Gaussian 16 GINC-EXP-9-01 CROIX Z-n ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 40 40 481 (5D, 7F) def2TZVPP 57 57 C1[X(C9H10O2)] C1[X(C9H10O2)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 140.0951 0 1 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:21CCCCHC3C3HHCC3C3O1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;s10;/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_18372837/Gau-174583.inp" -scrdir="/scratch/croix/job_18372837/" mem=30GB nprocshared=16 chk=Z_n.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 Z-n Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 3 4 4 6 6 7 7 10 10 10 11 12 2 4 5 19 6 9 11 4 7 8 10 18 20 12 16 12 13 11 17 21 14 15 1.5099 1.3354 1.07 1.07 1.498 1.0978 1.5922 1.5065 1.5247 1.0993 1.5164 1.07 1.07 1.3488 1.0963 1.4851 1.2243 1.388 1.07 1.07 1.245 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 1 6 6 9 4 4 4 7 7 8 1 1 1 3 3 18 2 2 12 3 3 12 3 3 3 11 11 17 2 2 10 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 4 5 19 5 19 19 6 9 11 9 11 11 7 8 10 8 10 10 3 18 20 18 20 20 12 16 16 12 13 13 11 17 21 17 21 21 10 14 14 7 15 15 117.7658 107.7015 107.7015 107.7015 107.7015 107.9186 109.6038 111.6725 110.1577 110.4458 108.0386 106.8257 111.7929 111.2163 111.3403 106.0483 104.4488 111.691 117.2932 107.8082 107.8082 107.8082 107.8082 108.0007 123.3807 118.1769 118.4207 118.0941 122.0609 119.7658 119.4896 107.3064 107.3064 107.3064 107.3064 107.6271 111.8636 116.6478 131.4372 126.1514 120.1007 113.7479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 19 19 19 2 2 2 5 5 5 19 19 19 1 1 9 9 11 11 1 1 6 6 9 9 7 7 7 8 8 8 10 10 10 4 4 8 8 10 10 4 4 4 7 7 7 8 8 8 2 2 16 16 3 3 13 13 3 3 17 17 21 21 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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 11 11 11 11 6 9 11 6 9 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 546 A 481 A 731 546 629.4274028090 21 1.00e+00 60 F Berny optimization. local minimum Step number 26 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00200 0.00430 0.01203 0.01659 0.01890 0.02041 0.02348 0.03617 0.03846 0.04277 0.04632 0.04822 0.05094 0.05355 0.05492 0.05940 0.06041 0.06803 0.07834 0.08577 0.08830 0.09068 0.09459 0.09923 0.11031 0.11527 0.13239 0.15842 0.16082 0.17975 0.18900 0.22253 0.23428 0.24789 0.26390 0.27891 0.28521 0.29064 0.30309 0.31695 0.32985 0.33875 0.34162 0.34216 0.34318 0.35327 0.37146 0.37208 0.37252 0.37271 0.37311 0.37500 0.40940 0.52872 0.86931 0.93483 -1.58387517e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.90366 2.89305 2.06143 2.06480 2.83033 2.05827 2.87212 2.90629 2.85914 2.05977 2.88455 2.06295 2.06290 2.52739 2.05118 2.77439 2.30092 2.84572 2.06361 2.07084 2.27962 2.04991 1.97074 1.89947 1.87038 1.93301 1.92396 1.86205 1.97636 1.91932 1.89740 1.90255 1.89052 1.87480 1.93027 1.90860 1.93888 1.83614 1.94812 1.89851 1.97734 1.90781 1.93183 1.88397 1.90178 1.85663 2.20636 2.01952 2.05687 2.07276 2.11114 2.09906 1.98422 1.95651 1.90517 1.90062 1.85177 1.85848 2.00345 2.13694 2.14256 2.18608 2.08955 2.00749 -1.05374 3.09634 1.04828 1.10018 -1.03292 -3.08099 3.10760 0.97450 -1.07357 -0.30532 -2.40696 1.83682 -2.44056 1.74098 -0.29843 1.78597 -0.31566 -2.35508 1.10326 -2.07129 -3.03750 0.07114 -1.00266 2.10598 -0.77485 2.34413 1.37944 -1.78477 -2.85106 0.26791 1.49560 -2.67247 -0.66309 -2.77348 -0.65836 1.35102 -0.67779 1.43733 -2.83648 -0.99923 2.11984 -3.05819 0.06088 1.16888 -1.99523 0.96034 3.12536 -1.10311 -1.20292 0.96210 3.01682 3.06201 -1.05616 0.99856 -0.01437 3.11496 -3.12238 0.00695 -0.09157 3.06176 3.07238 -0.05747 -0.20425 2.96004 -2.39922 0.76507 1.88969 -1.22920 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 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00005 0.00006 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00005 -0.00010 0.00006 0.00005 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00009 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00041 0.00040 0.00036 0.00042 0.00040 0.00036 0.00046 0.00045 0.00041 -0.00065 -0.00073 -0.00072 -0.00069 -0.00077 -0.00076 -0.00071 -0.00080 -0.00079 0.00005 0.00002 0.00006 0.00004 0.00009 0.00007 0.00023 0.00019 0.00022 0.00018 0.00021 0.00018 0.00041 0.00044 0.00049 0.00042 0.00044 0.00049 0.00046 0.00049 0.00054 0.00027 0.00021 0.00024 0.00018 0.00025 0.00019 0.00010 0.00011 0.00013 0.00020 0.00020 0.00022 0.00019 0.00020 0.00022 0.00006 -0.00008 0.00008 -0.00005 -0.00031 -0.00018 -0.00025 -0.00012 -0.00040 -0.00036 -0.00039 -0.00036 -0.00042 -0.00039 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00004 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00003 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00000 0.00003 0.00008 -0.00000 0.00005 -0.00001 -0.00007 -0.00003 -0.00008 0.00002 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00007 -0.00003 -0.00000 -0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00013 0.00006 0.00008 0.00002 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 0.00013 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00004 0.00002 0.00000 -0.00003 0.00037 0.00037 0.00034 0.00039 0.00039 0.00036 0.00044 0.00044 0.00041 -0.00064 -0.00075 -0.00071 -0.00069 -0.00080 -0.00076 -0.00072 -0.00083 -0.00079 0.00004 0.00005 0.00005 0.00005 0.00007 0.00007 0.00023 0.00021 0.00022 0.00019 0.00022 0.00019 0.00042 0.00045 0.00050 0.00040 0.00044 0.00048 0.00048 0.00051 0.00055 0.00024 0.00019 0.00023 0.00018 0.00023 0.00019 0.00008 0.00011 0.00010 0.00021 0.00024 0.00023 0.00020 0.00022 0.00021 0.00008 0.00000 0.00008 -0.00000 -0.00032 -0.00025 -0.00028 -0.00020 -0.00038 -0.00035 -0.00038 -0.00036 -0.00040 -0.00038 2.90366 2.89306 2.06143 2.06480 2.83034 2.05826 2.87212 2.90628 2.85913 2.05977 2.88455 2.06295 2.06291 2.52738 2.05118 2.77440 2.30091 2.84572 2.06360 2.07085 2.27962 2.04991 1.97070 1.89954 1.87035 1.93301 1.92395 1.86208 1.97636 1.91933 1.89739 1.90254 1.89051 1.87483 1.93013 1.90865 1.93896 1.83616 1.94811 1.89850 1.97728 1.90780 1.93181 1.88410 1.90178 1.85661 2.20634 2.01952 2.05688 2.07273 2.11117 2.09906 1.98423 1.95650 1.90515 1.90064 1.85176 1.85849 2.00340 2.13694 2.14260 2.18611 2.08955 2.00746 -1.05336 3.09672 1.04862 1.10057 -1.03253 -3.08063 3.10804 0.97494 -1.07315 -0.30596 -2.40771 1.83611 -2.44125 1.74018 -0.29919 1.78525 -0.31650 -2.35586 1.10330 -2.07124 -3.03745 0.07119 -1.00259 2.10605 -0.77461 2.34433 1.37966 -1.78458 -2.85085 0.26810 1.49602 -2.67201 -0.66259 -2.77308 -0.65792 1.35150 -0.67731 1.43784 -2.83592 -0.99899 2.12004 -3.05796 0.06107 1.16911 -1.99505 0.96043 3.12546 -1.10301 -1.20271 0.96233 3.01704 3.06221 -1.05594 0.99877 -0.01429 3.11497 -3.12231 0.00695 -0.09190 3.06152 3.07210 -0.05767 -0.20463 2.95969 -2.39960 0.76472 1.88929 -1.22958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001400 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.825674e-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 1 1 1 1 2 2 2 3 3 3 3 4 4 6 6 7 7 10 10 10 11 12 2 4 5 19 6 9 11 4 7 8 10 18 20 12 16 12 13 11 17 21 14 15 1.5365 1.5309 1.0909 1.0926 1.4977 1.0892 1.5199 1.5379 1.513 1.09 1.5264 1.0917 1.0916 1.3374 1.0854 1.4681 1.2176 1.5059 1.092 1.0958 1.2063 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 6 6 9 4 4 4 7 7 8 1 1 1 3 3 18 2 2 12 3 3 12 3 3 3 11 11 17 2 2 10 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 4 5 19 5 19 19 6 9 11 9 11 11 7 8 10 8 10 10 3 18 20 18 20 20 12 16 16 12 13 13 11 17 21 17 21 21 10 14 14 7 15 15 112.9151 108.8317 107.1651 110.7534 110.2348 106.6878 113.237 109.969 108.7131 109.008 108.3189 107.4184 110.5961 109.3544 111.0899 105.2031 111.6192 108.7766 113.2932 109.3095 110.6859 107.9435 108.9642 106.377 126.415 115.7097 117.8498 118.7607 120.9596 120.2671 113.6874 112.1 109.1582 108.8976 106.0985 106.483 114.7894 122.4374 122.7598 125.2534 119.7225 115.0207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 19 19 19 2 2 2 5 5 5 19 19 19 1 1 9 9 11 11 1 1 6 6 9 9 7 7 7 8 8 8 10 10 10 4 4 8 8 10 10 4 4 4 7 7 7 8 8 8 2 2 16 16 3 3 13 13 3 3 17 17 21 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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 10 10 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 11 11 11 6 9 11 6 9 11 6 9 11 3 18 20 3 18 20 3 18 20 12 16 12 16 12 16 10 14 10 14 10 14 1 18 20 1 18 20 1 18 20 12 13 12 13 12 13 11 17 21 11 17 21 11 17 21 7 15 7 15 6 15 6 15 2 14 2 14 2 -60.3747 177.4074 60.0619 63.0358 -59.182 -176.5276 178.0526 55.8347 -61.5108 -17.4936 -137.9086 105.2418 -139.834 99.751 -17.0987 102.3287 -18.0863 -134.9359 63.2121 -118.676 -174.0358 4.076 -57.4482 120.6636 -44.3955 134.3086 79.0362 -102.2597 -163.354 15.3501 85.6915 -153.1211 -37.992 -158.9087 -37.7213 77.4078 -38.8345 82.3528 -162.5181 -57.2516 121.458 -175.2212 3.4883 66.972 -114.3185 55.0236 179.0697 -63.2035 -68.9221 55.124 172.8508 175.4403 -60.5136 57.2132 -0.8235 178.4742 -178.8995 0.3983 -5.2468 175.4262 176.0344 -3.2926 -11.7027 169.5979 -137.465 43.8356 108.2715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:21CCCCHC3C3HHCC3C3O1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.509935 0.000000 2.428530 2.731960 0.000000 1.335358 2.437562 1.506527 0.000000 1.070000 2.099355 3.161652 1.948583 0.000000 2.457969 1.497979 3.010667 3.039514 2.585639 0.000000 3.136544 3.049771 1.524696 2.509951 3.530719 2.527536 0.000000 3.338112 3.812036 1.099289 2.162572 4.029714 4.074225 2.111832 0.000000 2.170122 1.097816 3.799186 3.349419 2.539353 2.144308 4.122060 4.860109 0.000000 2.821949 2.471307 1.516385 2.496341 3.779409 3.064298 2.403725 2.177170 3.357936 0.000000 2.543963 1.592153 2.509596 2.905972 3.457532 2.501193 3.102866 3.419800 2.179919 1.387982 0.000000 3.051889 2.507336 2.581270 3.049822 3.199200 1.348848 1.485122 3.461905 3.393843 3.011652 3.040431 0.000000 4.307886 4.264885 2.409466 3.509600 4.634452 3.599928 1.224341 2.482048 5.326987 3.292230 4.178259 2.347341 0.000000 3.567871 2.421368 3.718546 4.102674 4.426307 3.281890 4.223843 4.554449 2.488882 2.400773 1.244992 3.986667 5.227814 0.000000 4.066274 3.499108 3.535364 4.043959 4.045300 2.121602 2.171553 4.278038 4.263861 3.998784 4.037888 1.095366 2.537561 4.866144 0.000000 3.270693 2.235367 4.105710 4.036685 3.163771 1.096338 3.496402 5.162832 2.400672 4.076561 3.313059 2.104516 4.450250 3.810402 2.420047 0.000000 3.757422 3.177668 2.099922 3.383131 4.630684 3.388946 2.434619 2.536311 4.037994 1.070000 1.988718 3.075400 3.027559 2.690588 3.872016 4.321002 0.000000 1.949883 3.169813 2.097740 1.070000 2.604990 4.026481 3.396946 2.355673 3.937478 2.884419 3.389343 4.090897 4.276715 4.485192 5.093740 5.009625 3.846627 0.000000 1.070000 2.099355 3.098687 1.948583 1.730403 3.361690 4.077552 3.868887 2.369718 3.236649 2.849769 4.074670 5.232963 3.663433 5.107590 4.078501 4.269779 1.989753 0.000000 1.949883 3.107109 2.097740 1.070000 1.989913 3.320174 2.602342 2.541402 3.996334 3.384673 3.825539 3.114130 3.412470 5.039400 3.926187 4.223022 4.128612 1.731304 2.665123 0.000000 3.285634 3.186567 2.099922 2.868143 4.325010 4.040631 3.307159 2.369818 3.931832 1.070000 1.988718 4.055411 4.077410 2.712622 5.051976 5.039493 1.727194 2.855471 3.391455 3.841915 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:21CCCCHC3C3HHCC3C3O1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7542097 1.0679924 1.0388153 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0.80521 0.81587 0.82277 0.83140 0.84879 0.86248 0.87454 0.88489 0.89156 0.89868 0.92461 0.93152 0.95601 0.96376 0.96741 0.98863 0.99508 1.00027 1.00745 1.03283 1.04536 1.06807 1.07571 1.07845 1.08982 1.10519 1.11113 1.12862 1.13228 1.15920 1.16366 1.17533 1.18514 1.19445 1.19812 1.21211 1.22411 1.23451 1.24935 1.25812 1.27738 1.28657 1.30021 1.31538 1.32650 1.33487 1.35371 1.36700 1.37195 1.39024 1.39670 1.41094 1.41663 1.42505 1.44317 1.46147 1.47299 1.47806 1.49935 1.50375 1.50596 1.51932 1.52845 1.53359 1.54800 1.56010 1.56687 1.58374 1.59845 1.62046 1.63196 1.64184 1.66383 1.68013 1.69740 1.71298 1.72016 1.73355 1.74815 1.76653 1.78659 1.79476 1.81539 1.82697 1.85225 1.89132 1.90287 1.92919 1.96116 1.97569 1.99532 2.02414 2.03631 2.07935 2.08342 2.10558 2.12127 2.13215 2.15766 2.17343 2.18216 2.19553 2.22169 2.26028 2.27493 2.29019 2.34148 2.34841 2.36593 2.38715 2.41358 2.41372 2.45931 2.47800 2.49165 2.50505 2.51956 2.53902 2.55371 2.57498 2.58621 2.60140 2.61772 2.62567 2.64128 2.66194 2.66891 2.69915 2.70801 2.73702 2.75277 2.76978 2.78651 2.82224 2.82385 2.83713 2.84452 2.86004 2.88053 2.88525 2.90485 2.91217 2.92917 2.94279 2.95172 2.95926 2.96693 2.98873 3.00044 3.00750 3.01442 3.02657 3.04255 3.05273 3.06013 3.07545 3.10395 3.11254 3.12087 3.13120 3.14449 3.14687 3.16800 3.17199 3.19078 3.20501 3.21106 3.22129 3.23530 3.25026 3.25580 3.26660 3.27429 3.29033 3.29695 3.31608 3.32486 3.33047 3.33531 3.36528 3.36897 3.38167 3.39765 3.39868 3.40850 3.42834 3.44438 3.45183 3.46129 3.46675 3.48839 3.49603 3.51989 3.53370 3.56395 3.56991 3.58856 3.59657 3.60108 3.61774 3.63364 3.65087 3.66339 3.67324 3.69686 3.71564 3.72433 3.73305 3.74355 3.76581 3.77073 3.77585 3.79442 3.80804 3.82917 3.84368 3.85546 3.87482 3.89122 3.89501 3.90186 3.91600 3.92580 3.94389 3.96607 3.97220 3.99453 4.01020 4.01664 4.03377 4.04859 4.06852 4.07274 4.09419 4.09911 4.10554 4.12244 4.13015 4.15019 4.15804 4.16555 4.18238 4.19970 4.20402 4.22051 4.23911 4.24882 4.26856 4.27475 4.28445 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4.671241 5.088042 5.081895 3.892853 0.000000 1.092643 2.132094 3.162312 2.166738 1.751680 3.443544 4.173522 3.930276 2.432038 3.095604 2.689816 4.185961 5.312564 3.494751 5.216106 4.146847 4.170322 2.292713 0.000000 2.171671 3.182825 2.155954 1.091640 2.323004 3.278178 2.578249 2.596285 4.084970 3.444144 3.870382 3.052088 3.319037 5.068879 3.828099 4.155522 4.297592 1.747980 2.972816 0.000000 3.106328 3.148208 2.151461 2.782493 4.191591 4.069326 3.451089 2.446085 3.896126 1.095841 2.093740 4.177856 4.276904 2.736061 5.203114 5.055862 1.752835 2.774365 2.984166 3.816700 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:21CCCCHC3C3HHCC3C3O1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7243926 1.0461863 1.0273642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 1 6 6 1 1 6 6 6 8 8 1 1 1 1 1 1 1 0.121280627 0.025555684 0.086764055 0.010425425 -0.024423576 0.001951126 -0.014102346 -0.010144131 0.017966174 -0.120692986 -0.022366596 -0.087158733 0.008962283 0.012824329 0.014573565 -0.007336167 -0.008823101 -0.003774827 -0.005182931 -0.001962727 0.005596840 0.007151307 -0.002216377 0.004246306 -0.006516800 -0.000746721 -0.002246520 -0.042963905 -0.017201020 -0.051408740 0.090123753 0.026245457 0.092061562 -0.002703388 0.002627507 0.003519666 0.010109299 0.007149596 -0.000578215 -0.049436567 0.019109573 -0.021806295 0.004663700 0.002106692 -0.004610058 -0.001234282 -0.000566341 -0.007510951 -0.002747358 -0.020365731 -0.005093757 -0.007319982 0.003796366 -0.018710499 0.019916904 0.007641172 0.000904707 -0.019561514 0.007272822 -0.006425642 0.007164928 -0.005512876 -0.018259763 0.121280627 0.034625100 7 -499.065280105 PT53447.200S Thu Jan 5 14:38:36 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C H C C H H C C C O O H H H H H H H -0.179714 0.223256 0.302725 -0.228023 0.081227 -0.184644 0.087942 0.071424 0.070041 -0.152523 0.058955 -0.216237 -0.341524 -0.356930 0.121290 0.145409 0.119439 0.086421 0.086343 0.086935 0.118189 -0.00000 -19.19848 -19.19015 -10.31470 -10.30473 -10.25256 -10.24037 -10.23365 -10.23027 -10.22908 -10.22739 -10.22366 -1.08009 -1.06828 -0.88981 -0.81815 -0.78852 -0.75731 -0.67365 -0.65115 -0.61363 -0.54851 -0.53875 -0.51421 -0.48454 -0.47809 -0.45963 -0.45581 -0.44406 -0.43835 -0.41755 -0.41386 -0.39087 -0.38109 -0.37293 -0.34623 -0.33943 -0.33915 -0.29534 -0.26314 -0.25726 -0.05614 -0.01383 0.04457 0.05640 0.07153 0.08403 0.08857 0.09742 0.10963 0.12459 0.12664 0.13365 0.14474 0.15800 0.16596 0.17300 0.18962 0.19765 0.21076 0.21760 0.22320 0.23227 0.24205 0.24867 0.25347 0.26374 0.28957 0.29293 0.31620 0.32706 0.33276 0.33663 0.33953 0.35709 0.36346 0.37046 0.37675 0.38100 0.38408 0.39480 0.39876 0.41087 0.41860 0.42485 0.43166 0.43778 0.44353 0.44760 0.45226 0.46186 0.46243 0.47084 0.48011 0.48411 0.48815 0.49379 0.50845 0.51028 0.52526 0.52968 0.53829 0.54759 0.56779 0.58138 0.61921 0.62543 0.63795 0.65910 0.66459 0.67581 0.69256 0.69885 0.72296 0.74031 0.75356 0.76613 0.77712 0.79112 0.80309 0.81242 0.81549 0.83536 0.84656 0.85577 0.87538 0.88004 0.88810 0.89903 0.90870 0.92300 0.94466 0.95184 0.96275 0.96515 0.98767 1.00883 1.01603 1.02944 1.04155 1.05288 1.05943 1.07949 1.09034 1.09156 1.09935 1.10755 1.11500 1.12914 1.13399 1.15559 1.16104 1.18330 1.19627 1.20775 1.21683 1.23159 1.24355 1.25861 1.26230 1.27728 1.29398 1.30788 1.32379 1.32720 1.34945 1.35083 1.35980 1.36901 1.38799 1.39259 1.41522 1.42193 1.43271 1.44159 1.44459 1.47633 1.48483 1.49046 1.50109 1.50647 1.51192 1.51597 1.54274 1.54748 1.56378 1.57476 1.59272 1.60881 1.62341 1.64287 1.65412 1.66511 1.68118 1.69425 1.70168 1.71811 1.73723 1.75459 1.76706 1.78952 1.80307 1.80425 1.83584 1.85911 1.87329 1.89871 1.91802 1.95579 1.98707 1.99281 2.03201 2.04772 2.07940 2.08969 2.09031 2.11775 2.12895 2.15091 2.17013 2.19525 2.22027 2.22639 2.26175 2.27573 2.32175 2.33639 2.35788 2.38629 2.41550 2.42365 2.44108 2.45402 2.46918 2.49719 2.50636 2.53757 2.55201 2.56143 2.58104 2.58951 2.61232 2.61491 2.63355 2.64156 2.67062 2.68084 2.68816 2.71818 2.72156 2.75616 2.76184 2.80646 2.81541 2.82949 2.83752 2.84226 2.86046 2.87275 2.88494 2.88986 2.90729 2.91779 2.92862 2.96150 2.97221 2.98157 2.98538 3.01982 3.02446 3.03548 3.05627 3.05832 3.07192 3.07773 3.08953 3.09610 3.10372 3.11136 3.13308 3.13808 3.14944 3.16779 3.17205 3.18063 3.18640 3.20488 3.21523 3.22742 3.23545 3.25173 3.26483 3.27097 3.28284 3.30294 3.30692 3.31321 3.31904 3.33016 3.34424 3.35997 3.37311 3.37874 3.39121 3.40200 3.42442 3.43405 3.45215 3.45611 3.46247 3.48587 3.49698 3.52453 3.53941 3.54921 3.55551 3.57944 3.58923 3.59335 3.61027 3.61965 3.64247 3.64601 3.65484 3.67685 3.68685 3.70957 3.71978 3.73113 3.73895 3.75356 3.76985 3.78304 3.78979 3.79468 3.81893 3.83139 3.85173 3.87273 3.88452 3.89065 3.90135 3.90976 3.92063 3.92577 3.94844 3.97102 3.97578 3.98680 4.00256 4.01984 4.03814 4.04529 4.05711 4.06990 4.08248 4.10201 4.11805 4.12373 4.13175 4.14023 4.17692 4.18372 4.20248 4.21389 4.23623 4.24539 4.25385 4.25906 4.26950 4.28130 4.28623 4.31097 4.33720 4.34588 4.35202 4.36464 4.39187 4.40863 4.42187 4.44386 4.44594 4.45180 4.46820 4.49375 4.50570 4.51005 4.54080 4.54804 4.57558 4.58361 4.59884 4.60681 4.64639 4.67713 4.69441 4.69703 4.72257 4.73937 4.75452 4.77721 4.82117 4.83207 4.84825 4.85995 4.88374 4.90934 4.92281 4.95572 4.95864 4.97921 5.00029 5.01387 5.04472 5.06648 5.09009 5.10385 5.12248 5.12977 5.15410 5.15855 5.19791 5.21055 5.21915 5.23824 5.24834 5.27346 5.28164 5.29102 5.31781 5.33954 5.36555 5.38276 5.40542 5.43219 5.44618 5.48229 5.51768 5.54509 5.54855 5.57200 5.60241 5.63303 5.65453 5.66513 5.67334 5.70124 5.73867 5.75851 5.77537 5.79749 5.85086 5.86860 5.92093 6.12239 6.19066 6.24406 6.42723 6.43787 6.44611 6.45800 6.62191 6.64995 6.66580 6.78302 6.85793 6.86755 7.07255 7.13714 7.15091 7.16882 22.88005 23.22636 23.28576 23.34882 23.42246 23.50228 23.56722 23.61953 23.68091 44.04267 44.07625 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 21 C C C C H C C H H C C C O O H H H H H H H -0.172834 0.243056 0.231670 -0.237025 0.088345 -0.193884 0.113214 0.057264 0.068035 -0.157304 0.050873 -0.206752 -0.334959 -0.316143 0.122816 0.143577 0.105121 0.091364 0.096995 0.099557 0.107014 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6658 3.3762 2.3823 4.4552 -83.8116 -62.9330 -59.2355 3.0295 1.7437 -4.9775 -15.1515 5.7270 9.4245 3.0295 1.7437 -4.9775 20.7137 4.3003 -0.8687 -5.1763 22.7399 20.2390 0.9736 -1.9302 3.3805 -3.4417 -1057.5207 -477.8037 -444.0936 7.0801 -1.1288 7.7590 -8.8676 9.2906 -11.3033 -241.1607 -230.2729 -143.6721 -22.9253 2.0653 4.7611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -499.0652801 4.703E-9 6.236E-6 -11.3619486,1.7924483,9.5695002,2.3312033,0.2838207,0.2310523 C01 [X(C9H10O2)] 0.6216985 1.6373726 -0.0698812 0.000008781 0.000013122 0.000011839 -0.000000368 -0.000007010 -0.000007093 0.000009113 -0.000007871 -0.000002452 -0.000022595 -0.000013102 -0.000004337 -0.000007599 0.000002144 0.000000532 -0.000005384 -0.000002313 0.000002062 -0.000003146 -0.000004720 -0.000004860 0.000002065 -0.000004026 -0.000000725 -0.000004359 0.000007641 0.000000167 0.000005426 0.000008399 0.000008062 -0.000008285 -0.000000068 -0.000003047 0.000010267 0.000003779 -0.000002526 0.000007303 -0.000005696 0.000001220 0.000011777 0.000004721 0.000004099 -0.000001766 -0.000005140 -0.000003361 -0.000000394 0.000000652 0.000001669 0.000007169 0.000001966 -0.000001145 -0.000003474 0.000005650 0.000003111 -0.000003033 0.000000171 -0.000000856 -0.000005234 -0.000001258 -0.000001556 0.000003736 0.000002959 -0.000000804 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:21CCCCHC3C3HHCC3C3O1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-9-01 CROIX Z-n ES64L-G16RevC.01 57 C1[X(C9H10O2)] RPBE1PBE def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPP Freq 0 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:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:21CCCCHC3C3HHCC3C3O1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Z-n Redundant internal coordinates found in file. (old form). Charge = 0 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 R22 1 1 1 1 2 2 2 3 3 3 3 4 4 6 6 7 7 10 10 10 11 12 2 4 5 19 6 9 11 4 7 8 10 18 20 12 16 12 13 11 17 21 14 15 1.5365 1.5309 1.0909 1.0926 1.4977 1.0892 1.5199 1.5379 1.513 1.09 1.5264 1.0917 1.0916 1.3374 1.0854 1.4681 1.2176 1.5059 1.092 1.0958 1.2063 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 6 6 9 4 4 4 7 7 8 1 1 1 3 3 18 2 2 12 3 3 12 3 3 3 11 11 17 2 2 10 6 6 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 4 5 19 5 19 19 6 9 11 9 11 11 7 8 10 8 10 10 3 18 20 18 20 20 12 16 16 12 13 13 11 17 21 17 21 21 10 14 14 7 15 15 112.9151 108.8317 107.1651 110.7534 110.2348 106.6878 113.237 109.969 108.7131 109.008 108.3189 107.4184 110.5961 109.3544 111.0899 105.2031 111.6192 108.7766 113.2932 109.3095 110.6859 107.9435 108.9642 106.377 126.415 115.7097 117.8498 118.7607 120.9596 120.2671 113.6874 112.1 109.1582 108.8976 106.0985 106.483 114.7894 122.4374 122.7598 125.2534 119.7225 115.0207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 19 19 19 2 2 2 5 5 5 19 19 19 1 1 9 9 11 11 1 1 6 6 9 9 7 7 7 8 8 8 10 10 10 4 4 8 8 10 10 4 4 4 7 7 7 8 8 8 2 2 16 16 3 3 13 13 3 3 17 17 21 21 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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 11 11 11 11 6 9 11 6 9 11 6 9 11 3 18 20 3 18 20 3 18 20 12 16 12 16 12 16 10 14 10 14 10 14 1 18 20 1 18 20 1 18 20 12 13 12 13 12 13 11 17 21 11 17 21 11 17 21 7 15 7 15 6 15 6 15 2 14 2 14 2 14 -60.3747 177.4074 60.0619 63.0358 -59.182 -176.5276 178.0526 55.8347 -61.5108 -17.4936 -137.9086 105.2418 -139.834 99.751 -17.0987 102.3287 -18.0863 -134.9359 63.2121 -118.676 -174.0358 4.076 -57.4482 120.6636 -44.3955 134.3086 79.0362 -102.2597 -163.354 15.3501 85.6915 -153.1211 -37.992 -158.9087 -37.7213 77.4078 -38.8345 82.3528 -162.5181 -57.2516 121.458 -175.2212 3.4883 66.972 -114.3185 55.0236 179.0697 -63.2035 -68.9221 55.124 172.8508 175.4403 -60.5136 57.2132 -0.8235 178.4742 -178.8995 0.3983 -5.2468 175.4262 176.0344 -3.2926 -11.7027 169.5979 -137.465 43.8356 108.2715 -70.4279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00215 0.00426 0.00940 0.01338 0.01688 0.02039 0.02214 0.02540 0.03393 0.03633 0.03744 0.03810 0.03951 0.04110 0.04173 0.04315 0.04637 0.05214 0.06603 0.06832 0.07133 0.07350 0.07771 0.08375 0.08694 0.09353 0.10068 0.11183 0.12044 0.16666 0.18546 0.19151 0.19988 0.21619 0.22335 0.23972 0.24540 0.25769 0.26727 0.27720 0.28406 0.31080 0.31835 0.33314 0.33409 0.33669 0.34122 0.34246 0.34289 0.34412 0.34618 0.35747 0.36024 0.54861 0.82111 0.86181 Angle between quadratic step and forces= 79.90 degrees. 1 2 0.00043647 0.00000013 0.00000010 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.90366 2.89305 2.06143 2.06480 2.83033 2.05827 2.87212 2.90629 2.85914 2.05977 2.88455 2.06295 2.06290 2.52739 2.05118 2.77439 2.30092 2.84572 2.06361 2.07084 2.27962 2.04991 1.97074 1.89947 1.87038 1.93301 1.92396 1.86205 1.97636 1.91932 1.89740 1.90255 1.89052 1.87480 1.93027 1.90860 1.93888 1.83614 1.94812 1.89851 1.97734 1.90781 1.93183 1.88397 1.90178 1.85663 2.20636 2.01952 2.05687 2.07276 2.11114 2.09906 1.98422 1.95651 1.90517 1.90062 1.85177 1.85848 2.00345 2.13694 2.14256 2.18608 2.08955 2.00749 -1.05374 3.09634 1.04828 1.10018 -1.03292 -3.08099 3.10760 0.97450 -1.07357 -0.30532 -2.40696 1.83682 -2.44056 1.74098 -0.29843 1.78597 -0.31566 -2.35508 1.10326 -2.07129 -3.03750 0.07114 -1.00266 2.10598 -0.77485 2.34413 1.37944 -1.78477 -2.85106 0.26791 1.49560 -2.67247 -0.66309 -2.77348 -0.65836 1.35102 -0.67779 1.43733 -2.83648 -0.99923 2.11984 -3.05819 0.06088 1.16888 -1.99523 0.96034 3.12536 -1.10311 -1.20292 0.96210 3.01682 3.06201 -1.05616 0.99856 -0.01437 3.11496 -3.12238 0.00695 -0.09157 3.06176 3.07238 -0.05747 -0.20425 2.96004 -2.39922 0.76507 1.88969 -1.22920 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 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00008 0.00009 -0.00003 0.00000 -0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00015 0.00007 0.00007 0.00003 -0.00002 -0.00000 -0.00008 -0.00002 -0.00002 0.00015 0.00002 -0.00004 -0.00005 0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00005 -0.00001 0.00005 0.00003 0.00002 -0.00005 0.00047 0.00047 0.00045 0.00049 0.00048 0.00046 0.00057 0.00056 0.00055 -0.00088 -0.00100 -0.00093 -0.00094 -0.00106 -0.00099 -0.00098 -0.00110 -0.00103 0.00017 0.00014 0.00017 0.00015 0.00019 0.00017 0.00040 0.00036 0.00038 0.00034 0.00039 0.00035 0.00054 0.00056 0.00061 0.00053 0.00055 0.00060 0.00062 0.00064 0.00069 0.00041 0.00032 0.00039 0.00030 0.00038 0.00029 0.00022 0.00025 0.00025 0.00038 0.00041 0.00040 0.00035 0.00038 0.00037 0.00005 -0.00004 0.00007 -0.00002 -0.00048 -0.00040 -0.00039 -0.00031 -0.00065 -0.00061 -0.00066 -0.00062 -0.00068 -0.00064 0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00008 0.00009 -0.00003 0.00000 -0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00015 0.00007 0.00007 0.00003 -0.00002 -0.00000 -0.00008 -0.00002 -0.00002 0.00015 0.00002 -0.00004 -0.00005 0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00005 -0.00001 0.00005 0.00003 0.00002 -0.00005 0.00047 0.00047 0.00045 0.00049 0.00048 0.00046 0.00057 0.00056 0.00055 -0.00088 -0.00100 -0.00093 -0.00094 -0.00106 -0.00099 -0.00098 -0.00110 -0.00103 0.00017 0.00014 0.00017 0.00015 0.00019 0.00017 0.00040 0.00036 0.00038 0.00034 0.00039 0.00035 0.00054 0.00056 0.00061 0.00053 0.00055 0.00060 0.00062 0.00064 0.00069 0.00041 0.00032 0.00039 0.00030 0.00038 0.00029 0.00022 0.00025 0.00025 0.00038 0.00041 0.00040 0.00035 0.00038 0.00037 0.00005 -0.00004 0.00007 -0.00002 -0.00048 -0.00040 -0.00039 -0.00031 -0.00065 -0.00061 -0.00066 -0.00062 -0.00068 -0.00064 2.90366 2.89308 2.06143 2.06481 2.83034 2.05826 2.87212 2.90629 2.85914 2.05977 2.88454 2.06295 2.06291 2.52738 2.05118 2.77442 2.30091 2.84569 2.06360 2.07085 2.27962 2.04991 1.97066 1.89956 1.87036 1.93301 1.92394 1.86210 1.97635 1.91933 1.89739 1.90255 1.89051 1.87482 1.93012 1.90866 1.93895 1.83617 1.94811 1.89851 1.97726 1.90779 1.93181 1.88412 1.90180 1.85659 2.20630 2.01954 2.05689 2.07273 2.11119 2.09905 1.98420 1.95651 1.90516 1.90066 1.85176 1.85848 2.00341 2.13693 2.14261 2.18611 2.08957 2.00744 -1.05326 3.09681 1.04873 1.10067 -1.03244 -3.08052 3.10817 0.97506 -1.07302 -0.30620 -2.40796 1.83589 -2.44150 1.73992 -0.29941 1.78499 -0.31677 -2.35610 1.10343 -2.07114 -3.03733 0.07129 -1.00247 2.10615 -0.77445 2.34449 1.37982 -1.78443 -2.85067 0.26826 1.49614 -2.67191 -0.66248 -2.77295 -0.65781 1.35162 -0.67717 1.43797 -2.83579 -0.99882 2.12017 -3.05780 0.06119 1.16926 -1.99494 0.96057 3.12561 -1.10286 -1.20254 0.96250 3.01722 3.06236 -1.05578 0.99893 -0.01433 3.11492 -3.12232 0.00693 -0.09205 3.06137 3.07199 -0.05778 -0.20490 2.95943 -2.39988 0.76445 1.88902 -1.22984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001856 0.000436 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.112119e-08 def2TZVPP (5D, 7F) 546 A 481 A 481 731 546 40 40 622.8020118586 21 21 21 1.00e+00 60 F 0.000000 1.536549 0.000000 2.563422 2.770950 0.000000 1.530938 2.556681 1.537940 0.000000 1.090861 2.152454 3.408388 2.171933 0.000000 2.533805 1.497747 2.979347 3.062944 2.796388 0.000000 3.292804 3.074001 1.512991 2.508286 3.865876 2.492165 0.000000 3.464979 3.844738 1.089986 2.159732 4.272765 4.028886 2.083785 0.000000 2.165737 1.089188 3.842848 3.491940 2.478201 2.119487 4.122774 4.903935 0.000000 2.852312 2.548913 1.526436 2.526802 3.899679 3.166420 2.514149 2.142231 3.436361 0.000000 2.483839 1.519861 2.538633 2.983343 3.428116 2.446257 3.116876 3.459125 2.118347 1.505890 0.000000 3.190612 2.531842 2.565571 3.056835 3.520276 1.337435 1.468146 3.425945 3.380416 3.159054 3.039500 0.000000 4.445885 4.286664 2.380561 3.451971 4.961046 3.568548 1.217595 2.426054 5.324184 3.409360 4.220047 2.332384 0.000000 3.507052 2.394165 3.668229 4.161719 4.382264 3.260396 4.166199 4.498570 2.508135 2.385139 1.206321 3.963052 5.191663 0.000000 4.189463 3.500288 3.517559 4.027608 4.362399 2.098587 2.163177 4.241050 4.215363 4.155329 4.030433 1.084766 2.542250 4.837807 0.000000 3.302264 2.198164 4.063475 4.044803 3.305776 1.085437 3.450445 5.105941 2.325045 4.170864 3.234503 2.079242 4.410700 3.789974 2.382404 0.000000 3.897566 3.362487 2.185579 3.491344 4.914938 3.697966 2.756489 2.509243 4.193441 1.092016 2.127300 3.475349 3.368837 2.626080 4.312056 4.633532 0.000000 2.154249 3.380774 2.142772 1.091666 2.765750 4.108285 3.391123 2.333235 4.209792 2.930313 3.583882 4.120271 4.184543 4.671241 5.088042 5.081895 3.892853 0.000000 1.092643 2.132094 3.162312 2.166738 1.751680 3.443544 4.173522 3.930276 2.432038 3.095604 2.689816 4.185961 5.312564 3.494751 5.216106 4.146847 4.170322 2.292713 0.000000 2.171671 3.182825 2.155954 1.091640 2.323004 3.278178 2.578249 2.596285 4.084970 3.444144 3.870382 3.052088 3.319037 5.068879 3.828099 4.155522 4.297592 1.747980 2.972816 0.000000 3.106328 3.148208 2.151461 2.782493 4.191591 4.069326 3.451089 2.446085 3.896126 1.095841 2.093740 4.177856 4.276904 2.736061 5.203114 5.055862 1.752835 2.774365 2.984166 3.816700 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:3.3,4.3,8.3,9.3,10.1,11.1/rA:21CCCCHC3C3HHCC3C3O1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s1;s4;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7243926 1.0461863 1.0273642 2 -499.065280105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.67D-14 1.52D-09 XBig12= 1.16D+02 5.71D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.67D-14 1.52D-09 XBig12= 2.30D+01 6.39D-01. 63 vectors produced by pass 2 Test12= 2.67D-14 1.52D-09 XBig12= 3.81D-01 1.25D-01. 63 vectors produced by pass 3 Test12= 2.67D-14 1.52D-09 XBig12= 1.95D-03 6.88D-03. 63 vectors produced by pass 4 Test12= 2.67D-14 1.52D-09 XBig12= 5.73D-06 2.13D-04. 61 vectors produced by pass 5 Test12= 2.67D-14 1.52D-09 XBig12= 1.33D-08 1.05D-05. 28 vectors produced by pass 6 Test12= 2.67D-14 1.52D-09 XBig12= 2.61D-11 4.50D-07. 3 vectors produced by pass 7 Test12= 2.67D-14 1.52D-09 XBig12= 5.21D-14 2.31D-08. 1 vectors produced by pass 8 Test12= 2.67D-14 1.52D-09 XBig12= 3.21D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 408 with 66 vectors. Isotropic polarizability for W= 0.000000 132.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT13518.200S Thu Jan 5 14:57:31 2023 -19.19848 -19.19015 -10.31470 -10.30473 -10.25256 -10.24037 -10.23364 -10.23027 -10.22908 -10.22739 -10.22366 -1.08009 -1.06828 -0.88981 -0.81815 -0.78852 -0.75731 -0.67365 -0.65115 -0.61363 -0.54851 -0.53875 -0.51421 -0.48454 -0.47809 -0.45963 -0.45581 -0.44406 -0.43835 -0.41755 -0.41386 -0.39087 -0.38109 -0.37293 -0.34623 -0.33943 -0.33915 -0.29534 -0.26314 -0.25726 -0.05614 -0.01383 0.04457 0.05640 0.07153 0.08403 0.08857 0.09742 0.10963 0.12459 0.12664 0.13365 0.14474 0.15800 0.16596 0.17300 0.18962 0.19765 0.21076 0.21760 0.22320 0.23227 0.24205 0.24867 0.25347 0.26374 0.28957 0.29293 0.31620 0.32706 0.33276 0.33663 0.33953 0.35709 0.36346 0.37046 0.37675 0.38100 0.38408 0.39480 0.39876 0.41087 0.41860 0.42485 0.43166 0.43778 0.44353 0.44760 0.45226 0.46186 0.46243 0.47084 0.48011 0.48411 0.48815 0.49379 0.50845 0.51027 0.52526 0.52968 0.53829 0.54759 0.56779 0.58138 0.61921 0.62543 0.63795 0.65910 0.66459 0.67581 0.69256 0.69885 0.72296 0.74031 0.75356 0.76613 0.77712 0.79112 0.80309 0.81242 0.81549 0.83536 0.84656 0.85577 0.87538 0.88004 0.88810 0.89903 0.90870 0.92300 0.94466 0.95184 0.96275 0.96515 0.98767 1.00883 1.01603 1.02944 1.04155 1.05288 1.05943 1.07949 1.09034 1.09156 1.09935 1.10755 1.11500 1.12914 1.13399 1.15559 1.16104 1.18330 1.19627 1.20775 1.21683 1.23159 1.24355 1.25861 1.26230 1.27728 1.29398 1.30788 1.32379 1.32720 1.34945 1.35083 1.35980 1.36901 1.38799 1.39259 1.41522 1.42193 1.43271 1.44159 1.44459 1.47633 1.48483 1.49046 1.50109 1.50647 1.51192 1.51597 1.54274 1.54748 1.56378 1.57476 1.59272 1.60881 1.62341 1.64287 1.65412 1.66511 1.68118 1.69425 1.70168 1.71811 1.73723 1.75459 1.76706 1.78952 1.80307 1.80425 1.83584 1.85911 1.87329 1.89871 1.91802 1.95579 1.98707 1.99281 2.03201 2.04772 2.07940 2.08969 2.09031 2.11775 2.12895 2.15091 2.17013 2.19525 2.22027 2.22639 2.26175 2.27573 2.32175 2.33639 2.35788 2.38629 2.41550 2.42365 2.44108 2.45402 2.46918 2.49719 2.50636 2.53757 2.55201 2.56143 2.58104 2.58951 2.61232 2.61491 2.63355 2.64156 2.67062 2.68084 2.68816 2.71818 2.72156 2.75616 2.76184 2.80646 2.81541 2.82949 2.83752 2.84226 2.86046 2.87275 2.88494 2.88986 2.90729 2.91779 2.92862 2.96150 2.97221 2.98157 2.98538 3.01982 3.02446 3.03548 3.05627 3.05832 3.07192 3.07773 3.08953 3.09610 3.10372 3.11136 3.13308 3.13808 3.14944 3.16779 3.17205 3.18063 3.18640 3.20488 3.21523 3.22742 3.23545 3.25173 3.26483 3.27097 3.28284 3.30294 3.30692 3.31321 3.31904 3.33016 3.34424 3.35997 3.37311 3.37874 3.39121 3.40200 3.42442 3.43405 3.45215 3.45611 3.46247 3.48587 3.49698 3.52453 3.53941 3.54921 3.55551 3.57944 3.58923 3.59335 3.61027 3.61965 3.64247 3.64601 3.65484 3.67685 3.68685 3.70957 3.71978 3.73113 3.73895 3.75356 3.76985 3.78304 3.78979 3.79468 3.81893 3.83139 3.85173 3.87273 3.88452 3.89065 3.90134 3.90976 3.92063 3.92577 3.94844 3.97102 3.97578 3.98680 4.00256 4.01984 4.03814 4.04529 4.05711 4.06990 4.08248 4.10201 4.11805 4.12373 4.13175 4.14023 4.17692 4.18372 4.20248 4.21389 4.23623 4.24539 4.25385 4.25906 4.26950 4.28130 4.28623 4.31097 4.33720 4.34588 4.35202 4.36464 4.39187 4.40863 4.42187 4.44386 4.44594 4.45180 4.46820 4.49375 4.50570 4.51005 4.54080 4.54804 4.57558 4.58361 4.59884 4.60681 4.64639 4.67713 4.69441 4.69703 4.72257 4.73937 4.75452 4.77721 4.82117 4.83207 4.84825 4.85995 4.88374 4.90934 4.92281 4.95572 4.95864 4.97921 5.00029 5.01387 5.04472 5.06648 5.09009 5.10385 5.12248 5.12977 5.15410 5.15855 5.19791 5.21055 5.21915 5.23824 5.24834 5.27346 5.28164 5.29102 5.31781 5.33954 5.36555 5.38276 5.40542 5.43219 5.44618 5.48229 5.51768 5.54509 5.54855 5.57200 5.60241 5.63303 5.65453 5.66513 5.67334 5.70124 5.73867 5.75851 5.77537 5.79749 5.85086 5.86860 5.92093 6.12239 6.19066 6.24406 6.42723 6.43787 6.44611 6.45800 6.62191 6.64995 6.66580 6.78302 6.85793 6.86755 7.07255 7.13714 7.15091 7.16882 22.88004 23.22636 23.28576 23.34882 23.42246 23.50228 23.56722 23.61953 23.68091 44.04267 44.07625 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 21 C C C C H C C H H C C C O O H H H H H H H -0.172834 0.243055 0.231670 -0.237025 0.088345 -0.193884 0.113214 0.057264 0.068035 -0.157304 0.050873 -0.206752 -0.334959 -0.316143 0.122816 0.143577 0.105121 0.091364 0.096995 0.099557 0.107014 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 7 10 11 12 13 14 C C C C C C C C C O O 0.012506 0.311091 0.288934 -0.046105 -0.050307 0.113214 0.054831 0.050873 -0.083936 -0.334959 -0.316143 0.00000 153.155 1.930 118.529 10.280 -4.848 127.279 181.515 0.769 128.812 14.695 -1.851 138.131 -16.2801 0.0004 0.0007 0.0008 9.4561 13.8846 53.6521 114.2935 159.2105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3981 114.2910 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