Gaussian 16 GINC-EXP-1-41 CROIX H-n ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 19 19 39 39 453 (5D, 7F) def2TZVPP 51 51 C1[X(C9H8O2)] C1[X(C9H8O2)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 140.0951 0 1 AuxInfo=1/0/N:2,1,3,5,6,4,8,7,9,11,10/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:19C3C3CCC3C3C3CC3O1O1HHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s1;s3;s3;s5;s4;s8;s6;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_18372798/Gau-3318220.inp" -scrdir="/scratch/croix/job_18372798/" mem=16GB nprocshared=8 chk=H_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 H-n Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 2 4 12 3 19 8 13 14 5 9 16 6 15 7 18 8 11 9 17 10 1.3402 1.5204 1.0956 1.5017 1.07 1.551 1.1038 1.1051 1.5114 1.5219 1.07 1.347 1.0963 1.4806 1.07 1.5419 1.2141 1.5154 1.07 1.2062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 2 8 8 13 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 1 1 1 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 8 8 8 9 9 9 4 12 12 3 19 19 8 13 14 13 14 14 5 9 16 9 16 16 6 15 15 7 18 18 8 11 11 7 9 17 9 17 17 8 10 10 123.5462 120.3356 116.0796 121.7285 122.501 115.7606 116.1525 110.1948 108.0107 109.2681 107.296 105.3233 107.7953 107.5153 111.5167 106.7878 111.4976 111.4901 124.2334 116.2709 119.4639 119.8109 123.7304 116.4517 118.992 121.1179 119.8896 108.259 107.1585 110.6025 109.4689 110.6362 110.6206 112.97 123.307 123.7219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 12 12 2 2 2 12 12 12 1 1 1 19 19 19 2 2 2 13 13 13 14 14 14 1 1 9 9 16 16 1 1 5 5 16 16 4 4 15 15 5 5 18 18 6 6 6 11 11 11 3 3 7 7 17 17 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 19 3 19 5 9 16 5 9 16 8 13 14 8 13 14 7 9 17 7 9 17 7 9 17 6 15 6 15 6 15 8 10 8 10 8 10 7 18 7 18 8 11 8 11 3 9 17 3 9 17 4 10 4 10 4 10 -3.2146 177.981 179.1365 0.3321 -88.6188 26.1771 148.6805 89.122 -156.0821 -33.5787 8.4423 133.3544 -112.0838 -172.6773 -47.7652 66.7966 81.8089 -36.1722 -156.8251 -43.5753 -161.5564 77.7907 -157.2822 84.7367 -35.9162 83.5682 -94.3664 -31.7084 150.3571 -153.7194 28.3461 -56.9324 122.6982 58.532 -121.8373 -179.4522 0.1784 1.6596 -177.3429 179.5323 0.5298 3.6648 -176.6045 -177.2618 2.4689 -94.102 22.3935 144.5529 86.164 -157.3405 -35.1811 62.44 -117.1889 -54.7499 125.6212 -176.9186 3.4525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 516 A 453 A 697 516 594.4615603543 19 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00831 0.00940 0.01220 0.01298 0.01536 0.01766 0.01988 0.02596 0.03538 0.04618 0.04967 0.05180 0.05609 0.05644 0.05913 0.06049 0.07665 0.08660 0.09586 0.10766 0.15175 0.15873 0.15974 0.16031 0.17108 0.17224 0.19656 0.22102 0.25013 0.25053 0.25752 0.26958 0.27866 0.28429 0.29192 0.30837 0.31031 0.33111 0.33228 0.33301 0.34120 0.34184 0.36783 0.37226 0.37233 0.37247 0.52105 0.56224 0.98950 1.01608 -1.80689514e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.50927 2.86390 2.04848 2.82089 2.05106 2.92199 2.06683 2.06943 2.83937 2.85354 2.05910 2.52441 2.05002 2.76676 2.04749 2.88412 2.29261 2.83805 2.05871 2.27624 2.12234 2.11747 2.04294 2.16518 2.08503 2.03273 1.98733 1.93146 1.89631 1.91656 1.87956 1.84640 1.90730 1.87520 1.93509 1.89093 1.93351 1.92035 2.13711 2.04482 2.10096 2.12202 2.12329 2.03787 2.05053 2.13690 2.09575 1.92695 1.88171 1.91569 1.93090 1.87697 1.93204 1.94224 2.16646 2.17430 -0.04945 3.11673 3.12459 0.00758 -1.55853 0.48954 2.58855 1.55194 -2.68317 -0.58416 0.12238 2.29112 -1.97205 -3.04313 -0.87439 1.14563 1.47635 -0.63480 -2.74066 -0.70039 -2.81153 1.36578 -2.70298 1.46906 -0.63681 1.49495 -1.62067 -0.54318 2.62439 -2.65118 0.51638 -1.04438 2.07752 1.01432 -2.14696 3.13047 -0.03081 0.02529 -3.11155 3.14010 0.00325 0.03443 -3.11185 -3.11169 0.02522 -1.64121 0.44036 2.55228 1.50495 -2.69667 -0.58475 1.13305 -1.98874 -0.97562 2.18576 -3.05455 0.10684 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00001 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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00004 -0.00004 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00005 -0.00000 0.00002 0.00003 -0.00005 0.00004 0.00000 -0.00004 0.00001 0.00001 -0.00003 -0.00011 0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00004 -0.00001 0.00005 -0.00007 0.00013 0.00001 -0.00009 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00014 0.00012 0.00021 0.00014 0.00012 0.00021 -0.00019 -0.00014 -0.00020 -0.00020 -0.00015 -0.00021 0.00025 0.00031 0.00025 0.00021 0.00027 0.00021 0.00023 0.00029 0.00024 0.00021 0.00014 0.00016 0.00009 0.00016 0.00008 0.00008 0.00015 -0.00001 0.00006 -0.00001 0.00006 0.00001 -0.00006 0.00009 0.00002 -0.00031 -0.00019 -0.00024 -0.00012 0.00032 0.00039 0.00033 0.00020 0.00027 0.00021 -0.00031 -0.00039 -0.00026 -0.00033 -0.00023 -0.00031 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00006 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00002 0.00004 0.00002 0.00003 -0.00004 -0.00005 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00004 -0.00004 0.00000 -0.00000 -0.00001 0.00001 0.00004 0.00004 0.00003 0.00002 -0.00005 -0.00006 -0.00004 -0.00003 -0.00005 -0.00002 -0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00007 0.00009 -0.00009 0.00006 -0.00003 0.00013 0.00006 0.00009 0.00010 0.00012 0.00001 0.00004 0.00007 0.00010 -0.00009 -0.00006 -0.00003 -0.00003 -0.00006 -0.00007 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 -0.00006 -0.00009 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00007 -0.00005 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00005 -0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00008 0.00012 0.00005 -0.00005 -0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00000 -0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00016 0.00002 -0.00012 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00010 0.00006 0.00017 0.00011 0.00007 0.00018 -0.00020 -0.00017 -0.00021 -0.00020 -0.00017 -0.00021 0.00023 0.00030 0.00021 0.00022 0.00029 0.00021 0.00022 0.00029 0.00020 0.00015 0.00023 0.00007 0.00015 0.00013 0.00020 0.00014 0.00023 0.00009 0.00018 0.00000 0.00010 0.00008 0.00004 -0.00000 -0.00004 -0.00034 -0.00022 -0.00030 -0.00018 0.00030 0.00040 0.00030 0.00019 0.00029 0.00019 -0.00033 -0.00043 -0.00032 -0.00042 -0.00022 -0.00032 2.50927 2.86389 2.04847 2.82088 2.05107 2.92198 2.06683 2.06943 2.83945 2.85349 2.05911 2.52440 2.05002 2.76677 2.04750 2.88417 2.29260 2.83804 2.05872 2.27625 2.12230 2.11752 2.04294 2.16519 2.08503 2.03272 1.98736 1.93144 1.89629 1.91657 1.87956 1.84639 1.90722 1.87532 1.93514 1.89088 1.93346 1.92036 2.13711 2.04480 2.10099 2.12205 2.12328 2.03784 2.05049 2.13690 2.09579 1.92692 1.88186 1.91571 1.93077 1.87696 1.93202 1.94225 2.16646 2.17429 -0.04945 3.11674 3.12458 0.00758 -1.55843 0.48960 2.58872 1.55205 -2.68310 -0.58398 0.12219 2.29095 -1.97225 -3.04332 -0.87456 1.14542 1.47658 -0.63450 -2.74045 -0.70017 -2.81124 1.36599 -2.70276 1.46935 -0.63660 1.49509 -1.62045 -0.54310 2.62454 -2.65105 0.51659 -1.04424 2.07775 1.01441 -2.14678 3.13047 -0.03071 0.02537 -3.11151 3.14009 0.00321 0.03409 -3.11207 -3.11199 0.02503 -1.64091 0.44076 2.55258 1.50514 -2.69638 -0.58456 1.13272 -1.98917 -0.97595 2.18535 -3.05477 0.10653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000861 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.931537e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 2 4 12 3 19 8 13 14 5 9 16 6 15 7 18 8 11 9 17 10 1.3278 1.5155 1.084 1.4928 1.0854 1.5463 1.0937 1.0951 1.5025 1.51 1.0896 1.3359 1.0848 1.4641 1.0835 1.5262 1.2132 1.5018 1.0894 1.2045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 2 8 8 13 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 1 1 1 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 8 8 8 9 9 9 4 12 12 3 19 19 8 13 14 13 14 14 5 9 16 9 16 16 6 15 15 7 18 18 8 11 11 7 9 17 9 17 17 8 10 10 121.6014 121.3222 117.0518 124.0557 119.4633 116.4671 113.8655 110.6644 108.6507 109.8105 107.6907 105.791 109.28 107.4408 110.8727 108.3425 110.7818 110.028 122.4477 117.1594 120.3762 121.5826 121.6554 116.7615 117.4865 122.4353 120.0776 110.4062 107.8139 109.7609 110.6321 107.5422 110.6976 111.2824 124.129 124.5783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 12 12 2 2 2 12 12 12 1 1 1 19 19 19 2 2 2 13 13 13 14 14 14 1 1 9 9 16 16 1 1 5 5 16 16 4 4 15 15 5 5 18 18 6 6 6 11 11 11 3 3 7 7 17 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 3 19 3 19 5 9 16 5 9 16 8 13 14 8 13 14 7 9 17 7 9 17 7 9 17 6 15 6 15 6 15 8 10 8 10 8 10 7 18 7 18 8 11 8 11 3 9 17 3 9 17 4 10 4 10 4 -2.8335 178.5755 179.0256 0.4346 -89.297 28.0486 148.3131 88.9199 -153.7346 -33.4701 7.0121 131.2717 -112.9901 -174.3583 -50.0987 65.6395 84.5886 -36.3711 -157.0285 -40.1292 -161.0889 78.2537 -154.8694 84.1709 -36.4865 85.6541 -92.8577 -31.1216 150.3665 -151.9015 29.5867 -59.8388 119.0331 58.1164 -123.0117 179.3626 -1.7655 1.449 -178.2789 179.9143 0.1864 1.9726 -178.2957 -178.2867 1.4449 -94.0344 25.2307 146.2347 86.2273 -154.5076 -33.5036 64.9192 -113.9466 -55.8991 125.2351 -175.0126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:2,1,3,5,6,4,8,7,9,11,10/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:19C3C3CCC3C3C3CC3O1O1HHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s1;s3;s3;s5;s4;s8;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.340242 0.000000 2.483562 1.501668 0.000000 1.520391 2.521891 2.971017 0.000000 2.449626 3.264314 3.557467 1.511446 0.000000 3.232432 3.571895 3.414165 2.527727 1.346966 0.000000 3.426309 3.265956 2.506252 2.933732 2.447281 1.480551 0.000000 2.907001 2.591050 1.550952 2.532330 2.904194 2.604283 1.541869 0.000000 2.453663 2.799558 2.467540 1.521879 2.435023 2.817752 2.496282 1.515427 0.000000 3.417127 3.802185 3.397749 2.405637 3.393755 3.831639 3.478939 2.404374 1.206202 0.000000 4.519694 4.137913 3.162517 4.146042 3.547756 2.350299 1.214074 2.391030 3.599709 4.466870 0.000000 1.095575 2.116539 3.484351 2.230790 3.011156 3.972198 4.405012 3.999950 3.426004 4.272084 5.484955 0.000000 3.269501 2.148935 1.103841 3.836792 4.092449 3.639295 2.602090 2.180322 3.409607 4.373823 2.858498 4.180978 0.000000 3.130170 2.121891 1.105086 3.640368 4.483611 4.426363 3.418953 2.155412 2.888353 3.499037 3.974355 4.058354 1.756247 0.000000 3.055649 4.059903 4.573405 2.225569 1.096295 2.113967 3.448163 3.999082 3.393282 4.215529 4.455128 3.266919 5.079505 5.499591 0.000000 2.156347 3.343540 3.924082 1.070000 2.148183 3.361848 3.918528 3.463020 2.157342 2.576252 5.130892 2.461817 4.854104 4.446970 2.437462 0.000000 3.894123 3.465109 2.172156 3.456840 3.851777 3.426969 2.164520 1.070000 2.140920 2.562608 2.599648 4.987486 2.626686 2.343996 4.936319 4.275683 0.000000 4.159795 4.473902 4.320728 3.516660 2.135376 1.070000 2.179051 3.554143 3.865525 4.823065 2.586249 4.780609 4.352759 5.362718 2.481219 4.258938 4.274293 0.000000 2.117128 1.070000 2.190105 3.506792 4.182245 4.453283 4.144593 3.542904 3.852988 4.802594 4.868792 2.468887 2.484308 2.561978 4.870437 4.237508 4.328480 5.257509 0.000000 C9H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:2,1,3,5,6,4,8,7,9,11,10/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:19C3C3CCC3C3C3CC3O1O1HHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s1;s3;s3;s5;s4;s8;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; 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0.000000 1.327849 0.000000 2.492287 1.492752 0.000000 1.515511 2.483736 2.959078 0.000000 2.461322 3.252892 3.561650 1.502532 0.000000 3.235636 3.556370 3.400830 2.489164 1.335860 0.000000 3.449542 3.276645 2.523070 2.909053 2.444748 1.464108 0.000000 2.883150 2.546946 1.546251 2.486351 2.876575 2.556480 1.526212 0.000000 2.439008 2.752265 2.463174 1.510029 2.442499 2.796225 2.490008 1.501829 0.000000 3.384358 3.732839 3.376888 2.402515 3.412664 3.822237 3.474787 2.399942 1.204532 0.000000 4.555088 4.170357 3.185760 4.121483 3.548796 2.349646 1.213198 2.378468 3.582630 4.444289 0.000000 1.084010 2.105899 3.480721 2.228487 3.027381 3.984275 4.426220 3.965028 3.399820 4.223641 5.523483 0.000000 3.258720 2.139354 1.093719 3.800986 4.072744 3.614154 2.617653 2.175643 3.396188 4.352160 2.901789 4.160945 0.000000 3.141456 2.114968 1.095094 3.635529 4.484199 4.398701 3.413302 2.149240 2.880685 3.469210 3.965546 4.056978 1.745659 0.000000 3.058803 4.042032 4.565911 2.218674 1.084825 2.104041 3.434407 3.960172 3.392100 4.230785 4.447127 3.285081 5.045545 5.491104 0.000000 2.158887 3.321569 3.928490 1.089629 2.146320 3.335471 3.902776 3.430475 2.143476 2.559345 5.112026 2.464373 4.837764 4.458190 2.438098 0.000000 3.893202 3.440201 2.171817 3.435753 3.837186 3.378122 2.125667 1.089422 2.144496 2.572867 2.535128 4.974492 2.627324 2.338857 4.911063 4.263692 0.000000 4.174341 4.480602 4.326967 3.484775 2.116049 1.083485 2.178563 3.527596 3.856574 4.826343 2.603407 4.805015 4.349250 5.353476 2.453091 4.232087 4.239642 0.000000 2.087817 1.085372 2.202391 3.471525 4.180258 4.465233 4.190693 3.528300 3.817519 4.735268 4.950212 2.425315 2.509350 2.569525 4.856468 4.208629 4.331922 5.295170 0.000000 C9H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:2,1,3,5,6,4,8,7,9,11,10/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:19C3C3CCC3C3C3CC3O1O1HHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s1;s3;s3;s5;s4;s8;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.5731557 1.1686085 1.1326112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 6 6 8 8 1 1 1 1 1 1 1 1 0.010363775 -0.005035406 -0.009594927 -0.018511701 0.018034697 0.019989359 0.002647400 -0.011923515 -0.000297919 -0.015241645 -0.026883549 -0.009070600 -0.008573932 0.006490507 -0.007088291 0.026507332 -0.007155185 0.016796610 -0.005722887 0.000983713 0.001009459 0.010439070 0.024610799 -0.023149030 0.000846928 0.000319871 0.003652207 -0.000059865 -0.000521105 -0.002069423 0.002185689 -0.000178220 0.001277940 -0.004235950 -0.003727564 0.003856409 0.002867417 0.003722976 0.003754866 -0.003335194 0.002732091 -0.003451410 0.000231046 -0.006111217 0.003067949 0.004947056 0.009660153 0.005524615 -0.006301560 -0.007400259 0.007771539 -0.006376020 0.003734536 -0.004885364 0.007323041 -0.001353323 -0.007093988 0.026883549 0.009946199 6 -497.837284377 PT12603.200S Thu Jan 5 13:41:34 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C O O H H H H H H H H -0.248283 -0.193002 -0.094239 0.260384 -0.141945 -0.206491 0.136846 0.198101 0.031201 -0.302884 -0.328206 0.130154 0.090884 0.108043 0.144215 0.084271 0.070069 0.131211 0.129671 -0.00000 -19.20608 -19.19754 -10.31866 -10.31631 -10.26012 -10.24843 -10.24177 -10.24049 -10.23547 -10.23306 -10.23158 -1.08701 -1.07689 -0.90097 -0.82895 -0.80201 -0.75020 -0.69006 -0.62831 -0.60751 -0.57636 -0.52928 -0.50720 -0.49746 -0.48205 -0.46072 -0.45319 -0.44507 -0.43661 -0.43354 -0.40655 -0.39751 -0.38524 -0.37419 -0.34783 -0.30685 -0.27704 -0.27168 -0.25709 -0.06315 -0.01830 0.01039 0.05182 0.06267 0.07268 0.09052 0.10130 0.10739 0.11568 0.12145 0.13297 0.14457 0.16218 0.17060 0.18383 0.18658 0.20232 0.20715 0.22219 0.22923 0.24616 0.25281 0.26298 0.27666 0.27793 0.29159 0.30159 0.31291 0.33139 0.33929 0.34213 0.34949 0.36101 0.36725 0.37376 0.37771 0.38928 0.39548 0.40365 0.40870 0.41006 0.42233 0.42854 0.43524 0.43923 0.44661 0.45159 0.46658 0.47039 0.47465 0.48158 0.48515 0.49724 0.50556 0.51364 0.52948 0.55897 0.56275 0.57838 0.58341 0.59860 0.60795 0.62725 0.63270 0.65024 0.66213 0.67600 0.68198 0.68502 0.70711 0.72122 0.73590 0.76334 0.76731 0.78228 0.80325 0.82805 0.83978 0.85083 0.86125 0.87067 0.88644 0.89071 0.89495 0.91375 0.91540 0.94406 0.95728 0.97428 0.98965 0.99293 1.00449 1.01323 1.03363 1.03746 1.05835 1.06904 1.07347 1.08811 1.09863 1.11704 1.13867 1.14981 1.15056 1.16423 1.17588 1.19158 1.19541 1.21638 1.23528 1.24206 1.24778 1.26034 1.26307 1.26876 1.27487 1.29296 1.31269 1.33370 1.33947 1.35778 1.36251 1.37695 1.40242 1.41221 1.42137 1.42881 1.42976 1.45280 1.45989 1.46562 1.47726 1.48865 1.50328 1.52136 1.54188 1.56069 1.57284 1.59047 1.60158 1.61201 1.63655 1.63972 1.65414 1.67203 1.67843 1.70281 1.72602 1.74202 1.77540 1.78762 1.79960 1.82773 1.83293 1.85408 1.87733 1.89070 1.90375 1.94214 1.94594 1.98335 2.00236 2.00947 2.03259 2.04872 2.06247 2.09068 2.10491 2.12743 2.15006 2.16069 2.17641 2.21503 2.24996 2.25246 2.29312 2.30138 2.31909 2.34724 2.36535 2.38197 2.42388 2.44293 2.47918 2.48700 2.49212 2.51473 2.52479 2.56917 2.60110 2.60293 2.62899 2.65135 2.65523 2.68696 2.68883 2.70196 2.72779 2.76305 2.76588 2.78734 2.79683 2.80155 2.81497 2.81966 2.85134 2.85629 2.86661 2.87979 2.88751 2.91069 2.92898 2.94714 2.96382 2.97486 2.98930 3.00838 3.01294 3.02889 3.03990 3.04091 3.05050 3.07023 3.09084 3.10186 3.11012 3.12758 3.13030 3.13818 3.13976 3.15054 3.16214 3.18781 3.19399 3.20188 3.22412 3.22510 3.23765 3.25681 3.26381 3.27434 3.28379 3.29981 3.31276 3.33096 3.34726 3.35790 3.36462 3.37029 3.38301 3.39347 3.40032 3.41855 3.43411 3.44863 3.47563 3.48150 3.49379 3.51040 3.51267 3.52184 3.53994 3.54478 3.56024 3.58526 3.60198 3.61088 3.61970 3.65272 3.66010 3.67857 3.68926 3.69397 3.71000 3.73754 3.75539 3.76046 3.77320 3.77789 3.80004 3.81102 3.83704 3.84888 3.85943 3.87803 3.89167 3.89806 3.90508 3.92243 3.92573 3.95961 3.96725 3.98299 3.99617 4.02574 4.03306 4.04205 4.05369 4.07749 4.08407 4.08935 4.10933 4.12162 4.13117 4.14829 4.17076 4.18189 4.19608 4.20436 4.21530 4.23724 4.25372 4.28285 4.29451 4.31633 4.32146 4.32713 4.36544 4.36763 4.39054 4.40756 4.41391 4.44052 4.46629 4.48177 4.50819 4.53155 4.53665 4.56901 4.57400 4.60283 4.61699 4.64862 4.66831 4.68551 4.69879 4.71388 4.75347 4.75531 4.78929 4.83823 4.84222 4.85629 4.88901 4.90825 4.92359 4.95530 4.97474 4.99179 5.00910 5.04926 5.06961 5.07660 5.10419 5.12663 5.14220 5.17375 5.18582 5.19205 5.19810 5.21881 5.23334 5.24831 5.25916 5.29316 5.31108 5.33197 5.38097 5.40613 5.44671 5.47138 5.52749 5.54543 5.55477 5.56910 5.60414 5.64651 5.66326 5.68851 5.72399 5.74878 5.77870 5.79640 5.85367 6.08493 6.17316 6.19063 6.27256 6.42808 6.43667 6.44424 6.46106 6.60738 6.65745 6.69077 6.77205 6.84926 6.87585 7.08087 7.12457 7.13580 7.15559 22.78907 22.96559 23.16890 23.23043 23.36443 23.37785 23.50599 23.63521 23.73182 44.04714 44.08726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C O O H H H H H H H H -0.242819 -0.200641 -0.072946 0.252306 -0.137124 -0.207452 0.137216 0.185572 0.036001 -0.301745 -0.327936 0.133350 0.091522 0.107966 0.147241 0.082212 0.066475 0.126842 0.123958 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9061 -0.8251 -3.7726 4.8330 -73.3602 -53.5085 -69.2218 -1.7958 5.5490 2.8441 -7.9967 11.8550 -3.8583 -1.7958 5.5490 2.8441 -33.3535 -1.0601 -14.5572 -3.2886 -13.0271 -9.0860 9.7761 4.8014 -6.8884 0.4105 -854.8159 -484.8714 -500.5226 -9.7438 6.1532 5.2402 12.6439 29.6482 3.4987 -204.1348 -195.3707 -147.5789 5.5155 -2.0249 -4.9101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -497.8372844 9.617E-9 1.084E-5 -2.6013208,6.562319,-3.9609982,-5.109942,-3.3120521,-3.750093 C01 [X(C9H8O2)] 1.1528061 0.7347644 -1.3216304 0.000000418 0.000007636 -0.000009154 -0.000009263 -0.000006127 0.000003001 -0.000010614 -0.000002641 -0.000002522 0.000033861 -0.000028903 0.000013784 -0.000018822 0.000009227 -0.000005450 0.000012742 0.000000913 0.000004355 -0.000030604 0.000003751 0.000005180 0.000035154 -0.000009145 -0.000002687 -0.000019048 0.000011284 -0.000008459 0.000003256 -0.000004439 0.000005570 0.000007494 0.000012702 -0.000001353 -0.000000358 -0.000001680 0.000001452 -0.000004731 0.000002886 -0.000005307 -0.000003051 -0.000003382 -0.000005426 0.000006253 0.000002444 0.000006088 0.000001928 0.000000850 0.000004552 -0.000004082 -0.000001295 -0.000000790 -0.000000121 0.000007619 0.000002272 -0.000000410 -0.000001700 -0.000005103 140.0951 AuxInfo=1/0/N:2,1,3,5,6,4,8,7,9,11,10/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:19C3C3CCC3C3C3CC3O1O1HHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s1;s3;s3;s5;s4;s8;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-41 CROIX H-n ES64L-G16RevC.01 51 C1[X(C9H8O2)] 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 0 140.0951 AuxInfo=1/0/N:2,1,3,5,6,4,8,7,9,11,10/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:19C3C3CCC3C3C3CC3O1O1HHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s1;s3;s3;s5;s4;s8;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; H-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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 2 4 12 3 19 8 13 14 5 9 16 6 15 7 18 8 11 9 17 10 1.3278 1.5155 1.084 1.4928 1.0854 1.5463 1.0937 1.0951 1.5025 1.51 1.0896 1.3359 1.0848 1.4641 1.0835 1.5262 1.2132 1.5018 1.0894 1.2045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 3 2 2 2 8 8 13 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 1 1 1 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 8 8 8 9 9 9 4 12 12 3 19 19 8 13 14 13 14 14 5 9 16 9 16 16 6 15 15 7 18 18 8 11 11 7 9 17 9 17 17 8 10 10 121.6014 121.3222 117.0518 124.0557 119.4633 116.4671 113.8655 110.6644 108.6507 109.8105 107.6907 105.791 109.28 107.4408 110.8727 108.3425 110.7818 110.028 122.4477 117.1594 120.3762 121.5826 121.6554 116.7615 117.4865 122.4353 120.0776 110.4062 107.8139 109.7609 110.6321 107.5422 110.6976 111.2824 124.129 124.5783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 12 12 2 2 2 12 12 12 1 1 1 19 19 19 2 2 2 13 13 13 14 14 14 1 1 9 9 16 16 1 1 5 5 16 16 4 4 15 15 5 5 18 18 6 6 6 11 11 11 3 3 7 7 17 17 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 19 3 19 5 9 16 5 9 16 8 13 14 8 13 14 7 9 17 7 9 17 7 9 17 6 15 6 15 6 15 8 10 8 10 8 10 7 18 7 18 8 11 8 11 3 9 17 3 9 17 4 10 4 10 4 10 -2.8335 178.5755 179.0256 0.4346 -89.297 28.0486 148.3131 88.9199 -153.7346 -33.4701 7.0121 131.2717 -112.9901 -174.3583 -50.0987 65.6395 84.5886 -36.3711 -157.0285 -40.1292 -161.0889 78.2537 -154.8694 84.1709 -36.4865 85.6541 -92.8577 -31.1216 150.3665 -151.9015 29.5867 -59.8388 119.0331 58.1164 -123.0117 179.3626 -1.7655 1.449 -178.2789 179.9143 0.1864 1.9726 -178.2957 -178.2867 1.4449 -94.0344 25.2307 146.2347 86.2273 -154.5076 -33.5036 64.9192 -113.9466 -55.8991 125.2351 -175.0126 6.1215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00599 0.00634 0.00927 0.01155 0.01730 0.01823 0.02017 0.02600 0.03549 0.03664 0.04046 0.04205 0.04265 0.04532 0.04792 0.05231 0.06483 0.07368 0.07686 0.09326 0.10304 0.11099 0.11497 0.11723 0.14281 0.15011 0.16933 0.18238 0.18873 0.20578 0.21677 0.24363 0.24962 0.26713 0.28042 0.28501 0.30882 0.31310 0.33056 0.34044 0.34571 0.34664 0.35813 0.36002 0.36037 0.36385 0.54586 0.57947 0.83149 0.87118 Angle between quadratic step and forces= 70.08 degrees. 1 2 0.00024345 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.50927 2.86390 2.04848 2.82089 2.05106 2.92199 2.06683 2.06943 2.83937 2.85354 2.05910 2.52441 2.05002 2.76676 2.04749 2.88412 2.29261 2.83805 2.05871 2.27624 2.12234 2.11747 2.04294 2.16518 2.08503 2.03273 1.98733 1.93146 1.89631 1.91656 1.87956 1.84640 1.90730 1.87520 1.93509 1.89093 1.93351 1.92035 2.13711 2.04482 2.10096 2.12202 2.12329 2.03787 2.05053 2.13690 2.09575 1.92695 1.88171 1.91569 1.93090 1.87697 1.93204 1.94224 2.16646 2.17430 -0.04945 3.11673 3.12459 0.00758 -1.55853 0.48954 2.58855 1.55194 -2.68317 -0.58416 0.12238 2.29112 -1.97205 -3.04313 -0.87439 1.14563 1.47635 -0.63480 -2.74066 -0.70039 -2.81153 1.36578 -2.70298 1.46906 -0.63681 1.49495 -1.62067 -0.54318 2.62439 -2.65118 0.51638 -1.04438 2.07752 1.01432 -2.14696 3.13047 -0.03081 0.02529 -3.11155 3.14010 0.00325 0.03443 -3.11185 -3.11169 0.02522 -1.64121 0.44036 2.55228 1.50495 -2.69667 -0.58475 1.13305 -1.98874 -0.97562 2.18576 -3.05455 0.10684 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00003 0.00000 0.00022 0.00005 -0.00019 -0.00006 -0.00002 0.00001 -0.00000 -0.00000 0.00004 0.00003 0.00002 0.00001 0.00011 0.00005 0.00019 0.00012 0.00007 0.00020 -0.00028 -0.00025 -0.00030 -0.00027 -0.00024 -0.00029 0.00030 0.00039 0.00026 0.00030 0.00040 0.00027 0.00030 0.00040 0.00026 0.00020 0.00022 0.00009 0.00011 0.00020 0.00022 0.00021 0.00037 0.00018 0.00034 0.00003 0.00019 0.00005 -0.00001 0.00003 -0.00003 -0.00038 -0.00026 -0.00032 -0.00020 0.00036 0.00051 0.00033 0.00024 0.00040 0.00022 -0.00044 -0.00061 -0.00047 -0.00064 -0.00026 -0.00043 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00005 0.00000 -0.00000 0.00009 -0.00004 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00010 -0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00005 0.00016 0.00007 -0.00010 -0.00007 -0.00000 -0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00003 0.00000 0.00022 0.00005 -0.00019 -0.00006 -0.00002 0.00001 -0.00000 -0.00000 0.00004 0.00003 0.00002 0.00001 0.00011 0.00005 0.00019 0.00012 0.00007 0.00020 -0.00028 -0.00025 -0.00030 -0.00027 -0.00024 -0.00029 0.00030 0.00039 0.00026 0.00030 0.00040 0.00027 0.00030 0.00040 0.00026 0.00020 0.00022 0.00009 0.00011 0.00020 0.00022 0.00021 0.00037 0.00018 0.00034 0.00003 0.00019 0.00005 -0.00001 0.00003 -0.00003 -0.00038 -0.00026 -0.00032 -0.00020 0.00036 0.00051 0.00033 0.00024 0.00040 0.00022 -0.00044 -0.00061 -0.00047 -0.00064 -0.00026 -0.00043 2.50927 2.86385 2.04848 2.82088 2.05107 2.92194 2.06683 2.06943 2.83947 2.85350 2.05911 2.52440 2.05002 2.76677 2.04750 2.88422 2.29258 2.83804 2.05871 2.27625 2.12230 2.11750 2.04295 2.16519 2.08502 2.03273 1.98737 1.93142 1.89629 1.91657 1.87957 1.84639 1.90724 1.87536 1.93516 1.89084 1.93344 1.92035 2.13711 2.04479 2.10099 2.12205 2.12327 2.03786 2.05048 2.13692 2.09578 1.92695 1.88193 1.91574 1.93070 1.87691 1.93202 1.94225 2.16646 2.17430 -0.04942 3.11676 3.12461 0.00760 -1.55842 0.48959 2.58874 1.55207 -2.68311 -0.58396 0.12211 2.29087 -1.97235 -3.04339 -0.87463 1.14533 1.47664 -0.63440 -2.74041 -0.70008 -2.81113 1.36605 -2.70268 1.46946 -0.63655 1.49514 -1.62045 -0.54309 2.62450 -2.65098 0.51661 -1.04418 2.07789 1.01450 -2.14662 3.13050 -0.03062 0.02535 -3.11156 3.14013 0.00322 0.03405 -3.11211 -3.11201 0.02502 -1.64085 0.44087 2.55261 1.50519 -2.69627 -0.58453 1.13261 -1.98935 -0.97609 2.18513 -3.05481 0.10641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001124 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.335518e-08 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 2 4 12 3 19 8 13 14 5 9 16 6 15 7 18 8 11 9 17 10 1.3278 1.5155 1.084 1.4928 1.0854 1.5463 1.0937 1.0951 1.5025 1.51 1.0896 1.3359 1.0848 1.4641 1.0835 1.5262 1.2132 1.5018 1.0894 1.2045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 2 8 8 13 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 1 1 1 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 8 8 8 9 9 9 4 12 12 3 19 19 8 13 14 13 14 14 5 9 16 9 16 16 6 15 15 7 18 18 8 11 11 7 9 17 9 17 17 8 10 10 121.6014 121.3222 117.0518 124.0557 119.4633 116.4671 113.8655 110.6644 108.6507 109.8105 107.6907 105.791 109.28 107.4408 110.8727 108.3425 110.7818 110.028 122.4477 117.1594 120.3762 121.5826 121.6554 116.7615 117.4865 122.4353 120.0776 110.4062 107.8139 109.7609 110.6321 107.5422 110.6976 111.2824 124.129 124.5783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 12 12 2 2 2 12 12 12 1 1 1 19 19 19 2 2 2 13 13 13 14 14 14 1 1 9 9 16 16 1 1 5 5 16 16 4 4 15 15 5 5 18 18 6 6 6 11 11 11 3 3 7 7 17 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 3 19 3 19 5 9 16 5 9 16 8 13 14 8 13 14 7 9 17 7 9 17 7 9 17 6 15 6 15 6 15 8 10 8 10 8 10 7 18 7 18 8 11 8 11 3 9 17 3 9 17 4 10 4 10 4 -2.8335 178.5755 179.0256 0.4346 -89.297 28.0486 148.3131 88.9199 -153.7346 -33.4701 7.0121 131.2717 -112.9901 -174.3583 -50.0987 65.6395 84.5886 -36.3711 -157.0285 -40.1292 -161.0889 78.2537 -154.8694 84.1709 -36.4865 85.6541 -92.8577 -31.1216 150.3665 -151.9015 29.5867 -59.8388 119.0331 58.1164 -123.0117 179.3626 -1.7655 1.449 -178.2789 179.9143 0.1864 1.9726 -178.2957 -178.2867 1.4449 -94.0344 25.2307 146.2347 86.2273 -154.5076 -33.5036 64.9192 -113.9466 -55.8991 125.2351 -175.0126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 516 A 453 A 453 697 516 39 39 596.8842845447 19 19 19 1.00e+00 60 F 0.000000 1.327849 0.000000 2.492287 1.492752 0.000000 1.515511 2.483736 2.959078 0.000000 2.461322 3.252892 3.561650 1.502532 0.000000 3.235636 3.556370 3.400830 2.489164 1.335860 0.000000 3.449542 3.276645 2.523070 2.909053 2.444748 1.464108 0.000000 2.883150 2.546946 1.546251 2.486351 2.876575 2.556480 1.526212 0.000000 2.439008 2.752265 2.463174 1.510029 2.442499 2.796225 2.490008 1.501829 0.000000 3.384358 3.732839 3.376888 2.402515 3.412664 3.822237 3.474787 2.399942 1.204532 0.000000 4.555088 4.170357 3.185760 4.121483 3.548796 2.349646 1.213198 2.378468 3.582630 4.444289 0.000000 1.084010 2.105899 3.480721 2.228487 3.027381 3.984275 4.426220 3.965028 3.399820 4.223641 5.523483 0.000000 3.258720 2.139354 1.093719 3.800986 4.072744 3.614154 2.617653 2.175643 3.396188 4.352160 2.901789 4.160945 0.000000 3.141456 2.114968 1.095094 3.635529 4.484199 4.398701 3.413302 2.149240 2.880685 3.469210 3.965546 4.056978 1.745659 0.000000 3.058803 4.042032 4.565911 2.218674 1.084825 2.104041 3.434407 3.960172 3.392100 4.230785 4.447127 3.285081 5.045545 5.491104 0.000000 2.158887 3.321569 3.928490 1.089629 2.146320 3.335471 3.902776 3.430475 2.143476 2.559345 5.112026 2.464373 4.837764 4.458190 2.438098 0.000000 3.893202 3.440201 2.171817 3.435753 3.837186 3.378122 2.125667 1.089422 2.144496 2.572867 2.535128 4.974492 2.627324 2.338857 4.911063 4.263692 0.000000 4.174341 4.480602 4.326967 3.484775 2.116049 1.083485 2.178563 3.527596 3.856574 4.826343 2.603407 4.805015 4.349250 5.353476 2.453091 4.232087 4.239642 0.000000 2.087817 1.085372 2.202391 3.471525 4.180258 4.465233 4.190693 3.528300 3.817519 4.735268 4.950212 2.425315 2.509350 2.569525 4.856468 4.208629 4.331922 5.295170 0.000000 C9H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:2,1,3,5,6,4,8,7,9,11,10/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.1,11.1/rA:19C3C3CCC3C3C3CC3O1O1HHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s1;s3;s3;s5;s4;s8;s6;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.5731557 1.1686085 1.1326112 1 -497.837284377 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.69D-14 1.67D-09 XBig12= 1.12D+02 4.10D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.69D-14 1.67D-09 XBig12= 2.40D+01 5.65D-01. 57 vectors produced by pass 2 Test12= 2.69D-14 1.67D-09 XBig12= 4.60D-01 8.40D-02. 57 vectors produced by pass 3 Test12= 2.69D-14 1.67D-09 XBig12= 2.51D-03 6.24D-03. 57 vectors produced by pass 4 Test12= 2.69D-14 1.67D-09 XBig12= 7.40D-06 2.59D-04. 57 vectors produced by pass 5 Test12= 2.69D-14 1.67D-09 XBig12= 1.85D-08 1.60D-05. 27 vectors produced by pass 6 Test12= 2.69D-14 1.67D-09 XBig12= 3.89D-11 7.32D-07. 3 vectors produced by pass 7 Test12= 2.69D-14 1.67D-09 XBig12= 8.41D-14 2.71D-08. 1 vectors produced by pass 8 Test12= 2.69D-14 1.67D-09 XBig12= 8.72D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.68D-15 Solved reduced A of dimension 373 with 60 vectors. Isotropic polarizability for W= 0.000000 132.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9684.900S Thu Jan 5 14:01:51 2023 -19.20608 -19.19753 -10.31866 -10.31631 -10.26012 -10.24842 -10.24177 -10.24049 -10.23547 -10.23306 -10.23158 -1.08701 -1.07689 -0.90097 -0.82895 -0.80201 -0.75020 -0.69006 -0.62831 -0.60751 -0.57636 -0.52928 -0.50720 -0.49746 -0.48205 -0.46072 -0.45319 -0.44507 -0.43661 -0.43354 -0.40655 -0.39751 -0.38524 -0.37419 -0.34783 -0.30685 -0.27704 -0.27167 -0.25709 -0.06315 -0.01830 0.01039 0.05182 0.06267 0.07268 0.09052 0.10130 0.10739 0.11568 0.12145 0.13297 0.14457 0.16218 0.17060 0.18383 0.18658 0.20232 0.20715 0.22219 0.22923 0.24616 0.25281 0.26298 0.27666 0.27793 0.29159 0.30159 0.31291 0.33139 0.33929 0.34213 0.34949 0.36101 0.36725 0.37376 0.37771 0.38928 0.39548 0.40365 0.40870 0.41006 0.42233 0.42854 0.43524 0.43923 0.44661 0.45159 0.46658 0.47039 0.47465 0.48158 0.48515 0.49724 0.50556 0.51364 0.52948 0.55897 0.56275 0.57838 0.58341 0.59860 0.60795 0.62725 0.63270 0.65024 0.66213 0.67600 0.68198 0.68502 0.70711 0.72122 0.73590 0.76334 0.76731 0.78228 0.80325 0.82805 0.83978 0.85083 0.86125 0.87067 0.88644 0.89071 0.89495 0.91375 0.91540 0.94406 0.95728 0.97428 0.98965 0.99293 1.00449 1.01323 1.03363 1.03746 1.05835 1.06904 1.07347 1.08811 1.09863 1.11704 1.13867 1.14981 1.15056 1.16423 1.17588 1.19158 1.19541 1.21638 1.23528 1.24206 1.24778 1.26034 1.26307 1.26876 1.27487 1.29296 1.31269 1.33370 1.33947 1.35778 1.36251 1.37695 1.40242 1.41221 1.42137 1.42881 1.42976 1.45280 1.45989 1.46562 1.47726 1.48865 1.50328 1.52136 1.54188 1.56069 1.57284 1.59047 1.60158 1.61201 1.63655 1.63972 1.65414 1.67203 1.67843 1.70281 1.72602 1.74202 1.77540 1.78762 1.79960 1.82773 1.83293 1.85408 1.87733 1.89070 1.90375 1.94214 1.94594 1.98335 2.00236 2.00947 2.03259 2.04872 2.06247 2.09068 2.10491 2.12743 2.15006 2.16069 2.17641 2.21503 2.24996 2.25246 2.29312 2.30138 2.31909 2.34724 2.36535 2.38197 2.42388 2.44293 2.47918 2.48700 2.49212 2.51473 2.52479 2.56917 2.60110 2.60293 2.62899 2.65135 2.65523 2.68696 2.68883 2.70196 2.72779 2.76305 2.76588 2.78734 2.79683 2.80155 2.81497 2.81966 2.85134 2.85629 2.86661 2.87979 2.88751 2.91069 2.92898 2.94714 2.96382 2.97486 2.98930 3.00838 3.01294 3.02889 3.03990 3.04091 3.05050 3.07023 3.09084 3.10186 3.11012 3.12758 3.13030 3.13818 3.13976 3.15054 3.16214 3.18781 3.19399 3.20188 3.22412 3.22510 3.23765 3.25681 3.26381 3.27434 3.28379 3.29981 3.31276 3.33096 3.34726 3.35790 3.36462 3.37029 3.38301 3.39347 3.40032 3.41855 3.43411 3.44863 3.47563 3.48150 3.49379 3.51040 3.51267 3.52184 3.53994 3.54478 3.56024 3.58526 3.60198 3.61088 3.61970 3.65272 3.66010 3.67857 3.68926 3.69397 3.71000 3.73754 3.75539 3.76046 3.77320 3.77789 3.80004 3.81102 3.83704 3.84888 3.85943 3.87803 3.89167 3.89806 3.90508 3.92243 3.92573 3.95961 3.96725 3.98299 3.99617 4.02574 4.03306 4.04205 4.05369 4.07749 4.08407 4.08935 4.10933 4.12162 4.13117 4.14829 4.17076 4.18189 4.19608 4.20436 4.21530 4.23724 4.25372 4.28285 4.29451 4.31633 4.32146 4.32713 4.36544 4.36763 4.39054 4.40756 4.41391 4.44052 4.46629 4.48177 4.50819 4.53155 4.53665 4.56901 4.57400 4.60283 4.61699 4.64862 4.66831 4.68551 4.69879 4.71388 4.75347 4.75531 4.78929 4.83823 4.84222 4.85629 4.88901 4.90825 4.92359 4.95530 4.97474 4.99179 5.00910 5.04926 5.06961 5.07660 5.10419 5.12663 5.14220 5.17375 5.18582 5.19205 5.19810 5.21881 5.23334 5.24831 5.25916 5.29316 5.31108 5.33197 5.38097 5.40613 5.44671 5.47138 5.52749 5.54543 5.55477 5.56910 5.60414 5.64651 5.66326 5.68851 5.72399 5.74878 5.77870 5.79640 5.85367 6.08493 6.17316 6.19063 6.27256 6.42808 6.43667 6.44424 6.46106 6.60738 6.65745 6.69077 6.77205 6.84926 6.87585 7.08087 7.12457 7.13580 7.15559 22.78907 22.96559 23.16890 23.23043 23.36443 23.37785 23.50599 23.63521 23.73182 44.04714 44.08726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C O O H H H H H H H H -0.242816 -0.200643 -0.072947 0.252307 -0.137124 -0.207452 0.137214 0.185572 0.036002 -0.301746 -0.327934 0.133350 0.091522 0.107966 0.147241 0.082212 0.066475 0.126842 0.123959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C O O -0.109466 -0.076685 0.126542 0.334518 0.010117 -0.080610 0.137214 0.252048 0.036002 -0.301746 -0.327934 0.00000 144.231 14.527 138.147 1.619 4.871 113.972 172.952 26.911 154.911 -2.604 3.272 132.409 -9.4677 -0.0001 0.0006 0.0009 9.3636 21.9525 65.8709 121.0622 199.3983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.8563 121.0038 199.3966 214.8567 329.9737 383.8751 412.2094 442.4213 488.6814 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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) 0 1-A -497.8372844 7.213E-9 1.09E-5 0.1502192 0.1586785 -497.6786059 -497.6776617 -497.720706 -2.6012962,6.5623143,-3.9610181,-5.10991,-3.3120509,-3.7501014 C01 [X(C9H8O2)] 1.152803 0.7347654 -1.321632 0.0342151 -0.150841 -0.269501 -0.1503274 -0.019603 0.1272291 -0.4071393 0.0153623 -0.0658632 -0.1581171 0.119814 -0.146377 0.1239434 0.1733935 -0.0296163 -0.0969402 -0.0904239 -0.1186471 0.1822745 -0.1058632 -0.005689 -0.0900968 0.0261931 0.0475758 -0.0676388 0.1979417 0.1474641 -0.2751759 0.0682158 0.1424536 0.2144633 -0.0252829 0.294895 0.134867 0.1898673 -0.255284 0.6198927 0.2143541 0.1928001 0.0549017 0.1777214 -0.0895462 0.231971 -0.1587414 -0.0533362 -0.2872853 -0.0754992 0.0768563 -0.4363191 -0.7585766 0.057056 0.1661758 0.2268276 -0.202694 1.4399943 0.412836 0.3738619 0.7270772 1.4751277 -0.2603675 0.2920901 -0.3629436 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