -0.00007 0.00017 0.00022 0.00015 -0.00020 -0.00015 -0.00011 0.00008 0.00024 0.00025 -0.00035 0.00013 -0.00011 0.00008 0.00000 -0.00020 0.00023 -0.00001 -0.00016 0.00004 0.00011 0.00011 -0.00009 -0.00002 -0.00007 0.00000 -0.00009 0.00000 -0.00013 0.00013 0.00003 0.00001 -0.00004 0.00004 0.00004 -0.00007 -0.00060 -0.00077 -0.00070 -0.00086 -0.00103 -0.00096 -0.00077 -0.00095 -0.00087 0.00071 0.00050 0.00038 0.00105 0.00085 0.00072 0.00074 0.00053 0.00041 0.00038 0.00056 0.00031 0.00062 0.00079 0.00054 0.00035 0.00052 0.00028 -0.00074 -0.00092 -0.00040 -0.00058 -0.00039 -0.00057 -0.00030 -0.00021 -0.00031 -0.00022 -0.00028 -0.00018 -0.00041 0.00160 -0.00036 0.00164 -0.00030 0.00170 -0.00049 -0.00085 -0.00030 -0.00066 -0.00032 -0.00069 0.00064 -0.00140 0.00085 -0.00119 0.00023 0.00069 0.00014 0.00060 0.00021 0.00058 -0.00027 0.00010 2.89661 2.91626 2.06770 2.06393 2.91718 2.06412 2.06850 2.94073 2.83724 2.06022 2.84913 2.84269 2.06401 2.59587 2.38323 2.05116 2.77484 2.31467 2.53005 2.05182 2.05772 1.98924 1.93332 1.91359 1.90898 1.85843 1.85403 1.93696 1.92179 1.93248 1.87278 1.92831 1.86939 1.93286 1.93916 1.90983 1.96301 1.86213 1.85290 1.91973 1.89594 1.88620 1.97414 1.91066 1.87474 1.97221 2.04053 2.27032 2.07448 2.08658 2.11885 2.07614 2.11776 2.08921 2.17046 2.00885 2.10355 2.18856 2.04411 2.05049 -0.00127 2.06974 -2.14941 2.16031 -2.05186 0.01217 -2.08228 -0.01126 2.05277 -0.84568 1.34917 -2.89363 -3.02033 -0.82549 1.21490 1.26633 -2.82201 -0.78162 0.85650 -1.31280 2.94151 -1.24385 2.87003 0.84116 3.00703 0.83773 -1.19114 0.83560 -2.29014 -1.34581 1.81163 2.91260 -0.21314 -1.07402 2.05528 1.10394 -2.04995 3.13425 -0.01964 -0.93442 2.29286 1.18891 -1.86700 -3.00446 0.22282 1.13826 -1.99365 -0.99840 2.15288 -3.10869 0.04258 0.05531 3.10957 -3.10476 -0.05050 -0.04869 3.12011 3.10499 -0.00939 0.01541 -3.13590 3.12839 -0.02292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000020 0.001531 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.368128e-07 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 2 3 13 19 4 15 20 5 7 14 6 9 11 6 12 18 8 10 9 17 16 1.5328 1.5433 1.0942 1.0922 1.5439 1.0923 1.0946 1.5562 1.5014 1.0902 1.5076 1.5043 1.0922 1.3737 1.2612 1.0854 1.4684 1.2249 1.3388 1.0858 1.0889 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 13 1 1 1 4 4 15 1 1 1 5 5 7 2 2 2 6 6 9 3 3 6 4 4 5 3 3 8 7 7 9 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 13 19 13 19 19 4 15 20 15 20 20 5 7 14 7 14 14 6 9 11 9 11 11 6 12 12 5 18 18 8 10 10 9 17 17 8 16 16 113.9743 110.7842 109.6445 109.3804 106.4707 106.2155 110.9713 110.1223 110.7316 107.3087 110.4798 107.0946 110.7301 111.1258 109.4174 112.4786 106.6877 106.1634 110.0038 108.6159 108.0718 113.1193 109.4704 107.4087 112.9925 116.9188 130.0808 118.8629 119.5518 121.4062 118.9541 121.3461 119.6959 124.357 115.098 120.5272 125.3928 117.1164 117.4884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 13 13 13 19 19 19 2 2 2 13 13 13 19 19 19 1 1 1 15 15 15 20 20 20 1 1 7 7 14 14 1 1 5 5 14 14 2 2 9 9 11 11 2 2 6 6 11 11 3 3 12 12 3 3 10 10 7 7 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 2 2 2 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 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 8 8 8 8 9 9 9 4 15 20 4 15 20 4 15 20 5 7 14 5 7 14 5 7 14 6 9 11 6 9 11 6 9 11 6 12 6 12 6 12 8 10 8 10 8 10 5 18 5 18 5 18 8 16 8 16 8 16 4 18 4 18 9 17 9 17 4 16 4 -0.0386 118.632 -123.1121 123.8259 -117.5036 0.7523 -119.2615 -0.5909 117.665 -48.4943 77.273 -165.8142 -173.1128 -47.3454 69.5673 72.5129 -161.7198 -44.807 49.0518 -75.25 168.5184 -71.3029 164.3953 48.1638 172.2703 47.9684 -68.2631 47.919 -131.1621 -77.0864 103.8324 166.9018 -12.1793 -61.5194 117.7707 63.2691 -117.4408 179.5953 -1.1145 -53.5151 131.2795 68.1401 -107.0653 -172.1255 12.669 65.2455 -114.1789 -57.1866 123.389 -178.0964 2.4792 3.1324 178.2455 -177.9384 -2.8254 -2.8029 178.73 177.895 -0.5721 0.8706 -179.7069 179.259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:2,9,1,8,6,4,3,7,5,10,12/CRV:2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCC3C3C3C3C3O1HO1HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s7;s4s8;s7;s4;s5;s1;s3;s2;s9;s8;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.334395 0.000000 1.502728 2.433471 0.000000 2.425924 1.522316 2.709973 0.000000 2.558605 2.909379 1.601560 2.496197 0.000000 2.818093 2.485929 2.471118 1.518827 1.380935 0.000000 2.495241 3.114433 1.513987 3.043712 2.515562 3.122614 0.000000 3.052794 3.040047 2.574449 2.529822 3.119933 3.084314 1.480214 0.000000 3.038183 2.451212 2.986663 1.516343 3.122578 2.499943 2.509050 1.348007 0.000000 3.471304 4.267737 2.393126 4.261667 3.407822 4.226171 1.222691 2.341989 3.586580 0.000000 3.330062 2.160701 3.787971 1.099439 3.400124 2.162408 4.110131 3.393576 2.135473 5.319696 0.000000 3.580680 4.107399 2.424837 3.712828 1.248333 2.404928 3.261553 4.079314 4.256696 3.820119 4.545943 0.000000 1.070000 1.947107 2.092371 3.138375 3.466514 3.769597 2.601763 3.153054 3.369894 3.363662 4.003706 4.435217 0.000000 2.176527 3.352283 1.096858 3.781736 2.185824 3.352964 2.111029 3.459916 4.051697 2.472270 4.841622 2.483804 2.553561 0.000000 1.952312 1.070000 3.142525 2.114979 3.353334 2.824304 4.082150 4.076509 3.359071 5.220615 2.365644 4.449421 2.632145 3.919757 0.000000 4.041476 3.264019 4.083829 2.252637 4.121585 3.312779 3.480453 2.099865 1.098143 4.440479 2.381930 5.217240 4.286406 5.143289 4.064557 0.000000 4.051690 4.052322 3.530977 3.524372 4.102400 4.092199 2.173857 1.095155 2.126834 2.540355 4.262161 4.937632 3.973784 4.281743 5.101348 2.421383 0.000000 3.881977 3.418287 3.509143 2.265807 2.160760 1.093867 4.079233 3.899116 3.183894 5.119647 2.462753 2.788030 4.849634 4.305899 3.572073 3.753335 4.804495 0.000000 1.070000 1.947107 2.092371 3.124556 2.884116 3.246727 3.385420 4.088854 4.008759 4.247594 3.891073 3.697132 1.729954 2.373161 1.990803 4.997871 5.099963 4.210125 0.000000 1.952312 1.070000 3.129104 2.114979 3.847497 3.392616 3.440385 3.112213 2.536835 4.512659 2.531301 5.061638 1.990942 4.021965 1.733625 3.124454 3.951493 4.287151 2.645021 0.000000 C9H9O2(1-) 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 0 140.0951 AuxInfo=1/0/N:2,9,1,8,6,4,3,7,5,10,12/CRV:2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCC3C3C3C3C3O1HO1HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s7;s4s8;s7;s4;s5;s1;s3;s2;s9;s8;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.4491311 1.3625640 1.0353402 -19.15253 -19.08506 -10.26901 -10.21578 -10.21521 -10.19852 -10.19408 -10.18187 -10.16741 -10.16552 -10.13450 -1.02911 -0.95769 -0.86043 -0.78080 -0.73887 -0.70987 -0.62301 -0.60474 -0.54713 -0.50989 -0.49215 -0.46286 -0.45866 -0.43102 -0.41267 -0.40704 -0.38860 -0.37223 -0.36204 -0.35665 -0.33060 -0.31739 -0.31074 -0.30123 -0.27992 -0.24696 -0.22953 -0.17709 -0.14076 -0.01987 0.06775 0.09085 0.09267 0.10051 0.11071 0.12099 0.12728 0.13653 0.15315 0.15704 0.16008 0.18354 0.20093 0.20501 0.21974 0.23304 0.24314 0.25560 0.25948 0.26773 0.27818 0.28367 0.29320 0.30045 0.31492 0.31976 0.34813 0.35513 0.36546 0.36961 0.38103 0.38857 0.39254 0.40288 0.40526 0.41520 0.42661 0.42738 0.43837 0.45110 0.45693 0.46098 0.46962 0.47240 0.48029 0.48227 0.48532 0.49610 0.50922 0.51207 0.52839 0.53508 0.53589 0.55147 0.55701 0.56607 0.58402 0.58963 0.59617 0.60634 0.62698 0.63782 0.66091 0.66989 0.68778 0.70338 0.71308 0.74431 0.75336 0.76719 0.78377 0.79513 0.80328 0.81665 0.81843 0.82839 0.83409 0.85420 0.87029 0.87931 0.89700 0.89804 0.92692 0.93994 0.95234 0.96398 0.97958 0.99884 1.00523 1.01525 1.02250 1.04113 1.05078 1.05961 1.06955 1.08477 1.08955 1.10735 1.11344 1.12977 1.13901 1.15129 1.16867 1.18326 1.19227 1.20313 1.20792 1.22454 1.23836 1.24298 1.26519 1.26984 1.27840 1.29358 1.31441 1.33376 1.33580 1.35064 1.36048 1.37819 1.38701 1.39458 1.40455 1.42375 1.43103 1.44575 1.45605 1.47498 1.47654 1.49682 1.50316 1.52499 1.53107 1.53925 1.55388 1.56171 1.57513 1.58164 1.59535 1.61188 1.62716 1.64618 1.65173 1.68196 1.69545 1.70526 1.72329 1.73378 1.74628 1.75785 1.76846 1.77874 1.81486 1.84660 1.85831 1.86738 1.88399 1.90974 1.92593 1.94877 1.96122 1.98143 1.99373 2.02072 2.05891 2.10151 2.10707 2.11794 2.13154 2.16195 2.18770 2.19296 2.23372 2.24412 2.24775 2.30441 2.31059 2.32905 2.34168 2.36024 2.40185 2.41553 2.43433 2.44289 2.49147 2.50076 2.51956 2.53566 2.54447 2.56845 2.59261 2.60050 2.62081 2.63591 2.66152 2.66804 2.68130 2.69935 2.72407 2.73544 2.74562 2.78901 2.79294 2.80674 2.82158 2.83995 2.86180 2.88130 2.90747 2.91544 2.93230 2.94091 2.95058 2.97140 2.97577 2.98143 2.99137 3.00845 3.02433 3.04230 3.05646 3.06135 3.07890 3.08288 3.09036 3.09765 3.11774 3.12811 3.14963 3.16264 3.17306 3.18293 3.18484 3.21399 3.21636 3.23614 3.25002 3.25579 3.27184 3.27481 3.29047 3.30055 3.30274 3.32288 3.33666 3.34763 3.35237 3.35504 3.38409 3.39095 3.39599 3.41020 3.42254 3.42676 3.45158 3.45714 3.45941 3.47410 3.49679 3.51224 3.52100 3.53555 3.54540 3.56859 3.57012 3.58711 3.61095 3.62548 3.64059 3.64349 3.66219 3.68467 3.69085 3.71225 3.72794 3.73437 3.75912 3.76598 3.79123 3.79393 3.80563 3.81991 3.83028 3.84088 3.84932 3.87413 3.88590 3.90201 3.91877 3.92302 3.92951 3.94131 3.96900 4.00217 4.00659 4.01961 4.03527 4.04566 4.05980 4.06688 4.07420 4.08469 4.10578 4.11287 4.14475 4.15007 4.16362 4.17811 4.18204 4.18710 4.20120 4.22407 4.23903 4.25277 4.27006 4.27462 4.28912 4.30328 4.32454 4.35093 4.37496 4.39184 4.39507 4.41284 4.42063 4.44409 4.44515 4.46481 4.47366 4.50991 4.51174 4.52294 4.53457 4.54937 4.55789 4.60331 4.61137 4.63030 4.64607 4.66768 4.69567 4.70571 4.73097 4.74004 4.76104 4.77502 4.78919 4.80777 4.83210 4.87791 4.89702 4.92077 4.96257 4.98757 5.00214 5.02664 5.04752 5.06574 5.08789 5.10618 5.11862 5.14918 5.15970 5.17916 5.21559 5.23557 5.25013 5.27810 5.28244 5.29876 5.31211 5.32085 5.33329 5.36869 5.38665 5.39124 5.42228 5.44364 5.48641 5.52144 5.54189 5.56758 5.57925 5.61018 5.63274 5.65031 5.66897 5.69783 5.72404 5.74040 5.74697 5.82223 5.83908 5.87690 5.88550 5.89360 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4.411137 2.328916 5.257109 4.408161 5.096135 4.046358 0.000000 4.081341 4.099138 3.511245 3.506911 4.142498 4.125654 2.165093 1.085775 2.109038 2.537058 4.215362 5.053959 4.053917 4.249234 5.159340 2.393209 0.000000 3.898597 3.378453 3.471532 2.250586 2.149201 1.085423 4.120845 3.979277 3.241608 5.200327 2.418320 2.751967 4.917004 4.258131 3.449982 3.829273 4.901118 0.000000 1.092226 2.160617 2.128484 3.255948 2.842076 3.281987 3.402323 4.147086 4.094854 4.213096 4.061124 3.591170 1.748653 2.352446 2.275850 5.076839 5.141230 4.192687 0.000000 2.176192 1.094646 3.332133 2.182740 3.945952 3.450167 3.624870 3.260490 2.630629 4.675372 2.544469 5.167760 2.308667 4.221817 1.759088 3.136972 4.067814 4.294469 2.883910 0.000000 C9H9O2(1-) 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 0 140.0951 AuxInfo=1/0/N:2,9,1,8,6,4,3,7,5,10,12/CRV:2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCC3C3C3C3C3O1HO1HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s7;s4s8;s7;s4;s5;s1;s3;s2;s9;s8;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.4227088 1.3439627 1.0099422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 8 1 8 1 1 1 1 1 1 1 1 -0.129794648 0.036111213 0.061981855 0.134713186 -0.039962288 -0.064219301 -0.013376935 0.008647714 -0.030300957 -0.006740750 0.002176456 -0.017106022 0.002238942 -0.018273077 0.011790851 0.001812827 0.004145785 -0.000633963 0.006038742 0.006371044 0.000425011 0.002857221 -0.003668838 -0.000174757 -0.004865396 0.000623387 -0.001509631 -0.001641981 -0.002130105 0.000248205 -0.005081227 0.000049899 0.001957745 -0.001729220 0.009024358 -0.003661265 -0.014089786 -0.006773884 0.016952752 0.004495599 -0.002473053 -0.001393023 0.020800712 0.003831405 0.000039939 -0.002984251 0.003712323 0.003911325 0.003362342 0.004494198 0.002254397 -0.002278131 -0.002318166 0.003629595 -0.009371187 0.012273716 0.014321406 0.015633942 -0.015862090 0.001485839 0.134713186 0.028920060 9 -498.538391662 PT23480.200S Thu Jan 5 14:13:10 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C O H O H H H H H H H H -0.229391 -0.143560 0.295887 0.295788 0.072782 -0.625495 0.096805 -0.238844 -0.195685 -0.375874 0.057473 -0.533925 0.057006 -0.001131 0.057859 0.118156 0.103608 0.053895 0.073916 0.060731 -1.00000 -19.15422 -19.08069 -10.26981 -10.21414 -10.21104 -10.19876 -10.19438 -10.19239 -10.19090 -10.18401 -10.13140 -1.03028 -0.94941 -0.84202 -0.76819 -0.74235 -0.69847 -0.62265 -0.60903 -0.55618 -0.50326 -0.49182 -0.46448 -0.43909 -0.42533 -0.40731 -0.40347 -0.38967 -0.36696 -0.36190 -0.35427 -0.33452 -0.32093 -0.30713 -0.29791 -0.28949 -0.24996 -0.23195 -0.17812 -0.14012 -0.02086 0.06973 0.08929 0.09373 0.10314 0.11045 0.11970 0.12722 0.13446 0.15209 0.15311 0.15805 0.18031 0.19549 0.20627 0.21452 0.23251 0.23862 0.24864 0.26197 0.26648 0.27394 0.27788 0.29591 0.30063 0.31318 0.32254 0.34710 0.34860 0.35999 0.36461 0.38345 0.38660 0.39108 0.40182 0.40833 0.41592 0.42644 0.43165 0.43730 0.44247 0.45205 0.45501 0.46243 0.47049 0.47273 0.47901 0.48492 0.49125 0.49962 0.50140 0.51642 0.52060 0.52647 0.53207 0.54597 0.55355 0.56820 0.57708 0.58788 0.59944 0.62206 0.63212 0.65829 0.67022 0.69230 0.70828 0.71518 0.73629 0.75099 0.75858 0.77908 0.79231 0.79733 0.81080 0.82063 0.82770 0.83532 0.84485 0.86370 0.88724 0.89111 0.90322 0.92914 0.93634 0.94776 0.95922 0.96611 0.99328 0.99973 1.00137 1.01860 1.03423 1.03832 1.05109 1.06571 1.07306 1.09619 1.09718 1.11353 1.12042 1.12684 1.14460 1.16066 1.17033 1.18040 1.18950 1.19908 1.20806 1.21781 1.23272 1.25478 1.26377 1.27463 1.28045 1.31048 1.32716 1.33692 1.34669 1.34897 1.36730 1.37723 1.38589 1.40561 1.41833 1.42729 1.43974 1.44866 1.45338 1.47710 1.48821 1.50048 1.52468 1.52718 1.54011 1.54460 1.55128 1.56771 1.57009 1.58980 1.60026 1.61800 1.62722 1.65162 1.67625 1.68524 1.70491 1.70899 1.72769 1.73681 1.74332 1.75422 1.77172 1.79441 1.82815 1.84121 1.86467 1.87339 1.89946 1.91904 1.93711 1.95156 1.96907 1.98541 2.02164 2.04577 2.07887 2.09925 2.11878 2.12680 2.15393 2.15713 2.18754 2.19578 2.20905 2.24692 2.28894 2.30495 2.31686 2.32952 2.35600 2.37767 2.41389 2.43427 2.45126 2.47785 2.49117 2.51684 2.53282 2.55247 2.55642 2.58722 2.60370 2.61402 2.63370 2.64792 2.65210 2.67134 2.69186 2.71348 2.73005 2.75085 2.76250 2.76995 2.78345 2.81819 2.82586 2.84945 2.86945 2.88177 2.90844 2.91305 2.93034 2.93474 2.94667 2.96420 2.97729 2.98373 2.99506 3.01214 3.03412 3.05128 3.05498 3.06871 3.07990 3.09294 3.10556 3.12290 3.12693 3.14601 3.15335 3.16677 3.17239 3.18008 3.21021 3.21361 3.22985 3.23758 3.23982 3.25993 3.26580 3.27560 3.28703 3.28929 3.29862 3.32115 3.32945 3.34108 3.36226 3.36413 3.37800 3.39225 3.39796 3.40639 3.41580 3.43187 3.43559 3.46023 3.46972 3.47692 3.48215 3.49251 3.51371 3.51691 3.53978 3.56090 3.57700 3.59498 3.60976 3.61142 3.62840 3.64958 3.65631 3.67637 3.69278 3.71604 3.72517 3.72995 3.74486 3.75882 3.77403 3.78623 3.79948 3.81685 3.82008 3.83581 3.85031 3.86808 3.88261 3.89185 3.89833 3.91578 3.92681 3.93958 3.97168 3.98163 4.00326 4.01187 4.02321 4.02839 4.03723 4.05909 4.06400 4.07604 4.09159 4.11065 4.12470 4.13482 4.14814 4.16266 4.17940 4.18831 4.19998 4.21816 4.24239 4.25710 4.27029 4.27191 4.28482 4.30862 4.31591 4.34254 4.35542 4.36586 4.38432 4.40141 4.40377 4.41089 4.43895 4.45116 4.47404 4.48030 4.49315 4.52474 4.53596 4.56199 4.57260 4.58348 4.60153 4.62725 4.65147 4.68239 4.68459 4.70564 4.71612 4.73205 4.74180 4.77960 4.79981 4.83396 4.85527 4.88239 4.88482 4.90575 4.94958 4.98249 5.00099 5.01936 5.03752 5.05924 5.07029 5.10301 5.11805 5.12911 5.13604 5.15814 5.17999 5.20260 5.21682 5.24302 5.27831 5.28049 5.29271 5.31359 5.32880 5.34275 5.35551 5.37028 5.40229 5.41360 5.44209 5.47710 5.50083 5.54756 5.58739 5.59354 5.62191 5.65493 5.67835 5.69775 5.70386 5.71820 5.72843 5.78166 5.80597 5.86625 5.88053 5.91678 5.95679 6.14448 6.20356 6.23793 6.45896 6.47035 6.48277 6.52483 6.67452 6.71306 6.73853 6.79809 6.88975 6.95038 7.15707 7.18422 7.19103 7.24252 22.84971 22.97152 23.30019 23.32621 23.37220 23.46771 23.66633 23.67469 23.71218 44.09563 44.18327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C O H O H H H H H H H H -0.238978 -0.155753 0.313955 0.277263 0.066313 -0.614918 0.093701 -0.232155 -0.190495 -0.375836 0.057114 -0.555042 0.069052 -0.006258 0.063708 0.117810 0.105059 0.059966 0.079791 0.065702 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6762 -8.3763 2.5022 9.4836 -83.4600 -88.3154 -69.0278 -2.7418 0.6775 7.3375 -3.1923 -8.0477 11.2400 -2.7418 0.6775 7.3375 31.2239 -64.4273 7.3091 -0.8583 -0.7751 -2.6185 -3.8011 -4.7991 10.1521 1.2348 -894.1034 -880.8736 -441.9306 -25.1400 5.7402 2.4445 49.1963 -0.0488 8.6651 -250.0250 -194.5174 -189.0133 6.2416 -2.7612 0.7826 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -498.5383917 9.067E-9 3.915E-5 -1.582377,-6.9740074,8.5563844,-0.9915926,-1.0621935,5.0511643 C01 [X(C9H9O2)] 2.2009326 -2.855897 0.95975 -0.000096221 0.000046569 0.000036390 0.000053492 -0.000031429 -0.000074236 0.000052021 -0.000003140 0.000071856 -0.000006118 -0.000100523 0.000070660 0.000029459 0.000048608 -0.000024996 0.000029552 0.000054319 0.000078632 -0.000016964 -0.000018676 -0.000014095 -0.000027477 0.000008020 0.000042466 0.000040614 -0.000034348 0.000005649 0.000042783 0.000064680 -0.000000818 0.000007703 -0.000006665 0.000002848 0.000002493 -0.000039243 -0.000021907 0.000019134 0.000006024 -0.000067313 -0.000013660 0.000025086 -0.000018927 -0.000055711 0.000007853 -0.000023559 -0.000019955 -0.000019226 -0.000007906 -0.000015667 0.000005484 -0.000000844 -0.000015982 -0.000018352 -0.000042288 0.000028331 -0.000029356 -0.000026507 -0.000037827 0.000034315 0.000014893 140.0951 AuxInfo=1/0/N:2,9,1,8,6,4,3,7,5,10,12/CRV:2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCC3C3C3C3C3O1HO1HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s7;s4s8;s7;s4;s5;s1;s3;s2;s9;s8;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-46 CROIX DD ES64L-G16RevC.01 54 C1[X(C9H9O2)] RPBE1PBE def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:2,9,1,8,6,4,3,7,5,10,12/CRV:2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCC3C3C3C3C3O1HO1HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s7;s4s8;s7;s4;s5;s1;s3;s2;s9;s8;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; DD Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 2 3 13 19 4 15 20 5 7 14 6 9 11 6 12 18 8 10 9 17 16 1.5328 1.5433 1.0942 1.0922 1.5439 1.0923 1.0946 1.5562 1.5014 1.0902 1.5076 1.5043 1.0922 1.3737 1.2612 1.0854 1.4684 1.2249 1.3388 1.0858 1.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 13 1 1 1 4 4 15 1 1 1 5 5 7 2 2 2 6 6 9 3 3 6 4 4 5 3 3 8 7 7 9 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 13 19 13 19 19 4 15 20 15 20 20 5 7 14 7 14 14 6 9 11 9 11 11 6 12 12 5 18 18 8 10 10 9 17 17 8 16 16 113.9743 110.7842 109.6445 109.3804 106.4707 106.2155 110.9713 110.1223 110.7316 107.3087 110.4798 107.0946 110.7301 111.1258 109.4174 112.4786 106.6877 106.1634 110.0038 108.6159 108.0718 113.1193 109.4704 107.4087 112.9925 116.9188 130.0808 118.8629 119.5518 121.4062 118.9541 121.3461 119.6959 124.357 115.098 120.5272 125.3928 117.1164 117.4884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 13 13 13 19 19 19 2 2 2 13 13 13 19 19 19 1 1 1 15 15 15 20 20 20 1 1 7 7 14 14 1 1 5 5 14 14 2 2 9 9 11 11 2 2 6 6 11 11 3 3 12 12 3 3 10 10 7 7 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 2 2 2 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 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 8 8 8 8 9 9 9 9 4 15 20 4 15 20 4 15 20 5 7 14 5 7 14 5 7 14 6 9 11 6 9 11 6 9 11 6 12 6 12 6 12 8 10 8 10 8 10 5 18 5 18 5 18 8 16 8 16 8 16 4 18 4 18 9 17 9 17 4 16 4 16 -0.0386 118.632 -123.1121 123.8259 -117.5036 0.7523 -119.2615 -0.5909 117.665 -48.4943 77.273 -165.8142 -173.1128 -47.3454 69.5673 72.5129 -161.7198 -44.807 49.0518 -75.25 168.5184 -71.3029 164.3953 48.1638 172.2703 47.9684 -68.2631 47.919 -131.1621 -77.0864 103.8324 166.9018 -12.1793 -61.5194 117.7707 63.2691 -117.4408 179.5953 -1.1145 -53.5151 131.2795 68.1401 -107.0653 -172.1255 12.669 65.2455 -114.1789 -57.1866 123.389 -178.0964 2.4792 3.1324 178.2455 -177.9384 -2.8254 -2.8029 178.73 177.895 -0.5721 0.8706 -179.7069 179.259 -1.3185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00269 0.00529 0.00772 0.01220 0.01790 0.02040 0.02278 0.02749 0.03005 0.03635 0.03830 0.04013 0.04150 0.04313 0.04535 0.04744 0.05647 0.06683 0.06848 0.07220 0.07967 0.08346 0.09134 0.10013 0.10296 0.10949 0.11940 0.15823 0.16639 0.18305 0.19298 0.21860 0.22842 0.24381 0.25054 0.25896 0.26711 0.27012 0.30906 0.31960 0.32788 0.33063 0.33445 0.33668 0.33963 0.34288 0.34827 0.35474 0.35644 0.40984 0.54203 0.64288 0.79066 Angle between quadratic step and forces= 79.09 degrees. 1 2 3 0.00713448 0.00003440 0.00000000 0.00002781 0.00000718 0.00000718 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.89666 2.91635 2.06779 2.06401 2.91749 2.06420 2.06858 2.94080 2.83726 2.06019 2.84894 2.84268 2.06399 2.59587 2.38323 2.05115 2.77486 2.31471 2.52997 2.05182 2.05768 1.98923 1.93355 1.91366 1.90905 1.85827 1.85381 1.93681 1.92200 1.93263 1.87289 1.92824 1.86915 1.93260 1.93951 1.90969 1.96312 1.86205 1.85290 1.91993 1.89570 1.88621 1.97430 1.91062 1.87463 1.97209 2.04062 2.27034 2.07455 2.08657 2.11894 2.07614 2.11789 2.08909 2.17044 2.00884 2.10360 2.18852 2.04407 2.05056 -0.00067 2.07052 -2.14871 2.16117 -2.05082 0.01313 -2.08151 -0.01031 2.05364 -0.84639 1.34867 -2.89400 -3.02139 -0.82633 1.21418 1.26559 -2.82254 -0.78203 0.85612 -1.31336 2.94120 -1.24447 2.86924 0.84062 3.00668 0.83721 -1.19142 0.83634 -2.28921 -1.34541 1.81222 2.91299 -0.21257 -1.07372 2.05549 1.10425 -2.04973 3.13453 -0.01945 -0.93401 2.29126 1.18927 -1.86864 -3.00416 0.22112 1.13875 -1.99280 -0.99810 2.15354 -3.10837 0.04327 0.05467 3.11097 -3.10561 -0.04931 -0.04892 3.11943 3.10485 -0.00998 0.01520 -3.13648 3.12866 -0.02301 -0.00000 -0.00008 -0.00004 -0.00004 -0.00009 -0.00004 -0.00004 -0.00000 -0.00003 0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00006 0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00010 -0.00017 -0.00012 -0.00050 -0.00019 -0.00007 0.00047 -0.00014 -0.00000 0.00006 0.00010 0.00006 -0.00023 -0.00008 0.00004 0.00047 -0.00015 -0.00012 0.00003 0.00001 0.00040 -0.00075 -0.00027 -0.00056 0.00120 0.00004 -0.00017 0.00002 -0.00052 -0.00087 0.00108 0.00048 0.00218 -0.00032 0.00090 -0.00283 -0.00016 0.00025 -0.00168 -0.00069 0.00004 0.00245 -0.00029 0.00013 -0.00029 0.00018 0.00014 0.00066 -0.00009 -0.00035 -0.00035 0.00049 -0.00015 0.00019 -0.00016 -0.00005 -0.00020 0.00019 0.00001 -0.01415 -0.01532 -0.01505 -0.01519 -0.01637 -0.01609 -0.01575 -0.01692 -0.01665 0.01038 0.00807 0.00873 0.01152 0.00921 0.00987 0.01111 0.00881 0.00947 0.00908 0.00758 0.00777 0.00970 0.00820 0.00839 0.00905 0.00755 0.00775 -0.00006 -0.00187 0.00082 -0.00100 0.00213 0.00032 0.01021 0.00942 0.01070 0.00991 0.00916 0.00837 0.00116 -0.00165 0.00074 -0.00206 0.00229 -0.00051 0.00550 0.00565 0.00650 0.00665 0.00526 0.00541 -0.00450 -0.00163 -0.00239 0.00048 -0.01060 -0.00954 -0.00983 -0.00877 -0.00005 -0.00020 -0.00116 -0.00131 0.00015 -0.00011 -0.00017 -0.00012 -0.00050 -0.00019 -0.00007 0.00047 -0.00014 -0.00000 0.00007 0.00010 0.00006 -0.00023 -0.00008 0.00004 0.00047 -0.00015 -0.00011 0.00003 0.00001 0.00037 -0.00075 -0.00026 -0.00055 0.00121 0.00004 -0.00020 0.00003 -0.00052 -0.00086 0.00109 0.00047 0.00218 -0.00033 0.00090 -0.00284 -0.00016 0.00025 -0.00168 -0.00070 0.00005 0.00245 -0.00029 0.00013 -0.00031 0.00019 0.00015 0.00065 -0.00009 -0.00035 -0.00038 0.00051 -0.00014 0.00018 -0.00016 -0.00004 -0.00021 0.00020 0.00001 -0.01415 -0.01533 -0.01505 -0.01520 -0.01637 -0.01609 -0.01575 -0.01692 -0.01664 0.01038 0.00806 0.00873 0.01152 0.00921 0.00987 0.01112 0.00880 0.00947 0.00908 0.00758 0.00777 0.00970 0.00820 0.00840 0.00905 0.00755 0.00774 -0.00006 -0.00188 0.00082 -0.00099 0.00213 0.00032 0.01022 0.00943 0.01070 0.00991 0.00916 0.00837 0.00116 -0.00164 0.00073 -0.00207 0.00229 -0.00051 0.00549 0.00564 0.00650 0.00665 0.00526 0.00541 -0.00451 -0.00163 -0.00239 0.00048 -0.01060 -0.00954 -0.00983 -0.00877 -0.00006 -0.00021 -0.00116 -0.00131 2.89681 2.91624 2.06763 2.06389 2.91698 2.06401 2.06851 2.94126 2.83712 2.06019 2.84900 2.84278 2.06404 2.59564 2.38315 2.05120 2.77533 2.31456 2.52986 2.05185 2.05769 1.98959 1.93280 1.91340 1.90850 1.85947 1.85385 1.93662 1.92202 1.93212 1.87203 1.92933 1.86962 1.93478 1.93918 1.91060 1.96029 1.86189 1.85315 1.91825 1.89501 1.88626 1.97676 1.91032 1.87476 1.97179 2.04081 2.27049 2.07520 2.08648 2.11859 2.07576 2.11840 2.08895 2.17062 2.00868 2.10355 2.18831 2.04426 2.05057 -0.01483 2.05519 -2.16376 2.14597 -2.06720 -0.00296 -2.09726 -0.02724 2.03700 -0.83601 1.35673 -2.88528 -3.00987 -0.81713 1.22405 1.27670 -2.81374 -0.77256 0.86519 -1.30578 2.94898 -1.23477 2.87744 0.84901 3.01573 0.84476 -1.18367 0.83628 -2.29109 -1.34459 1.81122 2.91512 -0.21225 -1.06350 2.06492 1.11495 -2.03982 -3.13950 -0.01108 -0.93285 2.28962 1.19000 -1.87071 -3.00187 0.22060 1.14424 -1.98716 -0.99159 2.16019 -3.10311 0.04868 0.05017 3.10934 -3.10800 -0.04883 -0.05952 3.10988 3.09503 -0.01876 0.01514 -3.13668 3.12750 -0.02432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000020 0.025650 0.007135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.497945e-06 def2TZVPP (5D, 7F) 531 A 467 A 467 714 531 40 40 607.6460939358 20 20 20 1.00e+00 60 F 0.000000 1.532847 0.000000 1.543265 2.579475 0.000000 2.535171 1.543867 2.712649 0.000000 2.550221 2.959729 1.556202 2.481768 0.000000 2.863643 2.499755 2.445153 1.507594 1.373674 0.000000 2.511202 3.223034 1.501413 3.038825 2.542180 3.138725 0.000000 3.102208 3.111495 2.558324 2.527472 3.152348 3.117664 1.468393 0.000000 3.108145 2.475705 2.958737 1.504281 3.121997 2.513290 2.483438 1.338803 0.000000 3.439774 4.363145 2.380754 4.260874 3.467148 4.267264 1.224891 2.332081 3.566122 0.000000 3.456998 2.150030 3.789507 1.092216 3.374450 2.136229 4.089901 3.368168 2.106875 5.302100 0.000000 3.554086 4.156073 2.406100 3.702548 1.261150 2.389218 3.351376 4.169518 4.291273 3.970776 4.510859 0.000000 1.094229 2.176539 2.167890 3.299369 3.493531 3.856802 2.656714 3.259598 3.507851 3.330157 4.187894 4.444008 0.000000 2.165386 3.493532 1.090208 3.780523 2.141187 3.324160 2.086654 3.430320 4.014319 2.442185 4.842560 2.452337 2.555219 0.000000 2.166761 1.092328 3.294889 2.140137 3.374308 2.798832 4.196758 4.154352 3.391410 5.331122 2.365375 4.441707 2.888510 4.083667 0.000000 4.095606 3.233999 4.046509 2.222993 4.121536 3.325971 3.445821 2.079373 1.088878 4.411137 2.328916 5.257109 4.408161 5.096135 4.046358 0.000000 4.081341 4.099138 3.511245 3.506911 4.142498 4.125654 2.165093 1.085775 2.109038 2.537058 4.215362 5.053959 4.053917 4.249234 5.159340 2.393209 0.000000 3.898597 3.378453 3.471532 2.250586 2.149201 1.085423 4.120845 3.979277 3.241608 5.200327 2.418320 2.751967 4.917004 4.258131 3.449982 3.829273 4.901118 0.000000 1.092226 2.160617 2.128484 3.255948 2.842076 3.281987 3.402323 4.147086 4.094854 4.213096 4.061124 3.591170 1.748653 2.352446 2.275850 5.076839 5.141230 4.192687 0.000000 2.176192 1.094646 3.332133 2.182740 3.945952 3.450167 3.624870 3.260490 2.630629 4.675372 2.544469 5.167760 2.308667 4.221817 1.759088 3.136972 4.067814 4.294469 2.883910 0.000000 C9H9O2(1-) 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 0 140.0951 AuxInfo=1/0/N:2,9,1,8,6,4,3,7,5,10,12/CRV:2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:20CCCCC3C3C3C3C3O1HO1HHHHHHHH/rB:s1;s1;s2;s3;s4s5;s3;s7;s4s8;s7;s4;s5;s1;s3;s2;s9;s8;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.4227088 1.3439627 1.0099422 2 -498.538391662 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.71D-14 1.59D-09 XBig12= 1.39D+02 7.45D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.71D-14 1.59D-09 XBig12= 2.96D+01 9.69D-01. 60 vectors produced by pass 2 Test12= 2.71D-14 1.59D-09 XBig12= 5.16D-01 8.28D-02. 60 vectors produced by pass 3 Test12= 2.71D-14 1.59D-09 XBig12= 3.10D-03 7.94D-03. 60 vectors produced by pass 4 Test12= 2.71D-14 1.59D-09 XBig12= 1.11D-05 3.88D-04. 59 vectors produced by pass 5 Test12= 2.71D-14 1.59D-09 XBig12= 3.00D-08 1.45D-05. 30 vectors produced by pass 6 Test12= 2.71D-14 1.59D-09 XBig12= 7.15D-11 8.35D-07. 3 vectors produced by pass 7 Test12= 2.71D-14 1.59D-09 XBig12= 1.38D-13 3.87D-08. 1 vectors produced by pass 8 Test12= 2.71D-14 1.59D-09 XBig12= 4.77D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 393 with 63 vectors. Isotropic polarizability for W= 0.000000 149.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10933.100S Thu Jan 5 14:31:35 2023 -19.15422 -19.08069 -10.26981 -10.21414 -10.21104 -10.19876 -10.19438 -10.19239 -10.19090 -10.18401 -10.13140 -1.03028 -0.94941 -0.84202 -0.76819 -0.74235 -0.69847 -0.62265 -0.60903 -0.55618 -0.50326 -0.49182 -0.46448 -0.43909 -0.42533 -0.40731 -0.40347 -0.38967 -0.36696 -0.36190 -0.35427 -0.33452 -0.32093 -0.30713 -0.29791 -0.28949 -0.24996 -0.23195 -0.17812 -0.14012 -0.02086 0.06973 0.08929 0.09373 0.10314 0.11045 0.11970 0.12722 0.13446 0.15209 0.15311 0.15805 0.18031 0.19549 0.20627 0.21452 0.23251 0.23862 0.24864 0.26197 0.26648 0.27394 0.27788 0.29591 0.30063 0.31318 0.32254 0.34710 0.34860 0.35999 0.36461 0.38345 0.38660 0.39108 0.40182 0.40833 0.41592 0.42644 0.43165 0.43730 0.44247 0.45205 0.45501 0.46243 0.47049 0.47273 0.47901 0.48492 0.49125 0.49962 0.50140 0.51642 0.52060 0.52647 0.53207 0.54597 0.55355 0.56820 0.57708 0.58788 0.59944 0.62206 0.63212 0.65829 0.67022 0.69230 0.70828 0.71518 0.73629 0.75099 0.75858 0.77908 0.79231 0.79733 0.81080 0.82063 0.82770 0.83532 0.84485 0.86370 0.88724 0.89111 0.90322 0.92914 0.93634 0.94776 0.95922 0.96611 0.99328 0.99973 1.00137 1.01860 1.03423 1.03832 1.05109 1.06571 1.07306 1.09619 1.09718 1.11353 1.12042 1.12684 1.14460 1.16066 1.17033 1.18040 1.18950 1.19908 1.20806 1.21781 1.23272 1.25478 1.26377 1.27463 1.28045 1.31048 1.32716 1.33692 1.34669 1.34897 1.36730 1.37723 1.38589 1.40561 1.41833 1.42729 1.43974 1.44866 1.45338 1.47710 1.48821 1.50048 1.52468 1.52718 1.54011 1.54460 1.55128 1.56771 1.57009 1.58980 1.60026 1.61800 1.62722 1.65162 1.67625 1.68524 1.70491 1.70899 1.72769 1.73681 1.74332 1.75422 1.77172 1.79441 1.82815 1.84121 1.86467 1.87339 1.89946 1.91904 1.93711 1.95156 1.96907 1.98541 2.02164 2.04577 2.07887 2.09925 2.11878 2.12680 2.15393 2.15713 2.18754 2.19578 2.20905 2.24692 2.28894 2.30495 2.31686 2.32952 2.35600 2.37767 2.41389 2.43427 2.45126 2.47785 2.49117 2.51684 2.53282 2.55247 2.55642 2.58722 2.60370 2.61402 2.63370 2.64792 2.65210 2.67134 2.69186 2.71348 2.73005 2.75085 2.76250 2.76995 2.78345 2.81819 2.82586 2.84945 2.86945 2.88177 2.90844 2.91305 2.93034 2.93474 2.94667 2.96420 2.97729 2.98373 2.99506 3.01214 3.03412 3.05128 3.05498 3.06871 3.07990 3.09294 3.10556 3.12290 3.12693 3.14601 3.15335 3.16677 3.17239 3.18008 3.21021 3.21361 3.22985 3.23758 3.23982 3.25993 3.26580 3.27560 3.28703 3.28929 3.29862 3.32115 3.32945 3.34108 3.36226 3.36413 3.37800 3.39225 3.39796 3.40639 3.41580 3.43187 3.43559 3.46023 3.46972 3.47692 3.48215 3.49251 3.51371 3.51691 3.53978 3.56090 3.57700 3.59498 3.60976 3.61142 3.62840 3.64958 3.65631 3.67637 3.69278 3.71604 3.72517 3.72995 3.74486 3.75882 3.77403 3.78623 3.79948 3.81685 3.82008 3.83581 3.85031 3.86808 3.88261 3.89185 3.89833 3.91578 3.92681 3.93958 3.97168 3.98163 4.00326 4.01187 4.02321 4.02839 4.03723 4.05909 4.06400 4.07604 4.09159 4.11065 4.12470 4.13482 4.14814 4.16266 4.17940 4.18831 4.19998 4.21816 4.24239 4.25710 4.27029 4.27191 4.28482 4.30862 4.31591 4.34254 4.35542 4.36586 4.38432 4.40141 4.40377 4.41089 4.43895 4.45116 4.47404 4.48030 4.49315 4.52474 4.53596 4.56199 4.57260 4.58348 4.60153 4.62725 4.65147 4.68239 4.68459 4.70564 4.71612 4.73205 4.74180 4.77960 4.79981 4.83396 4.85527 4.88239 4.88482 4.90575 4.94958 4.98249 5.00099 5.01936 5.03752 5.05924 5.07029 5.10301 5.11805 5.12911 5.13604 5.15814 5.17999 5.20260 5.21682 5.24302 5.27831 5.28049 5.29271 5.31359 5.32880 5.34275 5.35551 5.37028 5.40229 5.41360 5.44209 5.47710 5.50083 5.54756 5.58739 5.59354 5.62191 5.65493 5.67835 5.69775 5.70386 5.71820 5.72843 5.78166 5.80597 5.86625 5.88053 5.91678 5.95679 6.14448 6.20356 6.23793 6.45896 6.47035 6.48277 6.52483 6.67452 6.71306 6.73853 6.79809 6.88975 6.95038 7.15707 7.18422 7.19103 7.24252 22.84971 22.97152 23.30019 23.32621 23.37220 23.46771 23.66633 23.67469 23.71218 44.09563 44.18327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C O H O H H H H H H H H -0.238978 -0.155753 0.313955 0.277263 0.066314 -0.614918 0.093701 -0.232155 -0.190496 -0.375836 0.057114 -0.555042 0.069052 -0.006258 0.063708 0.117810 0.105059 0.059967 0.079791 0.065702 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 12 C C C C C C C C C O O -0.090134 -0.026343 0.307696 0.334377 0.066314 -0.554951 0.093701 -0.127096 -0.072686 -0.375836 -0.555042 -1.00000 171.814 -7.748 149.531 -10.525 7.019 127.983 201.662 -16.196 167.351 -14.390 6.110 135.635 -36.8922 -20.7420 -0.0011 -0.0005 0.0004 21.6125 44.1934 145.9761 160.3724 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.1480 145.7944 160.2267 264.7407 315.4456 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