Gaussian 16 GINC-EXP-9-01 CROIX W-n ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 19 19 39 39 453 (5D, 7F) def2TZVPP 51 51 C1[X(C9H8O2)] C1[X(C9H8O2)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 140.0951 0 1 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.1,11.1/rA:19C3CCC3HC3C3HHCC3C3O1O1HHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s10;/rC:;;;;;;;;;;;;;;;;;;; g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/croix/job_18372831/Gau-174575.inp" -scrdir="/scratch/croix/job_18372831/" mem=30GB nprocshared=16 chk=W_n.chk # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=t 1/8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,70=32201,71=1,72=20,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=10,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,70=32205,71=1,72=20,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/8=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 W-n Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 3 3 3 3 4 6 6 7 7 10 10 10 11 12 2 4 5 6 9 11 4 7 8 10 18 12 16 12 13 11 17 19 14 15 1.5099 1.3354 1.0952 1.498 1.0978 1.5922 1.5065 1.5247 1.0993 1.5164 1.0943 1.3488 1.0963 1.4851 1.2243 1.388 1.07 1.07 1.245 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 6 6 9 4 4 4 7 7 8 1 1 3 2 2 12 3 3 12 3 3 3 11 11 17 2 2 10 6 6 7 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 4 5 5 6 9 11 9 11 11 7 8 10 8 10 10 3 18 18 12 16 16 12 13 13 11 17 19 17 19 19 10 14 14 7 15 15 117.7658 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 118.1769 118.4207 118.0941 122.0609 119.7658 119.4896 107.3064 107.3064 107.3064 107.3064 107.6271 111.8636 116.6478 131.4372 126.1514 120.1007 113.7479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4 4 4 5 5 5 2 2 5 5 1 1 9 9 11 11 1 1 6 6 9 9 7 7 8 8 10 10 4 4 8 8 10 10 4 4 4 7 7 7 8 8 8 2 2 16 16 3 3 13 13 3 3 17 17 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 10 10 10 10 10 10 2 2 2 2 2 2 4 4 4 4 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 10 10 10 12 12 12 12 12 12 12 12 11 11 11 11 11 11 6 9 11 6 9 11 3 18 3 18 12 16 12 16 12 16 10 14 10 14 10 14 1 18 1 18 1 18 12 13 12 13 12 13 11 17 19 11 17 19 11 17 19 7 15 7 15 6 15 6 15 2 14 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 -120.0898 -174.9191 3.3567 -58.4125 119.8634 -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 41.617 163.9052 -80.6712 -79.198 43.0902 158.5138 166.6146 -71.0972 44.3265 -1.6138 178.2728 -179.8857 0.0009 -3.5276 176.5797 173.3043 -6.5884 0.6357 177.8839 -121.6525 55.5957 122.9239 -59.8279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 516 A 453 A 697 516 596.6315486692 19 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00394 0.01123 0.01378 0.01726 0.01765 0.01807 0.01947 0.02273 0.03891 0.04340 0.04720 0.04842 0.05222 0.05814 0.06077 0.06757 0.08810 0.09141 0.10090 0.11063 0.13737 0.15691 0.15942 0.16008 0.16043 0.17912 0.18833 0.19158 0.22120 0.24411 0.25154 0.28111 0.28304 0.29097 0.30052 0.30901 0.32329 0.33835 0.33977 0.34078 0.34180 0.34207 0.34460 0.35511 0.37204 0.37375 0.50713 0.54862 0.85587 0.92890 -1.87546143e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.84854 2.50404 2.04684 2.83529 2.05429 2.90282 2.84825 2.87046 2.05653 2.89685 2.04692 2.52806 2.05061 2.77913 2.29697 2.84702 2.06477 2.06449 2.27406 2.05009 2.06879 2.06824 2.14612 1.97639 1.95435 1.87616 1.91996 1.84257 1.88842 1.91063 1.93726 1.90238 1.85784 1.94294 1.91284 2.06781 2.13539 2.07998 2.19058 2.02493 2.06720 2.06836 2.11224 2.10237 1.98558 1.95468 1.90063 1.89298 1.86055 1.86321 2.00003 2.12967 2.15348 2.19394 2.08727 2.00198 -1.17190 2.92817 0.85636 1.97811 -0.20500 -2.27681 -0.02584 3.11641 3.10693 -0.03401 0.89430 -2.28121 3.09584 -0.07967 -1.15372 1.95396 -0.82114 2.31998 1.29336 -1.84870 -2.93488 0.20624 1.31256 -1.82966 -2.92482 0.21615 -0.81638 2.32458 -1.12321 2.04029 3.06484 -0.05484 0.98122 -2.13847 0.77226 2.92662 -1.30001 -1.33701 0.81734 2.87391 2.89560 -1.23323 0.82333 0.01085 -3.13274 -3.09608 0.04351 0.11650 -3.02318 -3.04687 0.09664 0.03038 -3.11074 -2.15720 0.98486 2.12543 -1.01569 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00016 -0.00002 -0.00000 0.00008 -0.00001 0.00009 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00011 -0.00003 0.00010 -0.00002 -0.00001 0.00005 -0.00001 -0.00004 -0.00009 0.00014 0.00093 0.00004 -0.00102 -0.00005 -0.00002 0.00003 -0.00019 0.00001 0.00021 -0.00005 -0.00004 0.00003 0.00000 -0.00016 0.00014 0.00002 0.00013 -0.00008 -0.00004 0.00002 0.00028 -0.00039 0.00033 -0.00022 -0.00005 0.00004 -0.00012 0.00008 0.00003 -0.00001 -0.00002 -0.00011 -0.00020 -0.00082 -0.00043 -0.00053 -0.00114 -0.00027 -0.00016 0.00007 0.00018 0.00044 0.00024 0.00059 0.00039 -0.00001 -0.00021 0.00281 0.00320 0.00263 0.00302 0.00213 0.00252 0.00006 -0.00005 0.00008 -0.00003 -0.00008 -0.00019 0.00040 0.00030 0.00036 0.00026 0.00029 0.00019 0.00208 0.00276 0.00262 0.00209 0.00277 0.00263 0.00198 0.00266 0.00251 -0.00018 -0.00010 0.00003 0.00010 -0.00030 -0.00037 -0.00020 -0.00027 -0.00344 -0.00383 -0.00408 -0.00447 -0.00406 -0.00446 0.00015 0.00002 -0.00000 -0.00010 0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00010 0.00003 -0.00010 0.00001 0.00001 -0.00006 0.00002 0.00004 0.00011 -0.00014 -0.00095 -0.00003 0.00103 0.00003 0.00003 -0.00003 0.00017 -0.00002 -0.00020 0.00004 0.00004 -0.00003 -0.00001 0.00017 -0.00013 -0.00003 -0.00012 0.00007 0.00005 -0.00003 -0.00028 0.00039 -0.00031 0.00024 0.00003 -0.00004 0.00012 -0.00008 -0.00004 0.00000 0.00004 0.00013 0.00020 0.00085 0.00046 0.00052 0.00117 0.00026 0.00017 -0.00008 -0.00017 -0.00045 -0.00027 -0.00058 -0.00039 0.00000 0.00018 -0.00284 -0.00322 -0.00265 -0.00303 -0.00214 -0.00252 -0.00006 0.00003 -0.00008 0.00001 0.00006 0.00015 -0.00040 -0.00028 -0.00037 -0.00025 -0.00029 -0.00018 -0.00208 -0.00274 -0.00262 -0.00210 -0.00276 -0.00264 -0.00198 -0.00264 -0.00253 0.00019 0.00009 0.00000 -0.00009 0.00030 0.00039 0.00019 0.00028 0.00345 0.00383 0.00408 0.00446 0.00408 0.00446 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 2.84854 2.50404 2.04684 2.83528 2.05429 2.90284 2.84825 2.87046 2.05653 2.89687 2.04691 2.52807 2.05061 2.77912 2.29697 2.84702 2.06478 2.06449 2.27406 2.05009 2.06879 2.06824 2.14613 1.97641 1.95435 1.87614 1.91996 1.84258 1.88839 1.91064 1.93727 1.90237 1.85784 1.94295 1.91283 2.06782 2.13539 2.07998 2.19059 2.02494 2.06718 2.06836 2.11223 2.10238 1.98557 1.95469 1.90062 1.89299 1.86057 1.86319 2.00003 2.12967 2.15348 2.19393 2.08726 2.00199 -1.17188 2.92816 0.85639 1.97814 -0.20500 -2.27678 -0.02585 3.11642 3.10692 -0.03400 0.89428 -2.28124 3.09585 -0.07968 -1.15373 1.95393 -0.82117 2.31996 1.29334 -1.84871 -2.93490 0.20624 1.31256 -1.82969 -2.92481 0.21613 -0.81639 2.32455 -1.12321 2.04031 3.06484 -0.05484 0.98122 -2.13845 0.77227 2.92664 -1.30001 -1.33701 0.81736 2.87389 2.89560 -1.23322 0.82331 0.01086 -3.13276 -3.09605 0.04351 0.11650 -3.02316 -3.04689 0.09665 0.03039 -3.11074 -2.15720 0.98485 2.12544 -1.01568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000051 0.000014 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.836746e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 3 3 3 3 4 6 6 7 7 10 10 10 11 12 2 4 5 6 9 11 4 7 8 10 18 12 16 12 13 11 17 19 14 15 1.5074 1.3251 1.0831 1.5004 1.0871 1.5361 1.5072 1.519 1.0883 1.5329 1.0832 1.3378 1.0851 1.4707 1.2155 1.5066 1.0926 1.0925 1.2034 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 6 9 4 4 4 7 7 8 1 1 3 2 2 12 3 3 12 3 3 3 11 11 17 2 2 10 6 6 7 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 4 5 5 6 9 11 9 11 11 7 8 10 8 10 10 3 18 18 12 16 16 12 13 13 11 17 19 17 19 19 10 14 14 7 15 15 118.5331 118.5013 122.9637 113.2388 111.9759 107.496 110.0053 105.5717 108.1982 109.4711 110.997 108.9986 106.4466 111.3221 109.5976 118.4767 122.3489 119.1743 125.511 116.0199 118.4417 118.5085 121.0225 120.457 113.7653 111.9951 108.8979 108.4598 106.6018 106.7542 114.5934 122.0213 123.3852 125.7034 119.5916 114.7049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 4 5 5 5 2 2 5 5 1 1 9 9 11 11 1 1 6 6 9 9 7 7 8 8 10 10 4 4 8 8 10 10 4 4 4 7 7 7 8 8 8 2 2 16 16 3 3 13 13 3 3 17 17 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 10 10 10 10 10 2 2 2 2 2 2 4 4 4 4 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 10 10 10 12 12 12 12 12 12 12 12 11 11 11 11 11 6 9 11 6 9 11 3 18 3 18 12 16 12 16 12 16 10 14 10 14 10 14 1 18 1 18 1 18 12 13 12 13 12 13 11 17 19 11 17 19 11 17 19 7 15 7 15 6 15 6 15 2 14 2 14 2 -67.1451 167.7716 49.0656 113.3376 -11.7456 -130.4516 -1.4803 178.557 178.014 -1.9487 51.2394 -130.7037 177.3784 -4.5647 -66.1034 111.9535 -47.0481 132.9251 74.104 -105.9229 -168.1564 11.8168 75.2042 -104.8319 -167.5797 12.3843 -46.7751 133.1888 -64.3552 116.9 175.6027 -3.1422 56.2198 -122.5251 44.2474 167.6827 -74.4849 -76.6051 46.8303 164.6626 165.9055 -70.6591 47.1732 0.6216 -179.493 -177.3925 2.4928 6.675 -173.2153 -174.5728 5.5369 1.7405 -178.2323 -123.5987 56.4286 121.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.1,11.1/rA:19C3CCC3HC3C3HHCC3C3O1O1HHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s10;/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 3.509600 5.280145 3.599928 1.224341 2.482048 5.326987 3.292230 4.178259 2.347341 0.000000 3.567871 2.421368 3.718546 4.102674 4.305522 3.281890 4.223843 4.554449 2.488882 2.400773 1.244992 3.986667 5.227814 0.000000 4.066274 3.499108 3.535364 4.043959 4.854729 2.121602 2.171553 4.278038 4.263861 3.998784 4.037888 1.095366 2.537561 4.866144 0.000000 3.270693 2.235367 4.105710 4.036685 3.759583 1.096338 3.496402 5.162832 2.400672 4.076561 3.313059 2.104516 4.450250 3.810402 2.420047 0.000000 3.757422 3.177668 2.099922 3.383131 4.831155 3.388946 2.434619 2.536311 4.037994 1.070000 1.988718 3.075400 3.027559 2.690588 3.872016 4.321002 0.000000 2.132848 3.463187 2.264556 1.094306 2.514003 4.013564 3.228728 2.469374 4.285732 3.425743 3.958279 3.914233 4.005754 5.131742 4.805365 4.957501 4.282986 0.000000 3.285634 3.186567 2.099922 2.868143 4.209332 4.040631 3.307159 2.369818 3.931832 1.070000 1.988718 4.055411 4.077410 2.712622 5.051976 5.039493 1.727194 3.601401 0.000000 C9H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.1,11.1/rA:19C3CCC3HC3C3HHCC3C3O1O1HHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s10;/rC:;;;;;;;;;;;;;;;;;;; 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0.000000 1.507385 0.000000 2.435592 2.763969 0.000000 1.325080 2.436439 1.507229 0.000000 1.083142 2.236872 3.452651 2.119173 0.000000 2.511583 1.500372 2.990010 3.078112 3.269726 0.000000 3.090880 3.067704 1.518982 2.470899 4.081698 2.499771 0.000000 3.331078 3.832395 1.088270 2.152104 4.252229 4.043291 2.104204 0.000000 2.163420 1.087084 3.829514 3.339649 2.439941 2.132801 4.123025 4.881926 0.000000 2.846847 2.560406 1.532949 2.475080 3.864613 3.076470 2.520037 2.157169 3.460547 0.000000 2.454402 1.536104 2.545807 2.835108 3.323012 2.418287 3.201326 3.459758 2.141119 1.506578 0.000000 3.076565 2.524400 2.569544 3.084851 3.967788 1.337793 1.470653 3.441693 3.386845 3.062048 3.050403 0.000000 4.190773 4.277162 2.384925 3.384487 5.123906 3.573079 1.215506 2.454203 5.323231 3.468292 4.353209 2.335059 0.000000 3.465365 2.401673 3.682489 3.976014 4.161942 3.252633 4.311793 4.505573 2.522578 2.390219 1.203380 4.024851 5.423597 0.000000 4.095484 3.495828 3.518974 4.094056 4.911086 2.097612 2.161796 4.257654 4.229948 4.023603 4.024894 1.084860 2.542851 4.889669 0.000000 3.352901 2.203881 4.070943 4.099216 3.907894 1.085139 3.460191 5.118184 2.350105 4.031791 3.150489 2.085664 4.420417 3.700742 2.390706 0.000000 3.828384 3.291878 2.190524 3.434704 4.875149 3.438241 2.699912 2.590869 4.150591 1.092629 2.122752 3.208560 3.428829 2.693679 3.972930 4.282533 0.000000 2.113079 3.450077 2.244260 1.083181 2.494209 4.072469 3.177803 2.435409 4.260438 3.360715 3.861994 3.967442 3.827390 4.961122 4.893586 5.064513 4.298418 0.000000 3.281844 3.260219 2.151343 2.821978 4.158969 4.059275 3.441032 2.397778 4.026161 1.092482 2.098530 4.121276 4.280975 2.674272 5.100135 5.001534 1.753725 3.486209 0.000000 C9H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.1,11.1/rA:19C3CCC3HC3C3HHCC3C3O1O1HHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.9112802 1.0534471 1.0300968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 1 6 6 1 1 6 6 6 8 8 1 1 1 1 1 -0.005508514 0.003207154 -0.006498524 0.013139824 -0.000280637 -0.002133473 -0.016003856 0.012016369 0.010842053 0.008488460 0.002818840 0.002259283 -0.002392953 -0.007607668 -0.000688429 -0.009309504 -0.008562382 -0.001292981 -0.010397766 -0.001452813 0.009927256 0.007716630 -0.002354494 0.003950070 -0.006382324 -0.001184042 -0.002096735 -0.040108808 -0.017564267 -0.047952024 0.090104209 0.018783914 0.083853533 -0.000801905 0.001055509 0.002349871 0.013567231 0.007828441 -0.001046559 -0.052217061 0.023273098 -0.019846770 0.004735249 0.002254889 -0.004683553 -0.000705867 -0.001133787 -0.007725060 -0.003074461 -0.019887405 -0.004554918 0.003392909 -0.006804384 0.002599123 0.005758507 -0.004406334 -0.017262163 0.090104209 0.021362494 8 -497.833934883 PT33891.800S Thu Jan 5 14:02:45 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C H C C H H C C C O O H H H H H -0.215429 0.249719 0.323319 -0.311911 0.144852 -0.166831 0.104611 0.081121 0.082345 -0.149136 0.080806 -0.204065 -0.333988 -0.352287 0.123201 0.149003 0.122138 0.145089 0.127442 -0.00000 -19.20405 -19.19480 -10.32349 -10.31200 -10.25638 -10.24869 -10.24209 -10.23584 -10.23507 -10.23282 -10.23232 -1.08690 -1.07363 -0.90159 -0.82269 -0.79300 -0.76096 -0.67969 -0.64871 -0.59736 -0.55147 -0.53598 -0.52376 -0.49376 -0.48178 -0.46047 -0.45693 -0.44636 -0.44473 -0.41855 -0.40627 -0.38762 -0.37533 -0.36852 -0.35107 -0.31390 -0.28797 -0.26921 -0.24897 -0.06346 -0.02360 0.01817 0.05319 0.05735 0.07332 0.08351 0.09865 0.11154 0.12203 0.12631 0.13102 0.14790 0.16732 0.17782 0.18384 0.19185 0.19887 0.21314 0.22130 0.22508 0.23972 0.24578 0.26694 0.26999 0.27530 0.28426 0.30770 0.31542 0.32464 0.33540 0.34489 0.35721 0.35809 0.36477 0.37217 0.38202 0.38605 0.39865 0.40384 0.41318 0.41930 0.42793 0.43216 0.43858 0.44139 0.44767 0.45826 0.46214 0.46587 0.47359 0.47640 0.47759 0.49358 0.50601 0.51505 0.52473 0.54689 0.55897 0.58022 0.59087 0.59644 0.60662 0.63037 0.64862 0.66114 0.66773 0.68328 0.69791 0.70833 0.72715 0.72879 0.76064 0.77330 0.78054 0.79226 0.80259 0.82642 0.83625 0.84049 0.84509 0.86612 0.88399 0.89529 0.90998 0.92310 0.92984 0.94178 0.95935 0.96080 0.97878 0.98874 1.00081 1.01017 1.03177 1.04249 1.06315 1.06901 1.07835 1.09156 1.10195 1.11798 1.13737 1.14320 1.14359 1.15773 1.18060 1.18865 1.20398 1.20700 1.22376 1.23317 1.25419 1.26583 1.29252 1.29969 1.31406 1.32172 1.32819 1.33652 1.34527 1.35195 1.36140 1.36848 1.39862 1.40622 1.42660 1.43101 1.45034 1.45514 1.46782 1.48339 1.50027 1.51432 1.53457 1.54481 1.55419 1.56166 1.57450 1.59190 1.59490 1.60994 1.61777 1.63909 1.65362 1.67654 1.67987 1.69826 1.71838 1.73764 1.75514 1.78036 1.79045 1.79983 1.83142 1.85547 1.88494 1.91628 1.92792 1.94209 1.97435 1.99388 2.01703 2.02690 2.03624 2.06178 2.08589 2.08857 2.12058 2.13779 2.14781 2.16016 2.20051 2.21496 2.24432 2.26728 2.30094 2.30729 2.32819 2.35072 2.37361 2.41902 2.44578 2.45817 2.47609 2.48842 2.51283 2.52356 2.55344 2.56923 2.57958 2.60619 2.62555 2.64040 2.65632 2.66489 2.67900 2.70863 2.72017 2.73534 2.76218 2.78715 2.79889 2.80937 2.82039 2.83397 2.85229 2.85967 2.88793 2.89700 2.91449 2.92522 2.94037 2.95293 2.96493 2.98813 2.98938 3.00855 3.01625 3.02421 3.04029 3.04693 3.06678 3.08006 3.08415 3.10233 3.10714 3.11966 3.13606 3.15217 3.16530 3.17358 3.17620 3.20044 3.20741 3.21316 3.22475 3.23899 3.24625 3.26449 3.27094 3.28948 3.29674 3.30546 3.31747 3.33038 3.34162 3.34597 3.35862 3.37649 3.38020 3.38828 3.40757 3.42077 3.43647 3.43971 3.45148 3.47671 3.48324 3.50172 3.50694 3.52487 3.53187 3.55183 3.58626 3.59309 3.61431 3.61810 3.63858 3.65105 3.66334 3.67839 3.69146 3.71258 3.72049 3.74159 3.74857 3.77253 3.78894 3.80456 3.81878 3.83544 3.83671 3.86026 3.86160 3.88100 3.88932 3.91150 3.92098 3.94985 3.95687 3.96811 3.97933 3.98571 3.99837 4.00073 4.00766 4.02512 4.04039 4.06647 4.08583 4.09926 4.11277 4.13157 4.13866 4.14341 4.16826 4.18392 4.20708 4.21692 4.22720 4.24142 4.25121 4.26500 4.28060 4.30308 4.31214 4.35012 4.37585 4.37922 4.42056 4.42593 4.45016 4.46195 4.48374 4.48880 4.51494 4.52637 4.54027 4.56621 4.57945 4.60922 4.62329 4.65189 4.66723 4.67391 4.70349 4.72516 4.73310 4.76034 4.77766 4.82294 4.83695 4.86326 4.88831 4.89663 4.95271 4.96875 4.97766 5.01215 5.04071 5.04825 5.06981 5.07878 5.10953 5.14024 5.16164 5.18592 5.18811 5.20229 5.20818 5.21329 5.22445 5.24773 5.28062 5.28788 5.33114 5.35711 5.36359 5.37927 5.46366 5.50663 5.52334 5.54552 5.56547 5.59123 5.63253 5.66648 5.68098 5.73205 5.73907 5.76686 5.79331 5.83730 5.87318 6.10878 6.18149 6.20897 6.27277 6.41389 6.42338 6.43902 6.46405 6.61036 6.63889 6.65509 6.77658 6.85250 6.86959 7.05847 7.12525 7.14269 7.15602 22.73846 22.91685 23.21538 23.23855 23.33765 23.44249 23.53062 23.67711 23.73906 44.05002 44.05877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C H C C H H C C C O O H H H H H -0.243261 0.301696 0.276086 -0.264070 0.147272 -0.185884 0.120066 0.067516 0.080705 -0.175989 0.063489 -0.196119 -0.328609 -0.306756 0.125623 0.148768 0.112725 0.144022 0.112721 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3395 0.0041 -2.5981 2.9231 -84.3095 -54.4930 -61.7925 1.7767 -3.9074 -0.3829 -17.4445 12.3720 5.0725 1.7767 -3.9074 -0.3829 15.5912 5.1400 -2.9086 -1.0222 2.8107 -25.4726 -1.0007 -5.1735 2.5574 -5.4245 -1102.7694 -402.0407 -378.8748 1.8689 -13.4277 6.9267 -1.8252 -16.0384 5.0769 -210.0554 -234.2156 -142.2866 -0.1190 1.6754 7.8791 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -497.8339349 6.506E-9 2.12E-6 -12.5524233,3.5086446,9.0437787,3.4434946,2.4434466,-0.354205 C01 [X(C9H8O2)] 0.5705723 0.9967679 0.0592325 0.000000435 -0.000000147 -0.000002500 -0.000003066 0.000003166 0.000002291 -0.000003720 0.000000275 0.000001964 -0.000000945 -0.000001601 -0.000000187 -0.000001380 0.000000337 -0.000003359 0.000005029 0.000002523 -0.000002279 0.000000751 0.000000259 0.000004432 -0.000001600 -0.000002748 0.000001822 0.000001367 0.000001157 -0.000003356 0.000002323 0.000000013 0.000002358 0.000001655 -0.000000387 -0.000003876 -0.000001113 0.000000019 0.000000151 0.000000886 -0.000001492 0.000002621 -0.000001469 0.000002064 -0.000000836 0.000003579 0.000001207 0.000002696 0.000002205 0.000002004 -0.000000439 -0.000000297 -0.000002140 0.000000407 -0.000002558 -0.000002089 -0.000001040 -0.000002082 -0.000002420 -0.000000867 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.1,11.1/rA:19C3CCC3HC3C3HHCC3C3O1O1HHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-9-01 CROIX W-n ES64L-G16RevC.01 51 C1[X(C9H8O2)] RPBE1PBE def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.1,11.1/rA:19C3CCC3HC3C3HHCC3C3O1O1HHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s10;/rC:;;;;;;;;;;;;;;;;;;; W-n Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 3 3 3 3 4 6 6 7 7 10 10 10 11 12 2 4 5 6 9 11 4 7 8 10 18 12 16 12 13 11 17 19 14 15 1.5074 1.3251 1.0831 1.5004 1.0871 1.5361 1.5072 1.519 1.0883 1.5329 1.0832 1.3378 1.0851 1.4707 1.2155 1.5066 1.0926 1.0925 1.2034 1.0849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 6 9 4 4 4 7 7 8 1 1 3 2 2 12 3 3 12 3 3 3 11 11 17 2 2 10 6 6 7 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 4 5 5 6 9 11 9 11 11 7 8 10 8 10 10 3 18 18 12 16 16 12 13 13 11 17 19 17 19 19 10 14 14 7 15 15 118.5331 118.5013 122.9637 113.2388 111.9759 107.496 110.0053 105.5717 108.1982 109.4711 110.997 108.9986 106.4466 111.3221 109.5976 118.4767 122.3489 119.1743 125.511 116.0199 118.4417 118.5085 121.0225 120.457 113.7653 111.9951 108.8979 108.4598 106.6018 106.7542 114.5934 122.0213 123.3852 125.7034 119.5916 114.7049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4 4 4 5 5 5 2 2 5 5 1 1 9 9 11 11 1 1 6 6 9 9 7 7 8 8 10 10 4 4 8 8 10 10 4 4 4 7 7 7 8 8 8 2 2 16 16 3 3 13 13 3 3 17 17 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 10 10 10 10 10 10 2 2 2 2 2 2 4 4 4 4 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 10 10 10 12 12 12 12 12 12 12 12 11 11 11 11 11 11 6 9 11 6 9 11 3 18 3 18 12 16 12 16 12 16 10 14 10 14 10 14 1 18 1 18 1 18 12 13 12 13 12 13 11 17 19 11 17 19 11 17 19 7 15 7 15 6 15 6 15 2 14 2 14 2 14 -67.1451 167.7716 49.0656 113.3376 -11.7456 -130.4516 -1.4803 178.557 178.014 -1.9487 51.2394 -130.7037 177.3784 -4.5647 -66.1034 111.9535 -47.0481 132.9251 74.104 -105.9229 -168.1564 11.8168 75.2042 -104.8319 -167.5797 12.3843 -46.7751 133.1888 -64.3552 116.9 175.6027 -3.1422 56.2198 -122.5251 44.2474 167.6827 -74.4849 -76.6051 46.8303 164.6626 165.9055 -70.6591 47.1732 0.6216 -179.493 -177.3925 2.4928 6.675 -173.2153 -174.5728 5.5369 1.7405 -178.2323 -123.5987 56.4286 121.7781 -58.1947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00199 0.00398 0.00910 0.01039 0.01388 0.01515 0.01926 0.02067 0.02234 0.03504 0.03818 0.03965 0.04112 0.04287 0.04591 0.04840 0.05302 0.07016 0.07594 0.07939 0.08907 0.09555 0.10742 0.11134 0.11363 0.12003 0.16301 0.17363 0.17963 0.19254 0.20942 0.22048 0.24328 0.25376 0.25888 0.27347 0.28251 0.30751 0.31695 0.33850 0.34364 0.34804 0.35077 0.35852 0.35990 0.36252 0.36311 0.52245 0.58234 0.82654 0.86907 Angle between quadratic step and forces= 52.19 degrees. 1 2 0.00001156 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.84854 2.50404 2.04684 2.83529 2.05429 2.90282 2.84825 2.87046 2.05653 2.89685 2.04692 2.52806 2.05061 2.77913 2.29697 2.84702 2.06477 2.06449 2.27406 2.05009 2.06879 2.06824 2.14612 1.97639 1.95435 1.87616 1.91996 1.84257 1.88842 1.91063 1.93726 1.90238 1.85784 1.94294 1.91284 2.06781 2.13539 2.07998 2.19058 2.02493 2.06720 2.06836 2.11224 2.10237 1.98558 1.95468 1.90063 1.89298 1.86055 1.86321 2.00003 2.12967 2.15348 2.19394 2.08727 2.00198 -1.17190 2.92817 0.85636 1.97811 -0.20500 -2.27681 -0.02584 3.11641 3.10693 -0.03401 0.89430 -2.28121 3.09584 -0.07967 -1.15372 1.95396 -0.82114 2.31998 1.29336 -1.84870 -2.93488 0.20624 1.31256 -1.82966 -2.92482 0.21615 -0.81638 2.32458 -1.12321 2.04029 3.06484 -0.05484 0.98122 -2.13847 0.77226 2.92662 -1.30001 -1.33701 0.81734 2.87391 2.89560 -1.23323 0.82333 0.01085 -3.13274 -3.09608 0.04351 0.11650 -3.02318 -3.04687 0.09664 0.03038 -3.11074 -2.15720 0.98486 2.12543 -1.01569 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00000 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00000 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 2.84854 2.50404 2.04684 2.83528 2.05429 2.90283 2.84825 2.87046 2.05653 2.89686 2.04691 2.52807 2.05061 2.77912 2.29697 2.84701 2.06477 2.06449 2.27405 2.05009 2.06879 2.06824 2.14612 1.97641 1.95435 1.87614 1.91996 1.84258 1.88840 1.91064 1.93727 1.90237 1.85784 1.94294 1.91283 2.06781 2.13539 2.07998 2.19059 2.02493 2.06719 2.06836 2.11223 2.10238 1.98558 1.95469 1.90062 1.89299 1.86056 1.86320 2.00003 2.12967 2.15348 2.19393 2.08726 2.00199 -1.17189 2.92816 0.85638 1.97814 -0.20500 -2.27678 -0.02584 3.11642 3.10692 -0.03401 0.89428 -2.28123 3.09584 -0.07967 -1.15373 1.95394 -0.82117 2.31996 1.29334 -1.84871 -2.93490 0.20624 1.31256 -1.82968 -2.92481 0.21613 -0.81639 2.32456 -1.12321 2.04030 3.06484 -0.05484 0.98122 -2.13846 0.77227 2.92663 -1.30001 -1.33702 0.81735 2.87389 2.89559 -1.23323 0.82331 0.01086 -3.13275 -3.09607 0.04351 0.11650 -3.02317 -3.04688 0.09664 0.03039 -3.11073 -2.15720 0.98486 2.12544 -1.01568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000048 0.000012 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.110401e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 3 3 3 3 4 6 6 7 7 10 10 10 11 12 2 4 5 6 9 11 4 7 8 10 18 12 16 12 13 11 17 19 14 15 1.5074 1.3251 1.0831 1.5004 1.0871 1.5361 1.5072 1.519 1.0883 1.5329 1.0832 1.3378 1.0851 1.4707 1.2155 1.5066 1.0926 1.0925 1.2034 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 6 9 4 4 4 7 7 8 1 1 3 2 2 12 3 3 12 3 3 3 11 11 17 2 2 10 6 6 7 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 4 5 5 6 9 11 9 11 11 7 8 10 8 10 10 3 18 18 12 16 16 12 13 13 11 17 19 17 19 19 10 14 14 7 15 15 118.5331 118.5013 122.9637 113.2388 111.9759 107.496 110.0053 105.5717 108.1982 109.4711 110.997 108.9986 106.4466 111.3221 109.5976 118.4767 122.3489 119.1743 125.511 116.0199 118.4417 118.5085 121.0225 120.457 113.7653 111.9951 108.8979 108.4598 106.6018 106.7542 114.5934 122.0213 123.3852 125.7034 119.5916 114.7049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 4 5 5 5 2 2 5 5 1 1 9 9 11 11 1 1 6 6 9 9 7 7 8 8 10 10 4 4 8 8 10 10 4 4 4 7 7 7 8 8 8 2 2 16 16 3 3 13 13 3 3 17 17 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 10 10 10 10 10 2 2 2 2 2 2 4 4 4 4 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 10 10 10 12 12 12 12 12 12 12 12 11 11 11 11 11 6 9 11 6 9 11 3 18 3 18 12 16 12 16 12 16 10 14 10 14 10 14 1 18 1 18 1 18 12 13 12 13 12 13 11 17 19 11 17 19 11 17 19 7 15 7 15 6 15 6 15 2 14 2 14 2 -67.1451 167.7716 49.0656 113.3376 -11.7456 -130.4516 -1.4803 178.557 178.014 -1.9487 51.2394 -130.7037 177.3784 -4.5647 -66.1034 111.9535 -47.0481 132.9251 74.104 -105.9229 -168.1564 11.8168 75.2042 -104.8319 -167.5797 12.3843 -46.7751 133.1888 -64.3552 116.9 175.6027 -3.1422 56.2198 -122.5251 44.2474 167.6827 -74.4849 -76.6051 46.8303 164.6626 165.9055 -70.6591 47.1732 0.6216 -179.493 -177.3925 2.4928 6.675 -173.2153 -174.5728 5.5369 1.7405 -178.2323 -123.5987 56.4286 121.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVPP (5D, 7F) 516 A 453 A 453 697 516 39 39 596.4649863263 19 19 19 1.00e+00 60 F 0.000000 1.507385 0.000000 2.435592 2.763969 0.000000 1.325080 2.436439 1.507229 0.000000 1.083142 2.236872 3.452651 2.119173 0.000000 2.511583 1.500372 2.990010 3.078112 3.269726 0.000000 3.090880 3.067704 1.518982 2.470899 4.081698 2.499771 0.000000 3.331078 3.832395 1.088270 2.152104 4.252229 4.043291 2.104204 0.000000 2.163420 1.087084 3.829514 3.339649 2.439941 2.132801 4.123025 4.881926 0.000000 2.846847 2.560406 1.532949 2.475080 3.864613 3.076470 2.520037 2.157169 3.460547 0.000000 2.454402 1.536104 2.545807 2.835108 3.323012 2.418287 3.201326 3.459758 2.141119 1.506578 0.000000 3.076565 2.524400 2.569544 3.084851 3.967788 1.337793 1.470653 3.441693 3.386845 3.062048 3.050403 0.000000 4.190773 4.277162 2.384925 3.384487 5.123906 3.573079 1.215506 2.454203 5.323231 3.468292 4.353209 2.335059 0.000000 3.465365 2.401673 3.682489 3.976014 4.161942 3.252633 4.311793 4.505573 2.522578 2.390219 1.203380 4.024851 5.423597 0.000000 4.095484 3.495828 3.518974 4.094056 4.911086 2.097612 2.161796 4.257654 4.229948 4.023603 4.024894 1.084860 2.542851 4.889669 0.000000 3.352901 2.203881 4.070943 4.099216 3.907894 1.085139 3.460191 5.118184 2.350105 4.031791 3.150489 2.085664 4.420417 3.700742 2.390706 0.000000 3.828384 3.291878 2.190524 3.434704 4.875149 3.438241 2.699912 2.590869 4.150591 1.092629 2.122752 3.208560 3.428829 2.693679 3.972930 4.282533 0.000000 2.113079 3.450077 2.244260 1.083181 2.494209 4.072469 3.177803 2.435409 4.260438 3.360715 3.861994 3.967442 3.827390 4.961122 4.893586 5.064513 4.298418 0.000000 3.281844 3.260219 2.151343 2.821978 4.158969 4.059275 3.441032 2.397778 4.026161 1.092482 2.098530 4.121276 4.280975 2.674272 5.100135 5.001534 1.753725 3.486209 0.000000 C9H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.1,11.1/rA:19C3CCC3HC3C3HHCC3C3O1O1HHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.9112802 1.0534471 1.0300968 1 -497.833934883 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.69D-14 1.67D-09 XBig12= 1.36D+02 5.16D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.69D-14 1.67D-09 XBig12= 2.81D+01 5.33D-01. 57 vectors produced by pass 2 Test12= 2.69D-14 1.67D-09 XBig12= 4.70D-01 1.20D-01. 57 vectors produced by pass 3 Test12= 2.69D-14 1.67D-09 XBig12= 2.58D-03 7.52D-03. 57 vectors produced by pass 4 Test12= 2.69D-14 1.67D-09 XBig12= 7.89D-06 2.58D-04. 57 vectors produced by pass 5 Test12= 2.69D-14 1.67D-09 XBig12= 1.75D-08 1.13D-05. 26 vectors produced by pass 6 Test12= 2.69D-14 1.67D-09 XBig12= 3.51D-11 5.31D-07. 3 vectors produced by pass 7 Test12= 2.69D-14 1.67D-09 XBig12= 6.55D-14 2.36D-08. 1 vectors produced by pass 8 Test12= 2.69D-14 1.67D-09 XBig12= 3.72D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 372 with 60 vectors. Isotropic polarizability for W= 0.000000 131.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15434.600S Thu Jan 5 14:24:20 2023 -19.20405 -19.19480 -10.32349 -10.31200 -10.25638 -10.24869 -10.24209 -10.23584 -10.23507 -10.23282 -10.23232 -1.08690 -1.07363 -0.90159 -0.82269 -0.79300 -0.76096 -0.67969 -0.64871 -0.59736 -0.55147 -0.53598 -0.52376 -0.49376 -0.48178 -0.46047 -0.45693 -0.44636 -0.44473 -0.41855 -0.40627 -0.38762 -0.37533 -0.36852 -0.35107 -0.31390 -0.28797 -0.26921 -0.24897 -0.06346 -0.02360 0.01817 0.05319 0.05735 0.07332 0.08351 0.09865 0.11154 0.12203 0.12631 0.13102 0.14790 0.16732 0.17782 0.18384 0.19185 0.19887 0.21314 0.22130 0.22508 0.23972 0.24578 0.26694 0.26999 0.27530 0.28426 0.30770 0.31542 0.32464 0.33540 0.34489 0.35721 0.35809 0.36477 0.37217 0.38202 0.38605 0.39865 0.40384 0.41318 0.41930 0.42793 0.43216 0.43858 0.44139 0.44767 0.45826 0.46214 0.46587 0.47359 0.47640 0.47759 0.49358 0.50601 0.51505 0.52473 0.54689 0.55897 0.58022 0.59088 0.59644 0.60662 0.63037 0.64862 0.66114 0.66773 0.68328 0.69791 0.70833 0.72715 0.72879 0.76064 0.77330 0.78054 0.79226 0.80259 0.82642 0.83625 0.84049 0.84509 0.86612 0.88399 0.89529 0.90998 0.92310 0.92984 0.94178 0.95935 0.96080 0.97878 0.98874 1.00081 1.01017 1.03177 1.04249 1.06315 1.06901 1.07835 1.09156 1.10195 1.11798 1.13737 1.14320 1.14359 1.15773 1.18060 1.18865 1.20398 1.20700 1.22376 1.23317 1.25419 1.26583 1.29252 1.29969 1.31406 1.32172 1.32819 1.33652 1.34527 1.35195 1.36140 1.36848 1.39862 1.40622 1.42660 1.43101 1.45034 1.45514 1.46782 1.48339 1.50027 1.51432 1.53457 1.54481 1.55419 1.56166 1.57450 1.59190 1.59490 1.60994 1.61777 1.63909 1.65362 1.67654 1.67987 1.69826 1.71839 1.73764 1.75514 1.78036 1.79045 1.79983 1.83142 1.85547 1.88494 1.91628 1.92792 1.94209 1.97435 1.99388 2.01703 2.02690 2.03624 2.06178 2.08589 2.08857 2.12058 2.13779 2.14781 2.16016 2.20051 2.21496 2.24432 2.26728 2.30094 2.30729 2.32819 2.35072 2.37361 2.41902 2.44578 2.45817 2.47609 2.48842 2.51283 2.52356 2.55344 2.56923 2.57958 2.60619 2.62555 2.64040 2.65632 2.66489 2.67900 2.70863 2.72017 2.73534 2.76218 2.78715 2.79889 2.80937 2.82039 2.83397 2.85229 2.85967 2.88793 2.89700 2.91449 2.92522 2.94037 2.95293 2.96493 2.98813 2.98938 3.00855 3.01625 3.02421 3.04029 3.04693 3.06678 3.08006 3.08415 3.10233 3.10714 3.11966 3.13606 3.15217 3.16530 3.17358 3.17620 3.20044 3.20741 3.21316 3.22475 3.23899 3.24625 3.26449 3.27094 3.28948 3.29674 3.30546 3.31747 3.33038 3.34162 3.34597 3.35862 3.37649 3.38020 3.38828 3.40757 3.42077 3.43647 3.43971 3.45148 3.47671 3.48324 3.50172 3.50694 3.52487 3.53187 3.55183 3.58626 3.59309 3.61431 3.61810 3.63858 3.65105 3.66334 3.67839 3.69146 3.71258 3.72049 3.74159 3.74857 3.77253 3.78894 3.80456 3.81878 3.83544 3.83671 3.86026 3.86160 3.88100 3.88932 3.91150 3.92098 3.94985 3.95687 3.96811 3.97933 3.98571 3.99837 4.00073 4.00766 4.02512 4.04039 4.06647 4.08583 4.09926 4.11277 4.13157 4.13866 4.14341 4.16826 4.18392 4.20708 4.21692 4.22720 4.24142 4.25121 4.26500 4.28060 4.30308 4.31214 4.35012 4.37585 4.37922 4.42056 4.42593 4.45016 4.46195 4.48374 4.48880 4.51494 4.52637 4.54027 4.56621 4.57945 4.60922 4.62329 4.65189 4.66723 4.67391 4.70349 4.72516 4.73310 4.76034 4.77766 4.82294 4.83695 4.86326 4.88831 4.89663 4.95271 4.96875 4.97766 5.01215 5.04071 5.04825 5.06981 5.07878 5.10953 5.14024 5.16164 5.18592 5.18811 5.20229 5.20818 5.21329 5.22445 5.24773 5.28062 5.28788 5.33114 5.35711 5.36359 5.37927 5.46366 5.50663 5.52334 5.54552 5.56547 5.59123 5.63253 5.66648 5.68098 5.73205 5.73907 5.76686 5.79331 5.83730 5.87318 6.10878 6.18149 6.20897 6.27277 6.41389 6.42338 6.43902 6.46405 6.61036 6.63889 6.65509 6.77658 6.85250 6.86959 7.05847 7.12525 7.14269 7.15602 22.73846 22.91686 23.21538 23.23855 23.33765 23.44249 23.53062 23.67711 23.73906 44.05002 44.05877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C H C C H H C C C O O H H H H H -0.243260 0.301696 0.276086 -0.264071 0.147271 -0.185884 0.120066 0.067516 0.080705 -0.175989 0.063489 -0.196119 -0.328609 -0.306756 0.125623 0.148768 0.112725 0.144022 0.112721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 7 10 11 12 13 14 C C C C C C C C C O O -0.095988 0.382401 0.343601 -0.120049 -0.037116 0.120066 0.049457 0.063489 -0.070496 -0.328609 -0.306756 0.00000 155.582 12.555 125.241 -9.767 -3.635 112.790 194.340 20.869 136.595 -13.177 -5.768 126.765 -14.7255 -9.7327 -0.0008 -0.0002 0.0008 4.6282 71.2916 111.2001 249.3442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.2299 111.1531 249.3359 289.2978 327.1533 348.3059 429.9249 452.3947 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