Gaussian 16 GINC-EXP-12-44 CROIX T ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 39 39 467 (5D, 7F) def2TZVPP 54 54 C1[X(C10H9O)] C1[X(C10H9O)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 136.1064 -1 1 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3C3C3CC3C3C3CC3HHHHHHHC3HHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s7;/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_18372824/Gau-181328.inp" -scrdir="/scratch/croix/job_18372824/" mem=16GB nprocshared=8 chk=T.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 T Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 17 17 2 4 10 3 15 8 16 5 9 12 6 11 7 14 8 20 9 13 17 18 19 1.3955 1.5157 1.0929 1.3916 1.1012 1.5161 1.0949 1.5151 1.5105 1.1035 1.3439 1.097 1.5037 1.097 1.546 1.43 1.5104 1.1061 1.3386 1.0962 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 9 9 18 1 1 1 2 2 2 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 17 17 17 4 10 10 3 15 15 8 16 16 5 9 12 9 12 12 6 11 11 7 14 14 8 20 20 7 9 13 9 13 13 8 17 17 18 19 19 115.5756 123.4887 120.9078 124.4527 118.049 117.4983 120.0315 121.4115 118.4799 108.667 108.3217 111.5332 108.3999 109.6756 110.1699 123.2688 116.6097 119.9419 122.9193 119.3495 117.716 110.825 124.5875 124.5875 113.0866 109.39 111.0385 106.6832 107.6798 108.7903 110.9157 124.5466 124.5376 121.6596 121.3898 116.9411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 2 2 2 10 10 10 1 1 15 15 2 2 2 16 16 16 1 1 9 9 12 12 1 1 5 5 12 12 4 4 11 11 5 5 14 14 6 6 6 20 20 20 3 3 7 7 13 13 4 4 8 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 9 9 9 9 2 2 2 2 4 4 4 4 4 4 3 3 3 3 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 17 17 17 17 3 15 3 15 5 9 12 5 9 12 8 16 8 16 7 9 13 7 9 13 6 11 6 11 6 11 8 17 8 17 8 17 7 14 7 14 8 20 8 20 3 9 13 3 9 13 4 17 4 17 4 17 18 19 18 19 -5.878 174.1779 176.0328 -3.9113 -77.9258 39.6445 161.0527 100.217 -142.2127 -20.8045 -5.6107 177.6332 174.3337 -2.4224 100.6494 -18.0924 -138.1744 -82.5002 158.758 38.676 97.1168 -78.0 -20.4037 164.4795 -140.7259 44.1573 -64.3246 115.7614 53.4166 -126.4974 173.4305 -6.4834 4.23 -177.221 179.1912 -2.2598 -19.1658 160.8342 162.2629 -17.7371 -70.8523 49.4464 166.0911 109.1477 -130.5536 -13.9089 52.7924 -127.2936 -69.8537 110.0603 174.2426 -5.8434 -177.3267 1.5177 2.7708 -178.3847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 531 A 467 A 714 531 568.8757011246 20 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00800 0.00957 0.01094 0.01149 0.01352 0.01789 0.01991 0.02064 0.02166 0.02209 0.02900 0.03055 0.03173 0.03803 0.04581 0.05027 0.05206 0.06467 0.08515 0.10753 0.14724 0.15538 0.15779 0.15968 0.15995 0.16001 0.16056 0.16127 0.17312 0.20958 0.21665 0.24444 0.24802 0.27368 0.27565 0.28725 0.29481 0.30764 0.31342 0.32500 0.33047 0.33301 0.33597 0.34013 0.34052 0.34091 0.34142 0.34368 0.34687 0.42047 0.44952 0.51193 0.57692 0.66686 -7.50540419e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.62156 2.84831 2.04558 2.60800 2.05635 2.84680 2.04693 2.81852 2.82735 2.06007 2.57724 2.05065 2.72530 2.05243 2.88398 2.34117 2.81868 2.06150 2.51510 2.05175 2.05221 2.05333 2.14076 2.08452 2.14866 2.07017 2.06278 2.10359 2.12096 2.05508 1.68362 1.93365 1.97372 1.93653 1.97134 1.94987 2.13674 2.04105 2.10377 2.14566 2.09590 2.04120 1.99013 2.17289 2.11795 1.71943 1.93955 1.98099 1.94711 1.91063 1.95375 1.95135 2.16472 2.16711 2.12011 2.11831 2.04474 -0.07981 3.00039 -3.11804 -0.03784 -1.42634 0.58674 2.79123 1.61535 -2.65476 -0.45027 -0.03547 3.01351 -3.11590 -0.06693 1.67741 -0.36714 -2.58755 -1.37499 2.86365 0.64324 1.61649 -1.46396 -0.39427 2.80846 -2.59922 0.60351 -0.99090 2.14993 0.85781 -2.28454 3.07461 -0.06775 0.08099 -3.09296 -3.12388 -0.01465 -0.22293 2.98948 2.95007 -0.12070 -1.35353 0.68522 2.85748 1.71972 -2.52471 -0.35245 0.87465 -2.26618 -1.02547 2.11689 3.10984 -0.03099 -3.11035 0.02408 0.03038 -3.11837 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00005 0.00008 0.00001 -0.00003 0.00001 -0.00004 0.00002 -0.00006 -0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00007 -0.00006 0.00003 -0.00002 -0.00004 0.00006 -0.00005 -0.00002 0.00008 -0.00007 0.00005 0.00006 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00000 0.00004 -0.00003 -0.00001 0.00018 0.00010 0.00001 -0.00012 -0.00010 -0.00006 -0.00004 0.00006 -0.00001 -0.00000 0.00002 -0.00001 0.00028 0.00023 -0.00018 -0.00023 -0.00028 -0.00029 -0.00025 0.00016 0.00014 0.00019 -0.00008 0.00006 -0.00003 0.00011 -0.00009 -0.00009 -0.00010 -0.00022 -0.00021 -0.00023 0.00013 0.00009 0.00011 0.00007 0.00015 0.00011 0.00021 0.00038 0.00015 0.00032 0.00012 0.00029 -0.00030 0.00001 -0.00026 0.00005 0.00020 0.00038 -0.00011 0.00008 -0.00015 0.00002 -0.00021 -0.00033 -0.00016 -0.00039 0.00003 -0.00014 -0.00018 -0.00035 0.00008 -0.00009 -0.00008 0.00002 0.00011 0.00021 -0.00000 -0.00008 -0.00001 -0.00002 -0.00001 -0.00011 -0.00002 0.00006 -0.00005 0.00001 0.00008 -0.00002 -0.00012 0.00001 0.00012 0.00003 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00006 0.00003 0.00000 -0.00005 -0.00026 0.00007 -0.00005 0.00001 0.00012 0.00007 -0.00000 -0.00002 0.00004 -0.00000 0.00002 -0.00002 0.00003 0.00004 -0.00006 -0.00016 0.00003 0.00005 0.00002 0.00002 0.00003 0.00004 0.00001 -0.00006 -0.00001 0.00001 -0.00000 -0.00005 -0.00010 -0.00023 -0.00027 -0.00004 -0.00013 -0.00002 0.00013 0.00004 0.00015 0.00018 -0.00012 0.00023 -0.00007 -0.00015 -0.00010 -0.00021 0.00013 0.00019 0.00008 0.00006 -0.00022 0.00010 -0.00018 -0.00010 -0.00038 0.00020 0.00018 -0.00007 -0.00009 0.00016 0.00014 -0.00011 -0.00028 0.00018 0.00001 0.00010 -0.00007 0.00027 0.00009 -0.00004 -0.00008 -0.00002 0.00014 0.00009 0.00015 -0.00009 -0.00008 0.00008 0.00009 0.00002 0.00004 0.00018 -0.00007 0.00016 -0.00009 0.00005 0.00000 0.00000 -0.00004 -0.00000 -0.00015 0.00000 -0.00000 -0.00008 -0.00001 0.00011 -0.00001 -0.00011 -0.00000 0.00013 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00008 -0.00005 0.00002 -0.00004 -0.00008 0.00012 -0.00002 -0.00002 0.00002 -0.00034 0.00012 0.00000 0.00002 0.00011 0.00004 -0.00002 -0.00003 0.00007 -0.00002 0.00005 -0.00002 0.00006 0.00001 -0.00008 0.00001 0.00013 0.00006 -0.00010 -0.00008 -0.00003 0.00000 0.00007 -0.00007 -0.00001 0.00003 -0.00002 0.00023 0.00013 -0.00040 -0.00050 -0.00032 -0.00042 -0.00026 0.00029 0.00018 0.00034 0.00010 -0.00007 0.00020 0.00004 -0.00024 -0.00019 -0.00031 -0.00008 -0.00003 -0.00015 0.00019 -0.00013 0.00021 -0.00011 0.00005 -0.00027 0.00041 0.00056 0.00008 0.00023 0.00028 0.00043 -0.00041 -0.00027 -0.00008 0.00006 0.00030 0.00031 0.00016 0.00017 -0.00018 -0.00006 -0.00023 -0.00019 -0.00007 -0.00024 -0.00007 -0.00022 -0.00010 -0.00025 0.00010 -0.00005 0.00010 -0.00005 0.00027 0.00012 2.62161 2.84831 2.04558 2.60796 2.05635 2.84665 2.04693 2.81852 2.82727 2.06007 2.57735 2.05064 2.72519 2.05242 2.88411 2.34117 2.81868 2.06150 2.51511 2.05175 2.05221 2.05341 2.14071 2.08454 2.14862 2.07009 2.06290 2.10358 2.12094 2.05510 1.68328 1.93377 1.97372 1.93655 1.97146 1.94992 2.13672 2.04101 2.10383 2.14563 2.09595 2.04118 1.99020 2.17291 2.11787 1.71945 1.93968 1.98105 1.94701 1.91055 1.95372 1.95135 2.16479 2.16704 2.12010 2.11834 2.04472 -0.07958 3.00052 -3.11844 -0.03835 -1.42666 0.58632 2.79097 1.61563 -2.65457 -0.44993 -0.03537 3.01344 -3.11570 -0.06689 1.67716 -0.36733 -2.58786 -1.37507 2.86362 0.64309 1.61668 -1.46409 -0.39406 2.80835 -2.59917 0.60325 -0.99048 2.15050 0.85789 -2.28431 3.07489 -0.06732 0.08058 -3.09323 -3.12397 -0.01459 -0.22264 2.98979 2.95023 -0.12053 -1.35371 0.68516 2.85725 1.71953 -2.52478 -0.35269 0.87458 -2.26640 -1.02557 2.11663 3.10994 -0.03104 -3.11025 0.02403 0.03066 -3.11825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.000897 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.726177e-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 R21 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 17 17 2 4 10 3 15 8 16 5 9 12 6 11 7 14 8 20 9 13 17 18 19 1.3873 1.5073 1.0825 1.3801 1.0882 1.5065 1.0832 1.4915 1.4962 1.0901 1.3638 1.0852 1.4422 1.0861 1.5261 1.2389 1.4916 1.0909 1.3309 1.0857 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 9 9 18 1 1 1 2 2 2 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 17 17 17 4 10 10 3 15 15 8 16 16 5 9 12 9 12 12 6 11 11 7 14 14 8 20 20 7 9 13 9 13 13 8 17 17 18 19 19 117.6469 122.6566 119.4342 123.1094 118.6117 118.1887 120.5271 121.5218 117.7471 96.4641 110.79 113.0856 110.9551 112.9496 111.7196 122.4262 116.9433 120.5369 122.9371 120.0865 116.952 114.0263 124.4977 121.3493 98.5163 111.128 113.5024 111.561 109.4709 111.9418 111.8043 124.0291 124.1665 121.4736 121.3703 117.1548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 2 2 2 10 10 10 1 1 15 15 2 2 2 16 16 16 1 1 9 9 12 12 1 1 5 5 12 12 4 4 11 11 5 5 14 14 6 6 6 20 20 20 3 3 7 7 13 13 4 4 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 9 9 9 2 2 2 2 4 4 4 4 4 4 3 3 3 3 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 17 17 17 3 15 3 15 5 9 12 5 9 12 8 16 8 16 7 9 13 7 9 13 6 11 6 11 6 11 8 17 8 17 8 17 7 14 7 14 8 20 8 20 3 9 13 3 9 13 4 17 4 17 4 17 18 19 18 -4.5725 171.9096 -178.6505 -2.1683 -81.7233 33.6179 159.9258 92.5525 -152.1063 -25.7984 -2.032 172.6615 -178.5282 -3.8347 96.1085 -21.0358 -148.2556 -78.7809 164.0749 36.855 92.6181 -83.879 -22.5898 160.9132 -148.9242 34.5788 -56.7742 123.1822 49.149 -130.8946 176.162 -3.8816 4.6404 -177.2137 -178.9854 -0.8394 -12.7732 171.2845 169.0265 -6.9158 -77.5515 39.2603 163.7217 98.5329 -144.6552 -20.1939 50.1138 -129.8425 -58.755 121.2887 178.1809 -1.7754 -178.2101 1.3796 1.7409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3C3C3CC3C3C3CC3HHHHHHHC3HHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.395454 0.000000 2.466005 1.391636 0.000000 1.515673 2.463879 2.848442 0.000000 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0.103746 0.111310 -0.316137 0.097607 0.095803 -0.536200 -1.00000 -19.11694 -10.24549 -10.20484 -10.20051 -10.20019 -10.19105 -10.17923 -10.17626 -10.17176 -10.16908 -10.16763 -0.99205 -0.86289 -0.76488 -0.75531 -0.74186 -0.66291 -0.60890 -0.57475 -0.55071 -0.50659 -0.48621 -0.45104 -0.43824 -0.43076 -0.40120 -0.38896 -0.38442 -0.37381 -0.36661 -0.35169 -0.34236 -0.30738 -0.29587 -0.27121 -0.24331 -0.22209 -0.19815 -0.12755 0.01707 0.04483 0.07341 0.08077 0.10406 0.11073 0.11876 0.13416 0.14034 0.14488 0.15227 0.16272 0.16734 0.17343 0.19392 0.20816 0.21378 0.22321 0.23578 0.23844 0.25167 0.25819 0.26452 0.27442 0.27850 0.29292 0.30057 0.31544 0.31969 0.33353 0.33700 0.35651 0.36417 0.37113 0.38103 0.39736 0.40346 0.40720 0.42034 0.43001 0.43682 0.44688 0.45343 0.45474 0.45987 0.46520 0.46838 0.47611 0.48070 0.49303 0.49610 0.50308 0.50569 0.51182 0.52451 0.52974 0.54900 0.55312 0.55806 0.57601 0.59279 0.59595 0.60834 0.61741 0.63024 0.64381 0.65409 0.66475 0.67703 0.69451 0.70152 0.71249 0.72143 0.72815 0.74247 0.77059 0.78922 0.81083 0.83946 0.84496 0.85912 0.87647 0.87774 0.88858 0.89294 0.90582 0.90881 0.92035 0.94255 0.95290 0.96093 0.96810 0.98411 0.99682 1.01086 1.02285 1.04205 1.05649 1.06038 1.07099 1.09012 1.09678 1.10925 1.12339 1.13405 1.14131 1.14970 1.15544 1.17204 1.18670 1.19202 1.20864 1.22237 1.22892 1.23899 1.24973 1.25879 1.27820 1.28204 1.28896 1.29506 1.31041 1.32064 1.32985 1.34807 1.35332 1.37545 1.39362 1.40510 1.41196 1.41950 1.43705 1.45424 1.46025 1.46583 1.47314 1.47926 1.50352 1.50913 1.52856 1.53469 1.54169 1.55054 1.57441 1.57993 1.60176 1.60446 1.61635 1.64099 1.65100 1.67210 1.70021 1.71153 1.72102 1.74757 1.75939 1.76602 1.77269 1.80603 1.82214 1.83605 1.84787 1.87343 1.88713 1.90732 1.92744 1.95120 1.96719 1.98403 2.00421 2.02626 2.03703 2.05563 2.06755 2.08584 2.10078 2.12279 2.15009 2.17874 2.19326 2.20669 2.24328 2.26848 2.28900 2.32373 2.34724 2.37865 2.39186 2.42251 2.44456 2.45867 2.47752 2.51628 2.53678 2.55236 2.57372 2.59195 2.61335 2.62372 2.63966 2.65809 2.68190 2.70343 2.71232 2.74400 2.75354 2.76572 2.77407 2.78213 2.78755 2.79780 2.81616 2.82069 2.83092 2.85003 2.87548 2.90014 2.90334 2.91733 2.92142 2.92655 2.92976 2.94384 2.98823 2.99030 2.99521 3.01195 3.01973 3.04459 3.04730 3.06843 3.08310 3.08962 3.10633 3.10993 3.12620 3.13336 3.14329 3.15296 3.17582 3.19113 3.19973 3.21103 3.22765 3.23445 3.25048 3.25362 3.26010 3.27537 3.28201 3.29101 3.30563 3.31339 3.33172 3.33822 3.36267 3.37256 3.38082 3.38922 3.39374 3.41854 3.42287 3.42689 3.43832 3.44949 3.45311 3.45854 3.46692 3.47803 3.50213 3.51913 3.53275 3.53627 3.54878 3.56055 3.57893 3.58707 3.60624 3.61081 3.61777 3.63389 3.65278 3.66023 3.67910 3.70231 3.72634 3.73503 3.74772 3.75333 3.76181 3.78833 3.79572 3.80047 3.81861 3.82542 3.83043 3.84125 3.84906 3.86426 3.88836 3.89452 3.90535 3.92202 3.92565 3.94938 3.95772 3.96582 3.98022 4.00078 4.01141 4.01353 4.02911 4.05178 4.06521 4.07127 4.07595 4.08633 4.09022 4.10753 4.11390 4.12943 4.14982 4.16776 4.19057 4.19900 4.21590 4.23220 4.23956 4.25220 4.27250 4.28844 4.29346 4.35091 4.35230 4.35763 4.36376 4.37013 4.38916 4.41211 4.42366 4.46651 4.47359 4.48350 4.49232 4.50848 4.52872 4.55242 4.57038 4.58735 4.60902 4.61925 4.63877 4.64970 4.66029 4.69281 4.70168 4.73498 4.75278 4.78024 4.81957 4.84232 4.86076 4.88350 4.90983 4.92181 4.93816 4.94557 4.96873 4.98096 4.99011 5.03824 5.05497 5.06111 5.09394 5.11450 5.12237 5.14993 5.16402 5.19271 5.22208 5.23612 5.24526 5.25609 5.27851 5.29824 5.30146 5.32317 5.35134 5.35369 5.42456 5.45329 5.46091 5.49713 5.52521 5.56812 5.58159 5.61651 5.64742 5.68640 5.69809 5.72256 5.77830 5.81247 5.84986 5.89477 5.93214 6.11756 6.20601 6.25149 6.35058 6.47731 6.50193 6.69657 6.79749 6.93813 7.16644 7.19811 22.92009 23.09387 23.13643 23.28688 23.31302 23.39904 23.44927 23.63633 23.76756 23.78817 44.15130 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C H H H H H H H C H H O -0.453277 -0.155348 -0.461081 0.315495 -0.229158 -0.290034 0.121544 0.334366 -0.224251 0.119595 0.122546 0.056263 0.028500 0.086928 0.106762 0.110733 -0.312555 0.095894 0.094878 -0.467797 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3857 0.3521 1.6379 4.6948 -90.3621 -71.9847 -72.1751 -1.6126 -4.8160 -1.8784 -12.1881 6.1893 5.9989 -1.6126 -4.8160 -1.8784 -44.1792 6.0592 7.9730 3.7733 -4.7196 10.3442 6.1011 -4.2383 -2.5175 -2.2238 -1005.6832 -630.9809 -507.4019 -18.5601 -24.7594 6.5973 -6.7728 -22.3360 -9.1089 -240.0332 -217.8584 -176.8720 0.8461 -3.0849 0.3805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -461.3883981 3.794E-9 2.207E-5 -8.1186924,3.1788758,4.9398166,-4.1023326,2.6731196,1.9006299 C01 [X(C10H9O1)] 1.050546 0.7989919 -1.2921325 -0.000031803 -0.000011343 -0.000034583 0.000015009 0.000011528 0.000021758 -0.000002379 0.000047379 -0.000014311 -0.000008563 0.000032934 0.000012574 0.000016651 -0.000029370 -0.000012078 -0.000022616 -0.000016542 0.000052156 0.000000269 -0.000045225 -0.000013365 0.000060681 0.000007776 0.000028080 -0.000010751 -0.000018206 -0.000026391 0.000003427 0.000018134 -0.000009287 -0.000006889 -0.000010625 0.000008727 -0.000018136 -0.000004964 -0.000010543 0.000006101 0.000006283 -0.000002630 0.000003304 -0.000018864 0.000029573 0.000023468 0.000020983 -0.000015710 0.000027541 0.000018783 0.000003172 -0.000035330 0.000003664 -0.000013080 -0.000011500 0.000000679 -0.000010676 -0.000033969 -0.000002544 -0.000020692 0.000025485 -0.000010460 0.000027305 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3C3C3CC3C3C3CC3HHHHHHHC3HHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-12-44 CROIX T ES64L-G16RevC.01 54 C1[X(C10H9O)] 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 0 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3C3C3CC3C3C3CC3HHHHHHHC3HHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;; T Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 17 17 2 4 10 3 15 8 16 5 9 12 6 11 7 14 8 20 9 13 17 18 19 1.3873 1.5073 1.0825 1.3801 1.0882 1.5065 1.0832 1.4915 1.4962 1.0901 1.3638 1.0852 1.4422 1.0861 1.5261 1.2389 1.4916 1.0909 1.3309 1.0857 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 9 9 18 1 1 1 2 2 2 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 17 17 17 4 10 10 3 15 15 8 16 16 5 9 12 9 12 12 6 11 11 7 14 14 8 20 20 7 9 13 9 13 13 8 17 17 18 19 19 117.6469 122.6566 119.4342 123.1094 118.6117 118.1887 120.5271 121.5218 117.7471 96.4641 110.79 113.0856 110.9551 112.9496 111.7196 122.4262 116.9433 120.5369 122.9371 120.0865 116.952 114.0263 124.4977 121.3493 98.5163 111.128 113.5024 111.561 109.4709 111.9418 111.8043 124.0291 124.1665 121.4736 121.3703 117.1548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 10 10 2 2 2 10 10 10 1 1 15 15 2 2 2 16 16 16 1 1 9 9 12 12 1 1 5 5 12 12 4 4 11 11 5 5 14 14 6 6 6 20 20 20 3 3 7 7 13 13 4 4 8 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 9 9 9 9 2 2 2 2 4 4 4 4 4 4 3 3 3 3 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 17 17 17 17 3 15 3 15 5 9 12 5 9 12 8 16 8 16 7 9 13 7 9 13 6 11 6 11 6 11 8 17 8 17 8 17 7 14 7 14 8 20 8 20 3 9 13 3 9 13 4 17 4 17 4 17 18 19 18 19 -4.5725 171.9096 -178.6505 -2.1683 -81.7233 33.6179 159.9258 92.5525 -152.1063 -25.7984 -2.032 172.6615 -178.5282 -3.8347 96.1085 -21.0358 -148.2556 -78.7809 164.0749 36.855 92.6181 -83.879 -22.5898 160.9132 -148.9242 34.5788 -56.7742 123.1822 49.149 -130.8946 176.162 -3.8816 4.6404 -177.2137 -178.9854 -0.8394 -12.7732 171.2845 169.0265 -6.9158 -77.5515 39.2603 163.7217 98.5329 -144.6552 -20.1939 50.1138 -129.8425 -58.755 121.2887 178.1809 -1.7754 -178.2101 1.3796 1.7409 -178.6694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00571 0.00704 0.00795 0.00988 0.01291 0.01594 0.01826 0.02022 0.02163 0.02237 0.02794 0.03128 0.03476 0.03880 0.03903 0.04177 0.04454 0.04698 0.07308 0.08500 0.09873 0.10134 0.10689 0.10907 0.11265 0.11768 0.11865 0.14568 0.15877 0.16242 0.17157 0.18233 0.19664 0.23798 0.24946 0.25569 0.27908 0.29938 0.31719 0.32684 0.33874 0.34163 0.34954 0.35494 0.35537 0.35697 0.35747 0.35995 0.36241 0.39060 0.43415 0.48837 0.61982 0.70251 Angle between quadratic step and forces= 61.91 degrees. 1 2 0.00018388 0.00000004 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.62156 2.84831 2.04558 2.60800 2.05635 2.84680 2.04693 2.81852 2.82735 2.06007 2.57724 2.05065 2.72530 2.05243 2.88398 2.34117 2.81868 2.06150 2.51510 2.05175 2.05221 2.05333 2.14076 2.08452 2.14866 2.07017 2.06278 2.10359 2.12096 2.05508 1.68362 1.93365 1.97372 1.93653 1.97134 1.94987 2.13674 2.04105 2.10377 2.14566 2.09590 2.04120 1.99013 2.17289 2.11795 1.71943 1.93955 1.98099 1.94711 1.91063 1.95375 1.95135 2.16472 2.16711 2.12011 2.11831 2.04474 -0.07981 3.00039 -3.11804 -0.03784 -1.42634 0.58674 2.79123 1.61535 -2.65476 -0.45027 -0.03547 3.01351 -3.11590 -0.06693 1.67741 -0.36714 -2.58755 -1.37499 2.86365 0.64324 1.61649 -1.46396 -0.39427 2.80846 -2.59922 0.60351 -0.99090 2.14993 0.85781 -2.28454 3.07461 -0.06775 0.08099 -3.09296 -3.12388 -0.01465 -0.22293 2.98948 2.95007 -0.12070 -1.35353 0.68522 2.85748 1.71972 -2.52471 -0.35245 0.87465 -2.26618 -1.02547 2.11689 3.10984 -0.03099 -3.11035 0.02408 0.03038 -3.11837 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00000 -0.00005 -0.00000 -0.00018 0.00000 0.00003 -0.00010 -0.00001 0.00014 -0.00002 -0.00015 0.00000 0.00022 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00011 -0.00002 0.00002 -0.00008 -0.00005 0.00012 0.00001 -0.00003 -0.00001 -0.00047 0.00018 0.00000 0.00005 0.00010 0.00009 -0.00004 -0.00004 0.00010 0.00000 0.00000 -0.00000 0.00004 0.00007 -0.00011 -0.00002 0.00012 0.00007 -0.00007 -0.00007 -0.00003 0.00000 0.00007 -0.00007 -0.00002 0.00003 -0.00001 0.00040 0.00020 -0.00071 -0.00092 -0.00049 -0.00061 -0.00035 0.00059 0.00047 0.00073 0.00005 -0.00025 0.00026 -0.00004 -0.00029 -0.00024 -0.00035 0.00000 0.00005 -0.00006 0.00017 -0.00021 0.00019 -0.00019 -0.00004 -0.00042 0.00050 0.00057 0.00005 0.00013 0.00029 0.00036 -0.00035 -0.00028 0.00004 0.00011 0.00027 0.00027 0.00020 0.00020 -0.00017 -0.00008 -0.00022 -0.00017 -0.00007 -0.00021 -0.00005 -0.00012 -0.00005 -0.00013 0.00012 0.00004 0.00017 0.00000 0.00025 0.00009 0.00006 -0.00004 -0.00000 -0.00005 -0.00000 -0.00018 0.00000 0.00003 -0.00010 -0.00001 0.00014 -0.00002 -0.00015 0.00000 0.00022 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00011 -0.00002 0.00002 -0.00008 -0.00005 0.00012 0.00001 -0.00003 -0.00001 -0.00047 0.00018 0.00000 0.00005 0.00010 0.00009 -0.00004 -0.00004 0.00010 0.00000 0.00000 -0.00000 0.00004 0.00007 -0.00011 -0.00002 0.00012 0.00007 -0.00007 -0.00007 -0.00003 0.00000 0.00007 -0.00007 -0.00002 0.00003 -0.00001 0.00040 0.00020 -0.00071 -0.00092 -0.00049 -0.00061 -0.00035 0.00059 0.00047 0.00073 0.00005 -0.00025 0.00026 -0.00004 -0.00029 -0.00024 -0.00035 0.00000 0.00005 -0.00006 0.00017 -0.00021 0.00019 -0.00019 -0.00004 -0.00042 0.00050 0.00057 0.00005 0.00013 0.00029 0.00036 -0.00035 -0.00028 0.00004 0.00011 0.00027 0.00027 0.00020 0.00020 -0.00017 -0.00008 -0.00022 -0.00017 -0.00007 -0.00021 -0.00005 -0.00012 -0.00005 -0.00013 0.00012 0.00004 0.00017 0.00000 0.00025 0.00009 2.62161 2.84827 2.04557 2.60796 2.05635 2.84662 2.04693 2.81854 2.82725 2.06006 2.57739 2.05063 2.72516 2.05243 2.88420 2.34119 2.81866 2.06149 2.51512 2.05175 2.05221 2.05343 2.14074 2.08454 2.14858 2.07011 2.06290 2.10361 2.12093 2.05507 1.68315 1.93383 1.97372 1.93658 1.97144 1.94996 2.13670 2.04100 2.10387 2.14566 2.09591 2.04119 1.99017 2.17296 2.11784 1.71942 1.93967 1.98106 1.94704 1.91056 1.95372 1.95136 2.16479 2.16704 2.12009 2.11835 2.04472 -0.07940 3.00059 -3.11875 -0.03876 -1.42683 0.58614 2.79089 1.61593 -2.65429 -0.44954 -0.03541 3.01326 -3.11564 -0.06697 1.67712 -0.36739 -2.58790 -1.37498 2.86370 0.64318 1.61666 -1.46417 -0.39408 2.80827 -2.59926 0.60309 -0.99040 2.15051 0.85786 -2.28441 3.07489 -0.06738 0.08064 -3.09324 -3.12385 -0.01454 -0.22266 2.98975 2.95027 -0.12051 -1.35370 0.68515 2.85726 1.71956 -2.52478 -0.35266 0.87460 -2.26630 -1.02552 2.11676 3.10996 -0.03095 -3.11019 0.02408 0.03064 -3.11828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.000757 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.767757e-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 R21 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 17 17 2 4 10 3 15 8 16 5 9 12 6 11 7 14 8 20 9 13 17 18 19 1.3873 1.5073 1.0825 1.3801 1.0882 1.5065 1.0832 1.4915 1.4962 1.0901 1.3638 1.0852 1.4422 1.0861 1.5261 1.2389 1.4916 1.0909 1.3309 1.0857 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 9 9 18 1 1 1 2 2 2 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 17 17 17 4 10 10 3 15 15 8 16 16 5 9 12 9 12 12 6 11 11 7 14 14 8 20 20 7 9 13 9 13 13 8 17 17 18 19 19 117.6469 122.6566 119.4342 123.1094 118.6117 118.1887 120.5271 121.5218 117.7471 96.4641 110.79 113.0856 110.9551 112.9496 111.7196 122.4262 116.9433 120.5369 122.9371 120.0865 116.952 114.0263 124.4977 121.3493 98.5163 111.128 113.5024 111.561 109.4709 111.9418 111.8043 124.0291 124.1665 121.4736 121.3703 117.1548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 2 2 2 10 10 10 1 1 15 15 2 2 2 16 16 16 1 1 9 9 12 12 1 1 5 5 12 12 4 4 11 11 5 5 14 14 6 6 6 20 20 20 3 3 7 7 13 13 4 4 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 9 9 9 2 2 2 2 4 4 4 4 4 4 3 3 3 3 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 17 17 17 3 15 3 15 5 9 12 5 9 12 8 16 8 16 7 9 13 7 9 13 6 11 6 11 6 11 8 17 8 17 8 17 7 14 7 14 8 20 8 20 3 9 13 3 9 13 4 17 4 17 4 17 18 19 18 -4.5725 171.9096 -178.6505 -2.1683 -81.7233 33.6179 159.9258 92.5525 -152.1063 -25.7984 -2.032 172.6615 -178.5282 -3.8347 96.1085 -21.0358 -148.2556 -78.7809 164.0749 36.855 92.6181 -83.879 -22.5898 160.9132 -148.9242 34.5788 -56.7742 123.1822 49.149 -130.8946 176.162 -3.8816 4.6404 -177.2137 -178.9854 -0.8394 -12.7732 171.2845 169.0265 -6.9158 -77.5515 39.2603 163.7217 98.5329 -144.6552 -20.1939 50.1138 -129.8425 -58.755 121.2887 178.1809 -1.7754 -178.2101 1.3796 1.7409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 531 A 467 A 467 714 531 39 39 584.3906572472 20 20 20 1.00e+00 60 F 0.000000 1.387268 0.000000 2.433269 1.380096 0.000000 1.507260 2.477269 2.847903 0.000000 2.236642 2.925652 3.172544 1.491494 0.000000 3.074039 3.182443 2.927029 2.503200 1.363819 0.000000 3.486290 3.161480 2.297708 2.949803 2.465498 1.442168 0.000000 2.906572 2.507229 1.506463 2.474105 2.830118 2.490220 1.526136 0.000000 2.472092 2.792340 2.472678 1.496170 2.461550 2.813044 2.495396 1.491584 0.000000 1.082473 2.171839 3.420574 2.246590 2.842708 3.859787 4.483336 3.988450 3.432563 0.000000 2.739480 3.628133 4.118852 2.206545 1.085158 2.131076 3.447756 3.911354 3.432833 2.960279 0.000000 2.179176 3.388092 3.883442 1.090143 2.163550 3.365062 3.924253 3.429661 2.152700 2.505297 2.478737 0.000000 3.899209 3.379298 2.184084 3.433686 3.860624 3.395453 2.151521 1.090898 2.151955 4.974844 4.945650 4.280351 0.000000 3.946397 4.008320 3.785323 3.487843 2.127140 1.086098 2.163174 3.473049 3.890307 4.595034 2.459693 4.256357 4.289173 0.000000 2.134114 1.088176 2.123113 3.467170 3.795044 4.007209 4.034369 3.487720 3.870852 2.493109 4.332917 4.292075 4.265451 4.675773 0.000000 3.412307 2.154320 1.083187 3.922129 4.093373 3.593922 2.763532 2.227587 3.451704 4.316092 5.011996 4.965624 2.523289 4.275456 2.461506 0.000000 3.551000 3.953741 3.593029 2.497725 3.586850 3.987883 3.562313 2.495191 1.330933 4.376246 4.448341 2.646911 2.648375 5.025678 4.989115 4.474063 0.000000 4.422621 4.568581 3.936561 3.488688 4.464037 4.616339 3.881634 2.752969 2.111668 5.310500 5.395834 3.730226 2.449484 5.621482 5.564933 4.629451 1.085739 0.000000 3.877321 4.571744 4.467474 2.751490 3.933062 4.602017 4.437992 3.485019 2.110821 4.495357 4.598461 2.444474 3.731706 5.605415 5.574588 5.417456 1.085983 1.853228 0.000000 4.668032 4.151263 3.088203 4.184125 3.603945 2.374569 1.238895 2.414802 3.581922 5.660949 4.496824 5.137216 2.560733 2.639369 4.892521 3.154468 4.474158 4.555412 5.412404 0.000000 C10H9O(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:17,2,1,3,5,6,9,4,8,7,20/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:20C3C3C3CC3C3C3CC3HHHHHHHC3HHO1/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s1;s5;s4;s8;s6;s2;s3;s9;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;; 1.6383532 1.2327739 1.1148545 1 -461.388398107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.65D-14 1.59D-09 XBig12= 2.38D+02 8.92D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.65D-14 1.59D-09 XBig12= 5.54D+01 1.14D+00. 60 vectors produced by pass 2 Test12= 2.65D-14 1.59D-09 XBig12= 6.54D-01 1.03D-01. 60 vectors produced by pass 3 Test12= 2.65D-14 1.59D-09 XBig12= 3.81D-03 8.52D-03. 60 vectors produced by pass 4 Test12= 2.65D-14 1.59D-09 XBig12= 1.74D-05 7.08D-04. 60 vectors produced by pass 5 Test12= 2.65D-14 1.59D-09 XBig12= 5.09D-08 2.30D-05. 29 vectors produced by pass 6 Test12= 2.65D-14 1.59D-09 XBig12= 1.24D-10 9.07D-07. 3 vectors produced by pass 7 Test12= 2.65D-14 1.59D-09 XBig12= 2.63D-13 4.12D-08. 2 vectors produced by pass 8 Test12= 2.65D-14 1.59D-09 XBig12= 1.18D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 394 with 63 vectors. Isotropic polarizability for W= 0.000000 187.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C H H H H H H H C H H O -0.453278 -0.155348 -0.461081 0.315495 -0.229158 -0.290034 0.121545 0.334366 -0.224251 0.119595 0.122546 0.056263 0.028500 0.086928 0.106762 0.110733 -0.312555 0.095894 0.094878 -0.467797 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 17 20 C C C C C C C C C C O -0.333682 -0.048586 -0.350348 0.371758 -0.106613 -0.203106 0.121545 0.362865 -0.224251 -0.121784 -0.467797 -1.00000 209.213 11.171 172.000 7.060 -0.895 181.521 260.696 25.103 180.854 9.691 1.331 207.580 -29.3596 -0.0005 0.0004 0.0006 17.4078 39.8635 129.5815 147.8528 231.9484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 129.3618 147.5443 231.8032 258.4929 334.5723 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