Gaussian 16 GINC-EXP-9-01 CROIX X ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 40 40 467 (5D, 7F) def2TZVPP 54 54 C1[X(C9H9O2)] C1[X(C9H9O2)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 140.0951 -1 1 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,5.3,8.3,9.3,10.1,11.1/rA:20C3CCC3HCC3HHC3C3CO1O1HHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;/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_18372832/Gau-174528.inp" -scrdir="/scratch/croix/job_18372832/" mem=30GB nprocshared=16 chk=X.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 X 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 2 3 3 3 3 4 6 6 6 7 7 10 10 11 12 12 2 4 5 6 9 11 4 7 8 10 18 12 16 19 12 13 11 17 14 15 20 1.5099 1.3354 1.0952 1.498 1.0978 1.5922 1.5065 1.5247 1.0993 1.5164 1.0943 1.3488 1.07 1.07 1.4851 1.2243 1.388 1.0939 1.245 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 1 6 6 9 4 4 4 7 7 8 1 1 3 2 2 2 12 12 16 3 3 12 3 3 11 2 2 10 6 6 6 7 7 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 4 5 5 6 9 11 9 11 11 7 8 10 8 10 10 3 18 18 12 16 19 16 19 19 12 13 13 11 17 17 10 14 14 7 15 20 15 20 20 117.7658 119.4881 122.6767 109.6038 111.6725 110.1577 110.4458 108.0386 106.8257 111.7929 111.2163 111.3403 106.0483 104.4488 111.691 117.2932 122.4547 120.2508 123.3807 106.3817 106.3817 106.3817 106.3817 107.0157 118.0941 122.0609 119.7658 119.4896 118.6295 120.3598 111.8636 116.6478 131.4372 126.1514 105.6963 105.6963 105.6963 105.6963 106.6236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 4 5 5 5 2 2 5 5 1 1 1 9 9 9 11 11 11 1 1 6 6 9 9 7 7 8 8 10 10 4 4 8 8 10 10 4 4 7 7 8 8 2 2 2 16 16 16 19 19 19 3 3 3 13 13 13 3 3 17 17 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 2 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 11 6 9 11 6 9 11 3 18 3 18 12 16 19 12 16 19 12 16 19 10 14 10 14 10 14 1 18 1 18 1 18 12 13 12 13 12 13 11 17 11 17 11 17 7 15 20 7 15 20 7 15 20 6 15 20 6 15 20 2 14 2 14 -70.9206 166.3579 47.8237 106.1311 -16.5904 -135.1246 -4.8804 175.5296 178.1686 -1.4214 61.6343 -175.2906 -61.4408 -174.9191 -51.844 62.0057 -58.4125 64.6626 178.5124 -44.185 138.1229 75.5131 -102.179 -165.6517 16.6562 76.5195 -103.881 -165.1481 14.4514 -39.8854 139.7141 -54.682 128.5631 -176.052 7.1931 65.8313 -110.9236 41.617 -152.3928 -79.198 86.7922 166.6146 -27.3952 -1.6138 121.9822 -125.2097 -124.6889 -1.0929 111.7152 121.4614 -114.9427 -2.1346 -3.5276 -127.1235 120.0684 173.3043 49.7084 -63.0997 0.6357 177.8839 -165.108 12.1402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 714 531 612.6679400607 20 1.00e+00 60 F Berny optimization. local minimum Step number 24 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00731 0.00938 0.01153 0.01287 0.01763 0.01894 0.02693 0.02908 0.03765 0.04376 0.04836 0.04926 0.05117 0.05757 0.06124 0.06389 0.06415 0.08836 0.09598 0.09682 0.10342 0.11098 0.12474 0.13810 0.14941 0.15918 0.16132 0.17860 0.19856 0.20364 0.22477 0.25239 0.26540 0.27677 0.28533 0.29413 0.30403 0.31946 0.32853 0.33863 0.34197 0.34198 0.34354 0.35152 0.37099 0.37154 0.37251 0.37324 0.39391 0.44147 0.57123 0.83649 0.95238 -8.32400647e-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 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.83180 2.51157 2.05308 2.90643 2.06320 2.91878 2.83411 2.85308 2.06146 2.86261 2.05137 2.89976 2.06717 2.07125 2.86997 2.30715 2.60768 2.04913 2.38015 2.06311 2.07314 2.06419 2.09247 2.12570 1.93277 1.94439 1.95887 1.89697 1.86043 1.86675 1.96083 1.95447 1.95514 1.88507 1.75173 1.94624 2.05991 2.13538 2.08768 2.01286 1.87295 1.92451 1.90734 1.88093 1.85949 2.05676 2.13020 2.09594 2.08512 2.06683 2.12221 1.98129 2.04985 2.25050 2.09636 1.91827 1.89949 1.86648 1.81473 1.85248 -1.33337 2.83633 0.74347 1.76556 -0.34793 -2.44079 -0.03304 3.08556 -3.13111 -0.01251 0.79732 2.92697 -1.33762 2.93862 -1.21492 0.80367 -1.33805 0.79160 2.81019 -0.72676 2.46914 1.39209 -1.69520 -2.86425 0.33165 1.29829 -1.82096 -2.85977 0.30417 -0.65814 2.50580 -0.63638 2.47969 -2.80058 0.31549 1.44344 -1.72368 0.64773 -2.63545 -1.43623 1.56378 2.85383 -0.42934 0.59232 2.76758 -1.49378 -1.51876 0.65650 2.67832 2.75041 -1.35752 0.66431 -0.69842 -2.89802 1.42968 2.46818 0.26857 -1.68691 0.04043 3.12005 -2.95494 0.12468 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00005 -0.00001 0.00000 0.00004 0.00002 0.00001 -0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00005 0.00002 0.00008 0.00003 -0.00007 0.00000 0.00015 -0.00000 -0.00017 -0.00001 0.00001 0.00014 -0.00000 0.00001 -0.00001 0.00006 0.00002 -0.00002 0.00003 0.00007 -0.00010 -0.00002 -0.00000 -0.00009 -0.00005 0.00005 0.00013 -0.00001 -0.00001 -0.00003 0.00004 0.00006 -0.00004 0.00001 0.00005 -0.00005 0.00010 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00007 0.00011 -0.00005 0.00001 -0.00012 0.00020 -0.00001 0.00006 -0.00005 0.00004 -0.00010 0.00002 -0.00008 0.00008 0.00005 0.00017 0.00025 0.00016 0.00024 0.00032 0.00023 -0.00008 0.00006 -0.00015 -0.00002 -0.00011 -0.00010 -0.00013 -0.00016 -0.00015 -0.00018 -0.00002 -0.00001 -0.00004 -0.00025 -0.00022 -0.00030 -0.00026 -0.00028 -0.00024 0.00013 -0.00000 0.00016 0.00003 0.00008 -0.00005 -0.00012 -0.00040 -0.00012 -0.00041 -0.00012 -0.00041 -0.00021 0.00055 -0.00021 0.00055 -0.00027 0.00049 0.00003 -0.00015 -0.00013 0.00003 -0.00014 -0.00013 0.00005 -0.00012 -0.00011 0.00010 0.00028 0.00022 0.00038 0.00056 0.00050 0.00028 0.00024 -0.00048 -0.00051 -0.00005 0.00004 0.00001 0.00005 0.00002 0.00008 0.00003 -0.00007 0.00000 0.00015 -0.00000 -0.00017 -0.00001 0.00001 0.00014 -0.00000 0.00001 -0.00001 0.00006 0.00002 -0.00002 0.00003 0.00007 -0.00010 -0.00002 -0.00000 -0.00009 -0.00005 0.00005 0.00013 -0.00001 -0.00001 -0.00003 0.00004 0.00006 -0.00004 0.00001 0.00005 -0.00005 0.00010 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00007 0.00011 -0.00005 0.00001 -0.00012 0.00020 -0.00001 0.00006 -0.00005 0.00004 -0.00010 0.00002 -0.00008 0.00008 0.00005 0.00017 0.00025 0.00016 0.00024 0.00032 0.00023 -0.00008 0.00006 -0.00015 -0.00002 -0.00011 -0.00010 -0.00013 -0.00016 -0.00015 -0.00018 -0.00002 -0.00001 -0.00004 -0.00025 -0.00022 -0.00030 -0.00026 -0.00028 -0.00024 0.00013 -0.00000 0.00016 0.00003 0.00008 -0.00005 -0.00012 -0.00040 -0.00012 -0.00041 -0.00012 -0.00041 -0.00021 0.00055 -0.00021 0.00055 -0.00027 0.00049 0.00003 -0.00015 -0.00013 0.00003 -0.00014 -0.00013 0.00005 -0.00012 -0.00011 0.00010 0.00028 0.00022 0.00038 0.00056 0.00050 0.00028 0.00024 -0.00048 -0.00051 2.83175 2.51162 2.05309 2.90647 2.06323 2.91886 2.83415 2.85301 2.06147 2.86276 2.05137 2.89959 2.06715 2.07125 2.87010 2.30715 2.60769 2.04912 2.38021 2.06313 2.07312 2.06423 2.09254 2.12560 1.93275 1.94438 1.95878 1.89691 1.86048 1.86687 1.96081 1.95446 1.95511 1.88510 1.75179 1.94620 2.05991 2.13542 2.08763 2.01296 1.87291 1.92450 1.90732 1.88090 1.85949 2.05669 2.13032 2.09589 2.08513 2.06671 2.12242 1.98128 2.04991 2.25045 2.09640 1.91817 1.89951 1.86640 1.81481 1.85253 -1.33320 2.83659 0.74363 1.76579 -0.34760 -2.44056 -0.03311 3.08561 -3.13126 -0.01253 0.79721 2.92687 -1.33775 2.93845 -1.21507 0.80349 -1.33807 0.79159 2.81016 -0.72701 2.46893 1.39179 -1.69546 -2.86453 0.33141 1.29841 -1.82096 -2.85961 0.30420 -0.65806 2.50576 -0.63649 2.47929 -2.80071 0.31508 1.44332 -1.72408 0.64752 -2.63490 -1.43644 1.56433 2.85357 -0.42885 0.59235 2.76744 -1.49391 -1.51873 0.65635 2.67819 2.75047 -1.35764 0.66420 -0.69832 -2.89774 1.42991 2.46855 0.26913 -1.68640 0.04071 3.12030 -2.95542 0.12417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.000746 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.162018e-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 2 3 3 3 3 4 6 6 6 7 7 10 10 11 12 12 2 4 5 6 9 11 4 7 8 10 18 12 16 19 12 13 11 17 14 15 20 1.4985 1.3291 1.0864 1.538 1.0918 1.5446 1.4997 1.5098 1.0909 1.5148 1.0855 1.5345 1.0939 1.0961 1.5187 1.2209 1.3799 1.0844 1.2595 1.0917 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 1 6 6 9 4 4 4 7 7 8 1 1 3 2 2 2 12 12 16 3 3 12 3 3 11 2 2 10 6 6 6 7 7 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 4 5 5 6 9 11 9 11 11 7 8 10 8 10 10 3 18 18 12 16 19 16 19 19 12 13 13 11 17 17 10 14 14 7 15 20 15 20 20 118.2696 119.8898 121.7938 110.7396 111.4051 112.2352 108.6882 106.5947 106.9566 112.347 111.9829 112.021 108.0064 100.3669 111.5112 118.0239 122.348 119.615 115.3286 107.3122 110.2664 109.2824 107.7695 106.5409 117.8435 122.0517 120.0886 119.4686 118.4208 121.5938 113.5194 117.4479 128.9443 120.1128 109.9088 108.8328 106.9415 103.9762 106.1394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4 4 4 5 5 5 2 2 5 5 1 1 1 9 9 9 11 11 11 1 1 6 6 9 9 7 7 8 8 10 10 4 4 8 8 10 10 4 4 7 7 8 8 2 2 2 16 16 16 19 19 19 3 3 3 13 13 13 3 3 17 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 2 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 6 9 11 6 9 11 3 18 3 18 12 16 19 12 16 19 12 16 19 10 14 10 14 10 14 1 18 1 18 1 18 12 13 12 13 12 13 11 17 11 17 11 17 7 15 20 7 15 20 7 15 20 6 15 20 6 15 20 2 14 2 -76.3965 162.51 42.5977 101.1589 -19.9347 -139.8469 -1.8929 176.7894 -179.3992 -0.7169 45.6833 167.7031 -76.6399 168.3704 -69.6098 46.0471 -76.6646 45.3552 161.0121 -41.6401 141.4714 79.761 -97.1275 -164.1093 19.0022 74.3863 -104.3332 -163.8527 17.4278 -37.7085 143.572 -36.4618 142.0758 -160.4616 18.076 82.703 -98.7594 37.112 -151.0003 -82.2899 89.5978 163.5126 -24.5996 33.9376 158.5707 -85.5874 -87.0185 37.6146 153.4565 157.587 -77.7799 38.062 -40.0165 -166.0444 81.9149 141.416 15.3881 -96.6526 2.3167 178.7659 -169.3055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,5.3,8.3,9.3,10.1,11.1/rA:20C3CCC3HCC3HHC3C3CO1O1HHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.509935 0.000000 2.428530 2.731960 0.000000 1.335358 2.437562 1.506527 0.000000 1.095204 2.259957 3.458398 2.135848 0.000000 2.457969 1.497979 3.010667 3.039514 3.187249 0.000000 3.136544 3.049771 1.524696 2.509951 4.140985 2.527536 0.000000 3.338112 3.812036 1.099289 2.162572 4.273345 4.074225 2.111832 0.000000 2.170122 1.097816 3.799186 3.349419 2.471810 2.144308 4.122060 4.860109 0.000000 2.821949 2.471307 1.516385 2.496341 3.866848 3.064298 2.403725 2.177170 3.357936 0.000000 2.543963 1.592153 2.509596 2.905972 3.451128 2.501193 3.102866 3.419800 2.179919 1.387982 0.000000 3.051889 2.507336 2.581270 3.049822 3.928952 1.348848 1.485122 3.461905 3.393843 3.011652 3.040431 0.000000 4.307886 4.264885 2.409466 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0.009825873 0.014144382 0.015235615 -0.023896171 0.002075472 0.005000336 0.133814631 0.026780420 7 -498.537691432 PT54468.700S Thu Jan 5 14:35:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C H C C H H C C C O O H H H H H H -0.295283 0.237698 0.348182 -0.289947 0.113549 -0.154635 0.070438 0.032766 0.022543 -0.541226 0.034998 -0.155630 -0.388216 -0.524577 0.090303 0.066995 0.064085 0.122255 0.060888 0.084816 -1.00000 -19.14713 -19.08432 -10.26932 -10.21288 -10.19611 -10.19468 -10.19366 -10.19097 -10.18988 -10.18620 -10.14213 -1.02602 -0.95405 -0.84340 -0.76698 -0.73976 -0.70081 -0.62737 -0.59998 -0.54541 -0.50731 -0.48314 -0.45518 -0.44738 -0.42551 -0.41036 -0.40128 -0.38965 -0.37721 -0.36685 -0.35029 -0.33294 -0.31509 -0.31120 -0.29891 -0.28901 -0.25408 -0.21824 -0.17700 -0.14329 0.02443 0.04591 0.07546 0.09793 0.10432 0.10746 0.11663 0.13181 0.14570 0.14973 0.15368 0.16388 0.18359 0.19332 0.20090 0.21519 0.22521 0.23578 0.24574 0.25746 0.26167 0.27078 0.27582 0.28913 0.29926 0.31237 0.33094 0.33464 0.35164 0.35773 0.37296 0.37545 0.39157 0.40188 0.40385 0.41379 0.41908 0.42261 0.43346 0.44286 0.44750 0.44961 0.45607 0.46559 0.46699 0.47265 0.48052 0.48343 0.49105 0.49527 0.49894 0.50495 0.51643 0.52126 0.53663 0.55556 0.55780 0.57949 0.58252 0.59357 0.60877 0.62485 0.63003 0.65455 0.67340 0.68377 0.69860 0.71322 0.72440 0.73236 0.74723 0.76266 0.77530 0.78956 0.79522 0.80582 0.82694 0.84841 0.85640 0.88300 0.88935 0.90318 0.90400 0.91564 0.92376 0.94328 0.95626 0.97353 0.98175 0.99545 1.00696 1.02733 1.02955 1.04756 1.05825 1.06316 1.07171 1.08197 1.09916 1.10080 1.11630 1.14637 1.15836 1.16290 1.17774 1.18176 1.19204 1.20500 1.21055 1.23253 1.25343 1.26231 1.27374 1.28679 1.29515 1.30798 1.31989 1.33023 1.34478 1.35520 1.36720 1.37503 1.38467 1.38924 1.40815 1.43426 1.44654 1.46231 1.46531 1.46809 1.48468 1.49570 1.50350 1.51306 1.52914 1.53487 1.54644 1.56600 1.56795 1.58268 1.59072 1.62358 1.64650 1.65127 1.66382 1.68113 1.70928 1.72641 1.73047 1.74904 1.75248 1.78490 1.79959 1.80676 1.83023 1.83708 1.86837 1.87521 1.88130 1.91575 1.91940 1.94947 1.96317 1.99689 2.01086 2.02842 2.05430 2.07589 2.10184 2.11894 2.13122 2.14408 2.16934 2.21275 2.21737 2.24703 2.27043 2.29961 2.32832 2.35322 2.36802 2.38037 2.40333 2.42133 2.42814 2.48039 2.49125 2.51083 2.51840 2.53626 2.56698 2.57702 2.59543 2.60621 2.62339 2.64795 2.67910 2.68475 2.70922 2.72462 2.73522 2.77762 2.78023 2.79029 2.79897 2.81982 2.83107 2.84656 2.85656 2.87008 2.88587 2.89061 2.91460 2.93352 2.94107 2.95874 2.97256 2.98577 2.99261 3.00249 3.02662 3.03893 3.04428 3.06236 3.07867 3.09647 3.09980 3.11168 3.11488 3.15017 3.16323 3.16589 3.18258 3.18737 3.19703 3.21347 3.21771 3.22165 3.24519 3.24872 3.26289 3.27433 3.29041 3.29979 3.30273 3.31241 3.32357 3.34109 3.35172 3.35919 3.36892 3.39066 3.39633 3.40539 3.43749 3.44799 3.45487 3.46789 3.47896 3.48715 3.50201 3.50787 3.53212 3.54418 3.54638 3.57409 3.58712 3.60120 3.60465 3.62298 3.62800 3.64203 3.65583 3.67946 3.69202 3.69502 3.72330 3.72795 3.73704 3.76276 3.77026 3.79456 3.80252 3.80869 3.82149 3.83415 3.84323 3.85508 3.88351 3.90130 3.91205 3.92685 3.94293 3.95590 3.96733 3.97404 3.98666 3.98811 4.01961 4.03085 4.04011 4.05386 4.06054 4.09273 4.09951 4.10869 4.13878 4.14443 4.16128 4.16525 4.17350 4.18677 4.19119 4.21823 4.22812 4.25056 4.25988 4.26802 4.28439 4.28874 4.30360 4.31554 4.33698 4.35552 4.37762 4.38070 4.39499 4.40685 4.42593 4.43445 4.44256 4.47156 4.49917 4.51532 4.54251 4.55715 4.56654 4.58208 4.60906 4.65110 4.66310 4.68045 4.69621 4.71040 4.73056 4.74360 4.77212 4.79184 4.81697 4.82410 4.84513 4.85805 4.88858 4.93679 4.94354 4.94508 4.96281 4.98541 5.01213 5.01968 5.05030 5.05338 5.07806 5.10568 5.13698 5.15066 5.20972 5.21799 5.22875 5.23094 5.25020 5.27629 5.30296 5.30898 5.31247 5.33263 5.36483 5.37600 5.39720 5.43138 5.46516 5.48553 5.50314 5.53074 5.57256 5.57507 5.59553 5.61134 5.65304 5.68620 5.70042 5.74024 5.75995 5.77814 5.80198 5.80837 5.81339 5.88577 5.93771 6.19538 6.24905 6.28992 6.42877 6.46945 6.48675 6.53388 6.64720 6.66125 6.71005 6.75104 6.91145 6.96509 7.14206 7.16790 7.17141 7.22487 22.85103 23.02370 23.24639 23.30216 23.41982 23.55921 23.59763 23.67530 23.75611 44.09858 44.18424 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 H C C H H C C C O O H H H H H H -0.284333 0.246859 0.335037 -0.298054 0.113864 -0.193215 0.046385 0.042504 0.023243 -0.537831 0.051461 -0.086955 -0.385189 -0.548620 0.065933 0.074109 0.065635 0.119580 0.063934 0.085655 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2043 7.1994 1.2621 7.9808 -97.9015 -75.1809 -69.7375 -5.6167 0.7185 -2.4985 -16.9616 5.7591 11.2025 -5.6167 0.7185 -2.4985 12.7019 12.2794 -7.6146 9.6844 42.3052 18.2398 9.3621 4.9045 2.3761 0.6736 -1108.6960 -532.4117 -482.3929 -26.5161 -3.1833 -25.4160 1.8719 11.8066 10.1821 -280.6505 -239.3761 -172.0383 -20.5250 -4.7691 -4.6961 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -498.5376914 7.699E-9 2.742E-5 -12.852797,4.1650612,8.6877357,2.2513909,3.0026755,-1.2011051 C01 [X(C9H9O2)] -1.381482 2.5226616 1.2595511 0.000044125 -0.000029019 0.000007405 0.000015215 0.000003420 -0.000005145 -0.000051962 0.000021894 0.000006135 0.000006018 -0.000009049 -0.000020993 0.000028469 -0.000008611 -0.000034934 -0.000060518 0.000003610 -0.000001048 0.000010999 -0.000024166 -0.000043654 -0.000000677 -0.000012539 0.000000775 0.000009384 -0.000006722 0.000005673 0.000031143 -0.000066344 0.000025211 -0.000026786 0.000013060 -0.000007660 0.000041869 0.000071568 0.000036184 -0.000039765 0.000028558 0.000025357 0.000009769 -0.000065458 0.000017996 -0.000004941 0.000025877 0.000008165 -0.000019159 0.000016258 0.000007992 -0.000035051 -0.000012362 0.000009133 0.000021803 -0.000010261 -0.000029856 0.000002631 0.000024407 -0.000003616 0.000017433 0.000035879 -0.000003120 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,5.3,8.3,9.3,10.1,11.1/rA:20C3CCC3HCC3HHC3C3CO1O1HHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-9-01 CROIX X ES64L-G16RevC.01 54 C1[X(C9H9O2)] RPBE1PBE def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,5.3,8.3,9.3,10.1,11.1/rA:20C3CCC3HCC3HHC3C3CO1O1HHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;/rC:;;;;;;;;;;;;;;;;;;;; X 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 2 3 3 3 3 4 6 6 6 7 7 10 10 11 12 12 2 4 5 6 9 11 4 7 8 10 18 12 16 19 12 13 11 17 14 15 20 1.4985 1.3291 1.0864 1.538 1.0918 1.5446 1.4997 1.5098 1.0909 1.5148 1.0855 1.5345 1.0939 1.0961 1.5187 1.2209 1.3799 1.0844 1.2595 1.0917 1.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 1 6 6 9 4 4 4 7 7 8 1 1 3 2 2 2 12 12 16 3 3 12 3 3 11 2 2 10 6 6 6 7 7 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 4 5 5 6 9 11 9 11 11 7 8 10 8 10 10 3 18 18 12 16 19 16 19 19 12 13 13 11 17 17 10 14 14 7 15 20 15 20 20 118.2696 119.8898 121.7938 110.7396 111.4051 112.2352 108.6882 106.5947 106.9566 112.347 111.9829 112.021 108.0064 100.3669 111.5112 118.0239 122.348 119.615 115.3286 107.3122 110.2664 109.2824 107.7695 106.5409 117.8435 122.0517 120.0886 119.4686 118.4208 121.5938 113.5194 117.4479 128.9443 120.1128 109.9088 108.8328 106.9415 103.9762 106.1394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 4 5 5 5 2 2 5 5 1 1 1 9 9 9 11 11 11 1 1 6 6 9 9 7 7 8 8 10 10 4 4 8 8 10 10 4 4 7 7 8 8 2 2 2 16 16 16 19 19 19 3 3 3 13 13 13 3 3 17 17 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 2 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 11 6 9 11 6 9 11 3 18 3 18 12 16 19 12 16 19 12 16 19 10 14 10 14 10 14 1 18 1 18 1 18 12 13 12 13 12 13 11 17 11 17 11 17 7 15 20 7 15 20 7 15 20 6 15 20 6 15 20 2 14 2 14 -76.3965 162.51 42.5977 101.1589 -19.9347 -139.8469 -1.8929 176.7894 -179.3992 -0.7169 45.6833 167.7031 -76.6399 168.3704 -69.6098 46.0471 -76.6646 45.3552 161.0121 -41.6401 141.4714 79.761 -97.1275 -164.1093 19.0022 74.3863 -104.3332 -163.8527 17.4278 -37.7085 143.572 -36.4618 142.0758 -160.4616 18.076 82.703 -98.7594 37.112 -151.0003 -82.2899 89.5978 163.5126 -24.5996 33.9376 158.5707 -85.5874 -87.0185 37.6146 153.4565 157.587 -77.7799 38.062 -40.0165 -166.0444 81.9149 141.416 15.3881 -96.6526 2.3167 178.7659 -169.3055 7.1438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00216 0.00482 0.00720 0.00993 0.01008 0.01524 0.01994 0.02172 0.02641 0.03194 0.03525 0.03725 0.03795 0.04120 0.04399 0.04511 0.04842 0.05554 0.06881 0.07462 0.07865 0.08535 0.09189 0.09834 0.10138 0.10728 0.11125 0.11368 0.16466 0.17258 0.17781 0.19007 0.20474 0.22959 0.24543 0.25168 0.25958 0.26325 0.27360 0.28928 0.31703 0.32524 0.32931 0.33460 0.33781 0.33957 0.34148 0.35333 0.35578 0.35744 0.39129 0.55180 0.65228 0.78634 Angle between quadratic step and forces= 69.60 degrees. 1 2 0.00019659 0.00000005 0.00000006 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 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.83180 2.51157 2.05308 2.90643 2.06320 2.91878 2.83411 2.85308 2.06146 2.86261 2.05137 2.89976 2.06717 2.07125 2.86997 2.30715 2.60768 2.04913 2.38015 2.06311 2.07314 2.06419 2.09247 2.12570 1.93277 1.94439 1.95887 1.89697 1.86043 1.86675 1.96083 1.95447 1.95514 1.88507 1.75173 1.94624 2.05991 2.13538 2.08768 2.01286 1.87295 1.92451 1.90734 1.88093 1.85949 2.05676 2.13020 2.09594 2.08512 2.06683 2.12221 1.98129 2.04985 2.25050 2.09636 1.91827 1.89949 1.86648 1.81473 1.85248 -1.33337 2.83633 0.74347 1.76556 -0.34793 -2.44079 -0.03304 3.08556 -3.13111 -0.01251 0.79732 2.92697 -1.33762 2.93862 -1.21492 0.80367 -1.33805 0.79160 2.81019 -0.72676 2.46914 1.39209 -1.69520 -2.86425 0.33165 1.29829 -1.82096 -2.85977 0.30417 -0.65814 2.50580 -0.63638 2.47969 -2.80058 0.31549 1.44344 -1.72368 0.64773 -2.63545 -1.43623 1.56378 2.85383 -0.42934 0.59232 2.76758 -1.49378 -1.51876 0.65650 2.67832 2.75041 -1.35752 0.66431 -0.69842 -2.89802 1.42968 2.46818 0.26857 -1.68691 0.04043 3.12005 -2.95494 0.12468 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00005 -0.00001 0.00000 0.00004 0.00002 0.00001 -0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00007 0.00002 0.00008 0.00000 -0.00009 -0.00000 0.00018 0.00001 -0.00023 -0.00002 0.00001 0.00016 0.00001 -0.00001 -0.00002 0.00006 0.00002 -0.00002 0.00003 0.00007 -0.00010 -0.00002 -0.00002 -0.00012 -0.00005 0.00006 0.00015 -0.00001 0.00005 -0.00006 0.00004 0.00005 -0.00007 0.00003 0.00003 -0.00006 0.00011 -0.00004 -0.00005 -0.00002 -0.00001 -0.00000 -0.00007 0.00013 -0.00007 0.00005 -0.00019 0.00027 -0.00003 0.00007 -0.00005 0.00004 -0.00008 0.00003 -0.00013 0.00008 0.00008 0.00018 0.00027 0.00016 0.00029 0.00038 0.00027 -0.00002 0.00008 -0.00014 -0.00003 -0.00019 -0.00018 -0.00022 -0.00026 -0.00024 -0.00029 -0.00007 -0.00006 -0.00010 -0.00035 -0.00025 -0.00041 -0.00031 -0.00036 -0.00026 0.00009 -0.00001 0.00017 0.00007 0.00007 -0.00003 -0.00012 -0.00043 -0.00020 -0.00051 -0.00016 -0.00048 -0.00030 0.00072 -0.00029 0.00073 -0.00034 0.00068 0.00010 -0.00013 -0.00006 0.00009 -0.00014 -0.00007 0.00011 -0.00012 -0.00005 0.00008 0.00028 0.00021 0.00038 0.00059 0.00051 0.00042 0.00031 -0.00060 -0.00070 -0.00004 0.00004 0.00001 0.00007 0.00002 0.00008 0.00000 -0.00009 -0.00000 0.00018 0.00001 -0.00023 -0.00002 0.00001 0.00016 0.00001 -0.00001 -0.00002 0.00006 0.00002 -0.00002 0.00003 0.00007 -0.00010 -0.00002 -0.00002 -0.00012 -0.00005 0.00006 0.00015 -0.00001 0.00005 -0.00006 0.00004 0.00005 -0.00007 0.00003 0.00003 -0.00006 0.00011 -0.00004 -0.00005 -0.00002 -0.00001 -0.00000 -0.00007 0.00013 -0.00007 0.00005 -0.00019 0.00027 -0.00003 0.00007 -0.00005 0.00004 -0.00008 0.00003 -0.00013 0.00008 0.00008 0.00018 0.00027 0.00016 0.00029 0.00038 0.00027 -0.00002 0.00008 -0.00014 -0.00003 -0.00019 -0.00018 -0.00022 -0.00026 -0.00024 -0.00029 -0.00007 -0.00006 -0.00010 -0.00035 -0.00025 -0.00041 -0.00031 -0.00036 -0.00026 0.00009 -0.00001 0.00017 0.00007 0.00007 -0.00003 -0.00012 -0.00043 -0.00020 -0.00051 -0.00016 -0.00048 -0.00030 0.00072 -0.00029 0.00073 -0.00034 0.00068 0.00010 -0.00013 -0.00006 0.00009 -0.00014 -0.00007 0.00011 -0.00012 -0.00005 0.00008 0.00028 0.00021 0.00038 0.00059 0.00051 0.00042 0.00031 -0.00060 -0.00070 2.83176 2.51162 2.05309 2.90650 2.06322 2.91886 2.83412 2.85299 2.06146 2.86279 2.05138 2.89954 2.06715 2.07126 2.87013 2.30716 2.60767 2.04911 2.38021 2.06313 2.07312 2.06423 2.09254 2.12561 1.93275 1.94437 1.95875 1.89692 1.86049 1.86690 1.96082 1.95452 1.95508 1.88511 1.75178 1.94617 2.05993 2.13541 2.08762 2.01297 1.87291 1.92446 1.90732 1.88092 1.85949 2.05669 2.13034 2.09587 2.08517 2.06665 2.12248 1.98126 2.04992 2.25045 2.09640 1.91819 1.89952 1.86635 1.81480 1.85257 -1.33319 2.83660 0.74363 1.76585 -0.34755 -2.44052 -0.03306 3.08564 -3.13125 -0.01255 0.79713 2.92680 -1.33784 2.93836 -1.21516 0.80338 -1.33812 0.79154 2.81009 -0.72711 2.46889 1.39169 -1.69551 -2.86460 0.33139 1.29838 -1.82097 -2.85960 0.30424 -0.65807 2.50577 -0.63650 2.47926 -2.80079 0.31497 1.44328 -1.72415 0.64743 -2.63473 -1.43652 1.56450 2.85350 -0.42866 0.59242 2.76745 -1.49384 -1.51867 0.65636 2.67825 2.75052 -1.35764 0.66426 -0.69834 -2.89774 1.42989 2.46856 0.26916 -1.68639 0.04085 3.12037 -2.95553 0.12398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.000860 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.054945e-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 2 3 3 3 3 4 6 6 6 7 7 10 10 11 12 12 2 4 5 6 9 11 4 7 8 10 18 12 16 19 12 13 11 17 14 15 20 1.4985 1.3291 1.0864 1.538 1.0918 1.5446 1.4997 1.5098 1.0909 1.5148 1.0855 1.5345 1.0939 1.0961 1.5187 1.2209 1.3799 1.0844 1.2595 1.0917 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 4 1 1 1 6 6 9 4 4 4 7 7 8 1 1 3 2 2 2 12 12 16 3 3 12 3 3 11 2 2 10 6 6 6 7 7 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 12 12 12 4 5 5 6 9 11 9 11 11 7 8 10 8 10 10 3 18 18 12 16 19 16 19 19 12 13 13 11 17 17 10 14 14 7 15 20 15 20 20 118.2696 119.8898 121.7938 110.7396 111.4051 112.2352 108.6882 106.5947 106.9566 112.347 111.9829 112.021 108.0064 100.3669 111.5112 118.0239 122.348 119.615 115.3286 107.3122 110.2664 109.2824 107.7695 106.5409 117.8435 122.0517 120.0886 119.4686 118.4208 121.5938 113.5194 117.4479 128.9443 120.1128 109.9088 108.8328 106.9415 103.9762 106.1394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4 4 4 5 5 5 2 2 5 5 1 1 1 9 9 9 11 11 11 1 1 6 6 9 9 7 7 8 8 10 10 4 4 8 8 10 10 4 4 7 7 8 8 2 2 2 16 16 16 19 19 19 3 3 3 13 13 13 3 3 17 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 2 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 6 9 11 6 9 11 3 18 3 18 12 16 19 12 16 19 12 16 19 10 14 10 14 10 14 1 18 1 18 1 18 12 13 12 13 12 13 11 17 11 17 11 17 7 15 20 7 15 20 7 15 20 6 15 20 6 15 20 2 14 2 -76.3965 162.51 42.5977 101.1589 -19.9347 -139.8469 -1.8929 176.7894 -179.3992 -0.7169 45.6833 167.7031 -76.6399 168.3704 -69.6098 46.0471 -76.6646 45.3552 161.0121 -41.6401 141.4714 79.761 -97.1275 -164.1093 19.0022 74.3863 -104.3332 -163.8527 17.4278 -37.7085 143.572 -36.4618 142.0758 -160.4616 18.076 82.703 -98.7594 37.112 -151.0003 -82.2899 89.5978 163.5126 -24.5996 33.9376 158.5707 -85.5874 -87.0185 37.6146 153.4565 157.587 -77.7799 38.062 -40.0165 -166.0444 81.9149 141.416 15.3881 -96.6526 2.3167 178.7659 -169.3055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 610.1844842074 20 20 20 1.00e+00 60 F 0.000000 1.498525 0.000000 2.426664 2.743793 0.000000 1.329067 2.428695 1.499749 0.000000 1.086444 2.246903 3.441249 2.113839 0.000000 2.498677 1.538014 3.129273 3.128905 3.187559 0.000000 3.118496 3.058865 1.509785 2.500108 4.104064 2.645671 0.000000 3.330692 3.808019 1.090878 2.159653 4.251665 4.194405 2.118422 0.000000 2.152166 1.091801 3.796708 3.325077 2.462943 2.152583 4.132645 4.835653 0.000000 2.826565 2.447635 1.514827 2.499520 3.877145 3.087729 2.323203 2.167164 3.325515 0.000000 2.526443 1.544552 2.501113 2.882338 3.446358 2.471444 3.041095 3.396891 2.135722 1.379924 0.000000 2.932269 2.596048 2.593808 2.917473 3.737500 1.534489 1.518721 3.469931 3.503845 3.118344 3.180270 0.000000 4.322130 4.235815 2.392997 3.563840 5.295072 3.672054 1.220893 2.516058 5.294462 3.109199 4.015685 2.378288 0.000000 3.584260 2.401139 3.713510 4.100583 4.348249 3.225947 4.160893 4.525830 2.470525 2.382337 1.259522 4.179475 5.022012 0.000000 4.007120 3.495463 3.469995 3.982467 4.778977 2.165068 2.112991 4.225784 4.298867 3.864565 3.932500 1.091749 2.465059 4.766626 0.000000 3.412734 2.136214 3.711229 4.008134 4.136708 1.093897 3.116756 4.735091 2.511305 3.284835 2.533885 2.158676 3.945308 2.916690 2.362662 0.000000 3.897686 3.464909 2.243680 3.447718 4.935734 3.987306 2.897795 2.467556 4.262032 1.084353 2.155885 3.900431 3.314912 2.742833 4.466612 3.980398 0.000000 2.118662 3.444161 2.244257 1.085538 2.482337 4.090905 3.210350 2.463333 4.250190 3.431776 3.933352 3.707148 4.099143 5.130384 4.730595 5.030259 4.264611 0.000000 2.889564 2.175928 4.024201 3.717555 3.237730 1.096056 3.503223 5.077351 2.406715 4.129946 3.419133 2.140696 4.492991 4.059406 2.590479 1.755176 5.066959 4.543482 0.000000 2.906347 3.045284 2.951285 2.840346 3.483334 2.155234 2.077221 3.725629 3.892658 3.834336 3.931744 1.097057 2.872196 5.011075 1.749662 3.020647 4.695261 3.370825 2.324495 0.000000 C9H9O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,5.3,8.3,9.3,10.1,11.1/rA:20C3CCC3HCC3HHC3C3CO1O1HHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.7209395 1.0991606 1.0523459 1 -498.537691432 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.71D-14 1.59D-09 XBig12= 1.57D+02 6.44D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.71D-14 1.59D-09 XBig12= 3.35D+01 7.05D-01. 60 vectors produced by pass 2 Test12= 2.71D-14 1.59D-09 XBig12= 3.06D-01 7.01D-02. 60 vectors produced by pass 3 Test12= 2.71D-14 1.59D-09 XBig12= 1.60D-03 4.61D-03. 60 vectors produced by pass 4 Test12= 2.71D-14 1.59D-09 XBig12= 5.90D-06 2.62D-04. 60 vectors produced by pass 5 Test12= 2.71D-14 1.59D-09 XBig12= 1.58D-08 1.21D-05. 30 vectors produced by pass 6 Test12= 2.71D-14 1.59D-09 XBig12= 3.24D-11 4.66D-07. 3 vectors produced by pass 7 Test12= 2.71D-14 1.59D-09 XBig12= 6.53D-14 2.91D-08. 1 vectors produced by pass 8 Test12= 2.71D-14 1.59D-09 XBig12= 5.82D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 394 with 63 vectors. Isotropic polarizability for W= 0.000000 150.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11797.700S Thu Jan 5 14:55:38 2023 -19.14713 -19.08432 -10.26932 -10.21288 -10.19611 -10.19468 -10.19366 -10.19097 -10.18988 -10.18620 -10.14213 -1.02602 -0.95405 -0.84340 -0.76698 -0.73976 -0.70081 -0.62737 -0.59998 -0.54541 -0.50731 -0.48314 -0.45518 -0.44738 -0.42551 -0.41036 -0.40128 -0.38965 -0.37721 -0.36685 -0.35029 -0.33294 -0.31509 -0.31120 -0.29891 -0.28901 -0.25408 -0.21824 -0.17700 -0.14329 0.02443 0.04591 0.07546 0.09793 0.10432 0.10746 0.11663 0.13181 0.14570 0.14973 0.15368 0.16388 0.18359 0.19332 0.20090 0.21519 0.22521 0.23578 0.24574 0.25746 0.26167 0.27078 0.27582 0.28913 0.29926 0.31237 0.33094 0.33464 0.35164 0.35773 0.37296 0.37545 0.39157 0.40188 0.40385 0.41379 0.41908 0.42261 0.43346 0.44286 0.44750 0.44961 0.45607 0.46559 0.46699 0.47265 0.48052 0.48343 0.49105 0.49527 0.49894 0.50495 0.51643 0.52126 0.53663 0.55556 0.55780 0.57949 0.58252 0.59357 0.60877 0.62485 0.63003 0.65455 0.67340 0.68377 0.69860 0.71322 0.72440 0.73236 0.74723 0.76266 0.77530 0.78956 0.79522 0.80582 0.82694 0.84841 0.85640 0.88300 0.88935 0.90318 0.90400 0.91564 0.92376 0.94328 0.95626 0.97353 0.98175 0.99545 1.00696 1.02733 1.02955 1.04756 1.05825 1.06316 1.07171 1.08197 1.09916 1.10080 1.11630 1.14637 1.15836 1.16290 1.17774 1.18176 1.19204 1.20500 1.21055 1.23253 1.25343 1.26231 1.27374 1.28679 1.29515 1.30798 1.31989 1.33023 1.34478 1.35520 1.36720 1.37503 1.38467 1.38924 1.40815 1.43426 1.44654 1.46231 1.46531 1.46809 1.48468 1.49570 1.50350 1.51306 1.52914 1.53487 1.54644 1.56600 1.56795 1.58268 1.59072 1.62358 1.64650 1.65127 1.66382 1.68113 1.70928 1.72641 1.73047 1.74904 1.75248 1.78490 1.79959 1.80676 1.83023 1.83708 1.86837 1.87521 1.88130 1.91575 1.91940 1.94947 1.96317 1.99689 2.01086 2.02842 2.05430 2.07589 2.10184 2.11894 2.13122 2.14408 2.16934 2.21275 2.21737 2.24703 2.27043 2.29961 2.32832 2.35322 2.36802 2.38037 2.40333 2.42133 2.42814 2.48039 2.49125 2.51083 2.51840 2.53626 2.56698 2.57702 2.59543 2.60621 2.62339 2.64795 2.67910 2.68475 2.70922 2.72462 2.73522 2.77762 2.78023 2.79029 2.79897 2.81982 2.83107 2.84656 2.85656 2.87008 2.88587 2.89061 2.91460 2.93352 2.94107 2.95874 2.97256 2.98577 2.99261 3.00249 3.02662 3.03893 3.04428 3.06236 3.07867 3.09647 3.09980 3.11168 3.11488 3.15017 3.16323 3.16589 3.18258 3.18737 3.19703 3.21347 3.21771 3.22165 3.24519 3.24872 3.26289 3.27433 3.29041 3.29979 3.30273 3.31241 3.32357 3.34109 3.35172 3.35919 3.36892 3.39066 3.39633 3.40539 3.43749 3.44799 3.45487 3.46789 3.47896 3.48715 3.50201 3.50786 3.53212 3.54418 3.54638 3.57409 3.58712 3.60120 3.60465 3.62298 3.62800 3.64203 3.65583 3.67946 3.69202 3.69502 3.72330 3.72795 3.73704 3.76276 3.77026 3.79456 3.80252 3.80869 3.82149 3.83415 3.84323 3.85508 3.88351 3.90130 3.91205 3.92685 3.94293 3.95590 3.96733 3.97404 3.98666 3.98811 4.01961 4.03085 4.04011 4.05386 4.06053 4.09273 4.09951 4.10869 4.13878 4.14443 4.16128 4.16525 4.17350 4.18677 4.19119 4.21823 4.22812 4.25056 4.25988 4.26802 4.28439 4.28874 4.30360 4.31554 4.33698 4.35552 4.37762 4.38070 4.39499 4.40685 4.42593 4.43445 4.44256 4.47155 4.49917 4.51532 4.54251 4.55715 4.56654 4.58208 4.60906 4.65110 4.66310 4.68045 4.69621 4.71040 4.73056 4.74360 4.77212 4.79184 4.81697 4.82410 4.84513 4.85805 4.88858 4.93679 4.94353 4.94508 4.96281 4.98541 5.01213 5.01968 5.05030 5.05338 5.07806 5.10568 5.13698 5.15066 5.20972 5.21799 5.22875 5.23094 5.25020 5.27629 5.30296 5.30898 5.31247 5.33263 5.36483 5.37600 5.39719 5.43138 5.46516 5.48553 5.50314 5.53074 5.57256 5.57507 5.59553 5.61134 5.65304 5.68620 5.70042 5.74024 5.75995 5.77814 5.80198 5.80837 5.81339 5.88577 5.93771 6.19538 6.24905 6.28992 6.42877 6.46945 6.48675 6.53388 6.64720 6.66125 6.71005 6.75104 6.91145 6.96509 7.14206 7.16790 7.17141 7.22487 22.85103 23.02370 23.24639 23.30216 23.41982 23.55921 23.59763 23.67530 23.75611 44.09858 44.18424 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 H C C H H C C C O O H H H H H H -0.284333 0.246859 0.335037 -0.298054 0.113864 -0.193215 0.046384 0.042504 0.023244 -0.537831 0.051460 -0.086956 -0.385188 -0.548619 0.065933 0.074109 0.065635 0.119580 0.063934 0.085655 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 7 10 11 12 13 14 C C C C C C C C C O O -0.170469 0.270102 0.377540 -0.178475 -0.055172 0.046384 -0.472196 0.051460 0.064633 -0.385188 -0.548619 -1.00000 172.546 -6.356 143.348 8.064 -7.774 135.388 208.891 -8.767 154.073 14.256 -5.611 145.725 -24.3905 -12.2321 -0.0011 -0.0009 -0.0006 11.0288 97.7786 144.9347 208.9683 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 97.3285 144.8074 208.9599 277.3205 311.8282 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