Gaussian 16 GINC-EXP-9-01 CROIX X-n ES64L-G16RevC.01 5-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 40 40 481 (5D, 7F) def2TZVPP 57 57 C1[X(C9H10O2)] C1[X(C9H10O2)] RPBE1PBE def2TZVPP FOpt # opt=(maxstep=10) freq pbe1pbe/def2tzvpp em=gd3bj scrf=(smd,solvent=thf) 140.0951 0 1 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:21C3CCC3HCC3HHCC3CO1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;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_18372833/Gau-174543.inp" -scrdir="/scratch/croix/job_18372833/" mem=30GB nprocshared=16 chk=X_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 X-n Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 3 3 3 3 4 6 6 6 7 7 10 10 10 11 12 12 2 4 5 6 9 11 4 7 8 10 18 12 16 19 12 13 11 17 21 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 1.07 1.07 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 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 3 11 11 17 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 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 21 17 21 21 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 107.3064 107.3064 107.3064 107.3064 107.6271 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 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 4 7 7 7 8 8 8 2 2 2 16 16 16 19 19 19 3 3 3 13 13 13 3 3 17 17 21 21 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 3 3 3 6 6 6 6 6 6 6 6 6 7 7 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 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 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 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 21 11 17 21 11 17 21 7 15 20 7 15 20 7 15 20 6 15 20 6 15 20 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 -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 41.617 163.9052 -80.6712 -79.198 43.0902 158.5138 166.6146 -71.0972 44.3265 -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 -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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 546 A 481 A 731 546 629.6558488512 21 1.00e+00 60 F Berny optimization. local minimum Step number 25 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00253 0.00544 0.01184 0.01684 0.01866 0.01940 0.02100 0.03827 0.03972 0.04311 0.04562 0.05049 0.05274 0.05555 0.05823 0.05978 0.06303 0.07004 0.08204 0.08702 0.09476 0.09729 0.10070 0.10707 0.11329 0.11589 0.13067 0.15826 0.16012 0.17128 0.18142 0.19374 0.21336 0.24749 0.25201 0.28286 0.28583 0.28860 0.30292 0.31856 0.32029 0.33762 0.33947 0.34232 0.34344 0.34362 0.35952 0.37051 0.37165 0.37274 0.37277 0.37357 0.39652 0.54534 0.86774 0.92959 -5.50879803e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.84042 2.50815 2.04884 2.91659 2.05867 2.86420 2.85163 2.87407 2.05777 2.88633 2.04707 2.89905 2.06356 2.06407 2.85065 2.28607 2.85285 2.06458 2.06741 2.28321 2.07426 2.05972 2.08493 2.07005 2.12775 1.92704 1.94181 1.91835 1.89637 1.88970 1.88935 1.84207 1.93557 1.90721 1.87206 1.97628 1.92905 2.06424 2.13738 2.08117 2.01362 1.90109 1.87963 1.88294 1.90897 1.87298 2.04693 2.11050 2.12568 1.98505 1.96070 1.89768 1.89159 1.86087 1.86137 2.01694 2.13480 2.13133 2.05011 1.89978 1.92009 1.84106 1.88160 1.86132 -1.29433 2.88176 0.78926 1.81539 -0.29170 -2.38421 -0.02966 3.08167 -3.13829 -0.02696 1.33219 -2.83112 -0.80514 -2.81697 -0.69709 1.32888 -0.76865 1.35122 -2.90599 -0.68781 2.46945 1.41845 -1.70748 -2.81192 0.34534 1.33944 -1.77289 -2.92193 0.24893 -0.79115 2.37971 -1.46979 1.68486 2.74859 -0.37994 0.61569 -2.51284 0.81988 2.97675 -1.25042 -1.22783 0.92904 2.98505 2.95457 -1.17174 0.88427 -0.75999 1.32907 -2.92049 -2.88962 -0.80057 1.23306 1.36161 -2.83252 -0.79889 0.85920 -1.26057 3.03900 -2.29557 1.86784 -0.11577 -0.09273 3.03324 -2.28672 0.83924 1.99855 -1.15867 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00000 0.00000 -0.00003 -0.00001 -0.00007 -0.00000 0.00002 -0.00001 0.00008 0.00002 0.00001 -0.00002 0.00001 -0.00011 -0.00000 0.00018 0.00005 -0.00011 -0.00001 0.00006 0.00006 -0.00003 -0.00002 0.00002 -0.00007 -0.00001 -0.00001 0.00002 -0.00006 0.00011 -0.00004 -0.00002 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00012 -0.00021 0.00012 -0.00003 0.00003 0.00001 -0.00008 0.00007 0.00021 0.00000 0.00005 -0.00019 0.00006 -0.00017 -0.00013 -0.00011 -0.00022 -0.00022 -0.00021 -0.00032 -0.00004 -0.00006 0.00007 0.00005 0.00003 0.00005 0.00009 -0.00001 0.00001 0.00005 -0.00006 -0.00004 0.00000 0.00058 0.00060 0.00049 0.00051 0.00048 0.00050 0.00006 0.00008 0.00009 0.00011 0.00002 0.00004 0.00038 0.00058 0.00030 0.00050 0.00039 0.00059 0.00036 0.00060 0.00056 0.00030 0.00054 0.00050 0.00037 0.00061 0.00057 0.00022 0.00011 -0.00006 0.00013 0.00002 -0.00015 0.00014 0.00003 -0.00015 -0.00048 -0.00047 -0.00021 -0.00069 -0.00067 -0.00041 -0.00066 -0.00069 -0.00089 -0.00092 -0.00096 -0.00099 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00002 0.00002 0.00004 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00005 -0.00003 -0.00002 0.00005 0.00001 -0.00004 -0.00006 0.00001 0.00001 0.00003 0.00006 0.00001 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00007 -0.00003 0.00001 -0.00001 0.00006 -0.00006 0.00001 -0.00002 0.00008 -0.00002 -0.00008 0.00004 0.00001 0.00007 -0.00008 0.00007 -0.00002 -0.00003 -0.00009 0.00000 0.00006 -0.00000 0.00003 0.00001 -0.00006 -0.00003 -0.00006 -0.00003 -0.00007 0.00003 -0.00000 -0.00005 0.00002 0.00001 -0.00003 0.00004 0.00003 -0.00001 0.00006 0.00005 0.00001 0.00010 -0.00005 0.00005 -0.00004 0.00005 0.00005 0.00008 0.00000 0.00004 0.00004 0.00007 0.00006 -0.00004 0.00015 0.00005 0.00006 -0.00004 -0.00003 -0.00007 0.00002 0.00001 -0.00003 0.00005 -0.00006 -0.00010 -0.00001 0.00005 -0.00003 0.00001 0.00004 -0.00005 -0.00001 0.00000 -0.00008 -0.00004 -0.00008 -0.00003 -0.00005 0.00002 0.00007 0.00005 0.00002 -0.00007 0.00006 -0.00003 0.00007 -0.00003 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00005 0.00002 0.00002 -0.00003 0.00000 -0.00017 0.00005 0.00015 0.00003 -0.00006 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00000 -0.00006 0.00009 -0.00005 0.00005 -0.00003 0.00001 0.00004 0.00003 -0.00007 -0.00001 0.00010 -0.00014 0.00010 -0.00012 0.00006 0.00002 -0.00001 -0.00001 0.00028 -0.00002 0.00002 -0.00028 0.00007 -0.00011 -0.00013 -0.00008 -0.00021 -0.00029 -0.00024 -0.00037 -0.00007 -0.00013 0.00010 0.00004 -0.00001 0.00007 0.00011 -0.00004 0.00004 0.00008 -0.00007 0.00002 0.00005 0.00059 0.00070 0.00044 0.00055 0.00044 0.00055 0.00010 0.00016 0.00009 0.00015 0.00006 0.00011 0.00044 0.00055 0.00044 0.00055 0.00044 0.00055 0.00034 0.00053 0.00058 0.00031 0.00051 0.00056 0.00031 0.00051 0.00056 0.00028 0.00008 -0.00005 0.00017 -0.00002 -0.00016 0.00014 -0.00005 -0.00019 -0.00056 -0.00050 -0.00026 -0.00066 -0.00060 -0.00037 -0.00064 -0.00076 -0.00084 -0.00095 -0.00090 -0.00101 2.84044 2.50815 2.04884 2.91660 2.05867 2.86418 2.85161 2.87409 2.05776 2.88636 2.04707 2.89901 2.06355 2.06408 2.85063 2.28608 2.85282 2.06456 2.06744 2.28324 2.07431 2.05974 2.08495 2.07002 2.12776 1.92688 1.94186 1.91850 1.89639 1.88964 1.88935 1.84208 1.93557 1.90719 1.87204 1.97632 1.92904 2.06425 2.13738 2.08117 2.01356 1.90117 1.87958 1.88299 1.90894 1.87299 2.04696 2.11054 2.12561 1.98504 1.96079 1.89754 1.89169 1.86075 1.86144 2.01696 2.13479 2.13132 2.05039 1.89976 1.92011 1.84077 1.88166 1.86121 -1.29445 2.88168 0.78905 1.81510 -0.29194 -2.38458 -0.02973 3.08154 -3.13819 -0.02692 1.33218 -2.83104 -0.80504 -2.81701 -0.69705 1.32896 -0.76872 1.35124 -2.90594 -0.68722 2.47015 1.41889 -1.70692 -2.81149 0.34589 1.33954 -1.77273 -2.92184 0.24908 -0.79109 2.37982 -1.46935 1.68541 2.74903 -0.37939 0.61614 -2.51229 0.82022 2.97729 -1.24984 -1.22752 0.92955 2.98561 2.95488 -1.17124 0.88483 -0.75971 1.32915 -2.92054 -2.88946 -0.80059 1.23290 1.36175 -2.83257 -0.79908 0.85865 -1.26106 3.03874 -2.29624 1.86724 -0.11614 -0.09337 3.03248 -2.28756 0.83829 1.99765 -1.15968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001512 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.748201e-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 R22 1 1 1 2 2 2 3 3 3 3 4 6 6 6 7 7 10 10 10 11 12 12 2 4 5 6 9 11 4 7 8 10 18 12 16 19 12 13 11 17 21 14 15 20 1.5031 1.3273 1.0842 1.5434 1.0894 1.5157 1.509 1.5209 1.0889 1.5274 1.0833 1.5341 1.092 1.0923 1.5085 1.2097 1.5097 1.0925 1.094 1.2082 1.0977 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 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 3 11 11 17 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 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 21 17 21 21 10 14 14 7 15 20 15 20 20 119.4577 118.6049 121.9112 110.4114 111.2574 109.9133 108.6538 108.272 108.252 105.5429 110.9 109.2752 107.2609 113.2324 110.5267 118.2725 122.463 119.2422 115.3719 108.9243 107.6948 107.8848 109.376 107.314 117.2803 120.923 121.7923 113.7347 112.3397 108.729 108.3803 106.6199 106.6488 115.5622 122.3152 122.1163 117.4624 108.8495 110.0131 105.4848 107.8076 106.6458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 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 4 7 7 7 8 8 8 2 2 2 16 16 16 19 19 19 3 3 3 13 13 13 3 3 17 17 21 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 3 3 3 6 6 6 6 6 6 6 6 6 7 7 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 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 12 12 12 12 12 12 12 11 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 21 11 17 21 11 17 21 7 15 20 7 15 20 7 15 20 6 15 20 6 15 20 2 14 2 14 2 -74.1594 165.1129 45.2213 104.0143 -16.7133 -136.6049 -1.6993 176.5666 -179.8105 -1.5446 76.3291 -162.2111 -46.1314 -161.4004 -39.9406 76.1391 -44.0406 77.4192 -166.5012 -39.4087 141.489 81.2712 -97.8311 -161.1114 19.7863 76.7443 -101.5789 -167.4141 14.2627 -45.3296 136.3472 -84.2128 96.5356 157.4825 -21.7691 35.2767 -143.9749 46.9758 170.5554 -71.6439 -70.3495 53.2301 171.0308 169.2844 -67.136 50.6647 -43.5443 76.15 -167.3317 -165.5633 -45.8691 70.6493 78.0144 -162.2913 -45.773 49.2288 -72.2253 174.1222 -131.5266 107.0193 -6.6332 -5.3128 173.7916 -131.0194 48.0849 114.5086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:21C3CCC3HCC3HHCC3CO1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;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 3.996392 3.170907 3.279604 4.011944 4.894557 1.935254 2.051902 4.066260 3.934294 3.394901 3.384906 1.070000 2.539817 4.103167 0.000000 3.362576 2.071944 3.781143 4.007848 4.048035 1.070000 3.205843 4.824772 2.360879 3.480350 2.696737 1.943809 4.149216 3.099244 1.940203 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 3.128898 3.583882 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 4.908302 5.027205 4.282986 0.000000 2.645798 2.071944 3.709888 3.378608 3.051925 1.070000 3.187668 4.740525 2.426357 4.004415 3.421946 1.943809 4.187934 4.164874 2.602078 1.720428 4.415260 4.186143 0.000000 3.445988 3.189914 3.236010 3.423012 4.135853 1.935254 2.051902 4.006177 3.986047 3.962369 4.010581 1.070000 2.622208 4.975185 1.716063 2.580975 4.080675 4.083182 1.940482 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 4.459775 4.458634 1.727194 3.601401 4.928867 4.965507 0.000000 C9H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:21C3CCC3HCC3HHCC3CO1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7577885 1.0625568 1.0474330 -19.19721 -19.19293 -10.31434 -10.31252 -10.24338 -10.23119 -10.23010 -10.22916 -10.22845 -10.20416 -10.20325 -1.06727 -1.05741 -0.90579 -0.84430 -0.79636 -0.76987 -0.68510 -0.65523 -0.59767 -0.55553 -0.53126 -0.52546 -0.51666 -0.48021 -0.46280 -0.45485 -0.44623 -0.44257 -0.43243 -0.41885 -0.39508 -0.36838 -0.35839 -0.35361 -0.33865 -0.32667 -0.29215 -0.26451 -0.23884 -0.02998 -0.01597 0.01205 0.04343 0.06989 0.07682 0.08825 0.10217 0.11652 0.12056 0.13170 0.13336 0.14841 0.15904 0.17703 0.18082 0.18854 0.19219 0.20501 0.21792 0.23240 0.24327 0.24840 0.25427 0.26518 0.27324 0.28330 0.30130 0.32063 0.32925 0.33412 0.34123 0.35440 0.35733 0.35809 0.36861 0.37260 0.37803 0.38958 0.40216 0.41118 0.41711 0.42420 0.43370 0.43857 0.44038 0.44871 0.45024 0.45631 0.46621 0.47378 0.48184 0.48571 0.49021 0.49880 0.50622 0.51166 0.51750 0.52507 0.53177 0.55609 0.58212 0.58974 0.59306 0.60457 0.61253 0.64518 0.66225 0.66506 0.67422 0.69728 0.70452 0.71145 0.72131 0.76086 0.76609 0.78563 0.79778 0.80690 0.81361 0.83306 0.83849 0.85717 0.86982 0.87288 0.88418 0.90806 0.92301 0.93686 0.94184 0.95608 0.96199 0.96768 0.97768 0.98219 0.99143 1.00745 1.02469 1.03456 1.05434 1.07215 1.08583 1.10204 1.10343 1.12267 1.13471 1.14222 1.14720 1.16007 1.16508 1.17692 1.19043 1.20747 1.22022 1.22357 1.23270 1.24927 1.26953 1.27398 1.27825 1.29195 1.30742 1.31505 1.33017 1.34194 1.34812 1.36582 1.38652 1.39025 1.40023 1.42594 1.42891 1.44250 1.46241 1.47314 1.47880 1.49308 1.49784 1.51537 1.52018 1.53755 1.54875 1.55308 1.56582 1.57628 1.59010 1.60107 1.61752 1.63067 1.63508 1.65274 1.66756 1.67912 1.69297 1.72322 1.73486 1.74456 1.75660 1.78971 1.82241 1.83733 1.86171 1.88098 1.88480 1.89337 1.91771 1.96259 1.97287 1.99058 2.00969 2.02486 2.05230 2.06992 2.10016 2.10115 2.13542 2.14503 2.16048 2.17974 2.21148 2.21879 2.27332 2.28189 2.31222 2.32932 2.33978 2.35513 2.37603 2.38231 2.40913 2.44117 2.46632 2.47240 2.49031 2.52323 2.52689 2.54436 2.56397 2.57121 2.59802 2.61262 2.64256 2.65253 2.67408 2.70266 2.70564 2.71786 2.73055 2.75301 2.77939 2.78737 2.81030 2.82225 2.83859 2.85766 2.86373 2.88517 2.88860 2.89799 2.91096 2.93855 2.94302 2.95498 2.96532 2.97341 2.99334 2.99997 3.00842 3.02885 3.04257 3.05604 3.05962 3.07609 3.09628 3.09755 3.10660 3.12337 3.12919 3.13387 3.14386 3.14911 3.15272 3.17308 3.18756 3.19985 3.21139 3.21572 3.23697 3.24794 3.25379 3.25766 3.27184 3.29107 3.30254 3.32134 3.33738 3.34863 3.35622 3.37053 3.37694 3.39620 3.40239 3.41657 3.42677 3.43736 3.45040 3.46103 3.48007 3.50266 3.51324 3.53305 3.54741 3.55505 3.55749 3.57671 3.59547 3.60675 3.61632 3.62249 3.63657 3.64504 3.66454 3.68476 3.71100 3.71840 3.72929 3.74968 3.75939 3.78280 3.79923 3.80032 3.81515 3.81836 3.82259 3.85093 3.87515 3.88832 3.89969 3.91992 3.93300 3.93938 3.94916 3.95801 3.96753 3.97758 4.01635 4.02296 4.04103 4.05272 4.05709 4.06335 4.07493 4.10447 4.11550 4.12101 4.13596 4.15082 4.15734 4.16175 4.18047 4.19832 4.20597 4.20844 4.22006 4.23490 4.24231 4.26100 4.26967 4.28188 4.30064 4.31248 4.33637 4.35188 4.37438 4.39484 4.40027 4.40882 4.42096 4.43800 4.45420 4.47830 4.51182 4.52732 4.54774 4.55436 4.56498 4.58418 4.60402 4.61742 4.63268 4.64475 4.66465 4.67408 4.70540 4.72016 4.73102 4.74318 4.75715 4.78946 4.80070 4.84239 4.86096 4.89389 4.91483 4.92725 4.93974 4.96903 4.97281 5.00689 5.00856 5.05706 5.07064 5.09207 5.12664 5.15408 5.16223 5.18079 5.19602 5.20544 5.20716 5.23366 5.24004 5.25171 5.26232 5.27954 5.32270 5.33826 5.36419 5.37060 5.39389 5.40573 5.43660 5.49714 5.51369 5.52922 5.55813 5.56352 5.58862 5.60211 5.61696 5.61897 5.65971 5.70806 5.73095 5.74090 5.76284 5.78385 5.80759 5.81504 5.83203 5.88623 5.93370 6.05699 6.15625 6.20879 6.24490 6.35729 6.40044 6.44032 6.46139 6.58912 6.60205 6.62938 6.65904 6.88047 6.88815 7.05716 7.11097 7.12244 7.13277 22.82516 23.19623 23.25463 23.30148 23.38282 23.60282 23.65758 23.78780 24.10032 44.05002 44.07944 1-A. 0.0289 1.3961 2.7591 3.0923 -86.0539 -57.8055 -63.1547 -0.8658 -1.8339 -2.2633 -17.0492 11.1992 5.8500 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2.543262 2.861135 3.369209 2.479149 3.169235 3.471862 2.125639 1.509664 0.000000 3.226182 2.600897 2.586854 3.219467 4.136852 1.534111 1.508499 3.447171 3.492443 2.935662 2.878428 0.000000 3.975098 4.206307 2.380663 3.165573 4.828347 3.592704 1.209737 2.496686 5.257241 3.596972 4.370863 2.379471 0.000000 3.527852 2.390600 3.674511 4.035938 4.281260 3.255269 4.248107 4.516197 2.527589 2.382921 1.208222 3.740326 5.441193 0.000000 3.857101 2.972056 2.883808 3.828873 4.842042 2.155556 2.089149 3.659413 3.792919 2.736717 2.717160 1.097651 2.959918 3.320255 0.000000 3.418707 2.160486 4.045897 4.156295 4.018252 1.091991 3.485065 5.095302 2.354131 3.848566 2.849693 2.138897 4.449371 3.242274 2.366920 0.000000 3.840190 3.331092 2.189760 3.442007 4.896672 3.665202 2.783575 2.581374 4.184012 1.092530 2.124350 3.039984 3.711245 2.633843 2.479529 4.102165 0.000000 2.116252 3.456539 2.246698 1.083260 2.481947 4.086948 3.094839 2.439899 4.254446 3.377553 3.906561 4.113127 3.518697 5.055913 4.789245 5.146873 4.308942 0.000000 2.606453 2.144728 3.645432 3.299918 3.007905 1.092257 2.999961 4.644747 2.564951 4.074883 3.404713 2.158324 3.759773 4.231920 3.040984 1.759376 4.614147 4.073439 0.000000 4.071968 3.518154 3.484386 4.052660 4.869167 2.164720 2.114058 4.215276 4.303496 3.991805 3.942845 1.089958 2.482069 4.734228 1.754500 2.540132 3.993625 4.821329 2.406060 0.000000 3.227519 3.207988 2.145432 2.796804 4.120844 4.170914 3.468539 2.425655 3.940713 1.094028 2.102564 4.011177 4.415754 2.713408 3.819710 4.786564 1.753685 3.494661 4.957854 5.067275 0.000000 C9H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:21C3CCC3HCC3HHCC3CO1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8224525 1.0571210 1.0174709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 1 6 6 1 1 6 6 6 8 8 1 1 1 1 1 1 1 -0.001844682 -0.000309821 -0.001682652 0.018388946 -0.004373341 -0.033237567 -0.016222103 0.011144099 0.007721180 0.004013634 0.003630751 0.002476525 -0.003168860 -0.006352751 -0.001138614 0.131568718 0.039412661 0.031926406 -0.023153169 -0.003844064 -0.012709911 0.007968199 -0.002516325 0.003324950 -0.006305202 -0.001482075 -0.001163019 -0.040393406 -0.018784153 -0.049071463 0.089137179 0.033810931 0.088460742 -0.122201945 -0.039437286 -0.025932056 0.019905242 0.011112191 -0.001368464 -0.048431831 0.016512495 -0.020390292 -0.017813548 -0.015580974 0.003248349 0.016163904 -0.005412549 0.012534955 -0.003429956 -0.020701001 -0.004433344 0.002809009 -0.006570805 0.002641993 0.011331265 0.013633784 0.012377538 -0.023658463 0.001118444 0.004366375 0.005337070 -0.005010213 -0.017951631 0.131568718 0.032782304 8 -499.060071293 PT60553.200S Thu Jan 5 14:41:52 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C H C C H H C C C O O H H H H H H H -0.225154 0.204257 0.350733 -0.328494 0.136403 -0.173824 0.038238 0.076791 0.067994 -0.123053 0.049076 -0.138298 -0.336900 -0.363670 0.107292 0.090551 0.111143 0.139587 0.089855 0.106270 0.121204 -0.00000 -19.19610 -19.19380 -10.31235 -10.31118 -10.23848 -10.23632 -10.23404 -10.23049 -10.23014 -10.22897 -10.22676 -1.07731 -1.07445 -0.89268 -0.81401 -0.78918 -0.75382 -0.67849 -0.65333 -0.59627 -0.55412 -0.52486 -0.51377 -0.50090 -0.47258 -0.46020 -0.44516 -0.44194 -0.43985 -0.43217 -0.42179 -0.38601 -0.37779 -0.36602 -0.35977 -0.35044 -0.34029 -0.28966 -0.26433 -0.24450 -0.02273 -0.01517 0.01542 0.05241 0.07320 0.07688 0.09636 0.10293 0.11304 0.12061 0.12698 0.13031 0.14428 0.16091 0.17443 0.18136 0.18747 0.19529 0.19954 0.20963 0.22241 0.22463 0.24040 0.24512 0.25910 0.26419 0.28660 0.29859 0.30491 0.31745 0.32165 0.33869 0.34288 0.35704 0.35911 0.37163 0.38236 0.38578 0.39059 0.40111 0.40731 0.41212 0.42187 0.42722 0.43155 0.43643 0.43972 0.44970 0.45082 0.45628 0.46262 0.46811 0.47087 0.47909 0.48474 0.49292 0.50064 0.50729 0.52957 0.54004 0.54974 0.55803 0.57575 0.59637 0.60052 0.62835 0.63453 0.64724 0.66360 0.68319 0.68548 0.70438 0.71752 0.72716 0.74388 0.75299 0.76506 0.79488 0.79905 0.82308 0.82585 0.83647 0.84588 0.85609 0.87607 0.88986 0.89571 0.90652 0.91408 0.93362 0.94510 0.95972 0.97267 0.98857 0.99703 1.00373 1.00901 1.02130 1.03282 1.04031 1.05555 1.06783 1.07941 1.08659 1.10198 1.11999 1.12255 1.13918 1.15444 1.16466 1.17687 1.18665 1.19853 1.20259 1.21033 1.21986 1.24433 1.25703 1.26386 1.28598 1.29114 1.30180 1.30831 1.32489 1.34202 1.34661 1.35040 1.37219 1.38423 1.39443 1.39875 1.42561 1.43217 1.44194 1.45208 1.46172 1.46756 1.47837 1.48539 1.50865 1.51302 1.52224 1.55577 1.57369 1.57527 1.58376 1.59659 1.60723 1.61452 1.63631 1.65418 1.66981 1.68747 1.69964 1.70585 1.71598 1.72481 1.76101 1.76800 1.79640 1.80245 1.82002 1.84085 1.87200 1.89314 1.90560 1.91364 1.96758 1.97641 2.01785 2.02366 2.02888 2.04584 2.07090 2.09928 2.10914 2.12220 2.15560 2.16989 2.19958 2.21499 2.24026 2.27054 2.29663 2.30860 2.34029 2.35465 2.36191 2.37419 2.41033 2.42315 2.45412 2.46181 2.47189 2.48959 2.51211 2.53116 2.54830 2.55225 2.58464 2.60503 2.62549 2.64216 2.65866 2.69387 2.70018 2.70508 2.72669 2.74049 2.76604 2.77200 2.77960 2.80371 2.82087 2.82960 2.84369 2.86734 2.87817 2.88905 2.89311 2.91565 2.93065 2.93813 2.95325 2.96231 2.97427 2.98021 3.00567 3.01205 3.02849 3.04124 3.04859 3.05332 3.07851 3.09502 3.10529 3.12056 3.12778 3.14121 3.14745 3.15490 3.16444 3.17131 3.18436 3.19251 3.20132 3.21398 3.23141 3.24041 3.24616 3.25862 3.26898 3.27787 3.28993 3.29441 3.32283 3.32907 3.34197 3.36373 3.37153 3.38201 3.39003 3.40075 3.41762 3.42327 3.43137 3.43708 3.45347 3.48999 3.49981 3.50463 3.52168 3.52899 3.53840 3.55204 3.56192 3.57788 3.59722 3.59954 3.61434 3.63256 3.65080 3.66841 3.67162 3.67559 3.70143 3.72795 3.73890 3.74569 3.75525 3.76436 3.78907 3.79191 3.80492 3.82656 3.84021 3.85273 3.85761 3.86080 3.89111 3.89384 3.91126 3.91526 3.94803 3.95601 3.97651 3.99261 4.00194 4.01001 4.02560 4.03405 4.04702 4.05764 4.06584 4.08772 4.09257 4.11243 4.11714 4.13151 4.13432 4.15373 4.16027 4.17358 4.18588 4.20397 4.21967 4.23440 4.25149 4.25650 4.28562 4.29104 4.30150 4.30491 4.32037 4.33634 4.36508 4.37728 4.39757 4.41194 4.42719 4.43951 4.45536 4.46926 4.48241 4.49542 4.52944 4.54600 4.55926 4.57408 4.58708 4.62731 4.63388 4.65105 4.65969 4.68792 4.70490 4.73681 4.75268 4.77872 4.78559 4.80856 4.83679 4.84477 4.86400 4.86714 4.87830 4.90861 4.92631 4.95415 4.96061 4.98261 5.00658 5.04354 5.05490 5.07419 5.08736 5.09934 5.12614 5.14743 5.17072 5.17649 5.19805 5.20107 5.21695 5.23186 5.26248 5.27734 5.29368 5.31399 5.33406 5.36226 5.39312 5.41544 5.42855 5.46251 5.48384 5.50486 5.51987 5.52692 5.54583 5.57878 5.61354 5.63114 5.65100 5.69093 5.71911 5.74014 5.75479 5.77573 5.78227 5.78562 5.85625 5.90320 6.18653 6.23993 6.28131 6.41066 6.44306 6.44670 6.45749 6.61926 6.63339 6.64544 6.66183 6.86409 6.88612 7.07395 7.10701 7.13763 7.15026 22.83689 23.19666 23.27335 23.27374 23.43172 23.53796 23.56862 23.61942 23.73703 44.06358 44.06813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C H C C H H C C C O O H H H H H H H -0.252684 0.221169 0.254801 -0.256035 0.136837 -0.175488 0.048174 0.076637 0.073970 -0.157366 0.042341 -0.093950 -0.319221 -0.321266 0.103840 0.096635 0.099545 0.137381 0.094345 0.084084 0.106251 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5694 -0.3786 1.6976 1.8301 -87.5581 -57.9136 -60.5357 -0.6998 -4.2096 1.1514 -18.8889 10.7555 8.1334 -0.6998 -4.2096 1.1514 -11.9942 2.3557 0.9378 3.9006 -5.1896 21.1028 2.5604 -1.8887 -2.6440 -2.9009 -1107.6447 -469.0530 -398.2239 -2.0806 -20.9328 -6.4494 4.7935 -13.2847 -5.5675 -218.1510 -230.8268 -145.4370 5.6001 7.3537 -1.8515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -499.0600713 4.305E-9 1.071E-5 -12.3233998,4.0598068,8.2635929,6.2683698,1.432411,0.0279223 C01 [X(C9H10O2)] 0.3449928 0.6318777 0.0127518 -0.000010000 0.000009057 -0.000004014 0.000015430 -0.000011567 -0.000004123 0.000003157 -0.000000012 -0.000004931 0.000003969 -0.000003801 0.000001224 -0.000001411 -0.000001464 0.000003010 -0.000009234 -0.000028692 0.000010542 -0.000002211 -0.000011886 -0.000008716 0.000002328 0.000004193 0.000002176 -0.000001815 -0.000005904 -0.000000418 -0.000007588 -0.000017496 0.000011204 -0.000011049 0.000030213 -0.000003644 0.000010709 0.000049810 0.000000287 -0.000003111 -0.000004191 0.000007141 0.000009640 -0.000019424 0.000002084 -0.000003822 -0.000005807 -0.000013385 -0.000000406 0.000004619 0.000002021 0.000002707 0.000002018 -0.000004456 -0.000001728 0.000001697 0.000002548 -0.000001686 0.000005219 -0.000002882 -0.000000249 -0.000005244 0.000008195 0.000006370 0.000008661 -0.000003862 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:21C3CCC3HCC3HHCC3CO1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-9-01 CROIX X-n ES64L-G16RevC.01 57 C1[X(C9H10O2)] RPBE1PBE def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:21C3CCC3HCC3HHCC3CO1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;; X-n Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 2 3 3 3 3 4 6 6 6 7 7 10 10 10 11 12 12 2 4 5 6 9 11 4 7 8 10 18 12 16 19 12 13 11 17 21 14 15 20 1.5031 1.3273 1.0842 1.5434 1.0894 1.5157 1.509 1.5209 1.0889 1.5274 1.0833 1.5341 1.092 1.0923 1.5085 1.2097 1.5097 1.0925 1.094 1.2082 1.0977 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 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 3 11 11 17 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 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 21 17 21 21 10 14 14 7 15 20 15 20 20 119.4577 118.6049 121.9112 110.4114 111.2574 109.9133 108.6538 108.272 108.252 105.5429 110.9 109.2752 107.2609 113.2324 110.5267 118.2725 122.463 119.2422 115.3719 108.9243 107.6948 107.8848 109.376 107.314 117.2803 120.923 121.7923 113.7347 112.3397 108.729 108.3803 106.6199 106.6488 115.5622 122.3152 122.1163 117.4624 108.8495 110.0131 105.4848 107.8076 106.6458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 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 4 7 7 7 8 8 8 2 2 2 16 16 16 19 19 19 3 3 3 13 13 13 3 3 17 17 21 21 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 3 3 3 6 6 6 6 6 6 6 6 6 7 7 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 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 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 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 21 11 17 21 11 17 21 7 15 20 7 15 20 7 15 20 6 15 20 6 15 20 2 14 2 14 2 14 -74.1594 165.1129 45.2213 104.0143 -16.7133 -136.6049 -1.6993 176.5666 -179.8105 -1.5446 76.3291 -162.2111 -46.1314 -161.4004 -39.9406 76.1391 -44.0406 77.4192 -166.5012 -39.4087 141.489 81.2712 -97.8311 -161.1114 19.7863 76.7443 -101.5789 -167.4141 14.2627 -45.3296 136.3472 -84.2128 96.5356 157.4825 -21.7691 35.2767 -143.9749 46.9758 170.5554 -71.6439 -70.3495 53.2301 171.0308 169.2844 -67.136 50.6647 -43.5443 76.15 -167.3317 -165.5633 -45.8691 70.6493 78.0144 -162.2913 -45.773 49.2288 -72.2253 174.1222 -131.5266 107.0193 -6.6332 -5.3128 173.7916 -131.0194 48.0849 114.5086 -66.3871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00230 0.00249 0.00523 0.00979 0.01343 0.01464 0.01866 0.01944 0.03168 0.03487 0.03598 0.03698 0.03926 0.03970 0.04077 0.04408 0.04520 0.04604 0.05150 0.06546 0.07088 0.07465 0.07818 0.08055 0.08997 0.09174 0.09381 0.10716 0.11011 0.11367 0.16065 0.17625 0.18082 0.19842 0.20539 0.22521 0.22904 0.25275 0.25512 0.26309 0.27096 0.28213 0.29704 0.31289 0.33012 0.33595 0.33639 0.34158 0.34214 0.34488 0.34589 0.34663 0.36002 0.36224 0.56581 0.84883 0.85604 Angle between quadratic step and forces= 69.90 degrees. 1 2 0.00034666 0.00000009 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.84042 2.50815 2.04884 2.91659 2.05867 2.86420 2.85163 2.87407 2.05777 2.88633 2.04707 2.89905 2.06356 2.06407 2.85065 2.28607 2.85285 2.06458 2.06741 2.28321 2.07426 2.05972 2.08493 2.07005 2.12775 1.92704 1.94181 1.91835 1.89637 1.88970 1.88935 1.84207 1.93557 1.90721 1.87206 1.97628 1.92905 2.06424 2.13738 2.08117 2.01362 1.90109 1.87963 1.88294 1.90897 1.87298 2.04693 2.11050 2.12568 1.98505 1.96070 1.89768 1.89159 1.86087 1.86137 2.01694 2.13480 2.13133 2.05011 1.89978 1.92009 1.84106 1.88160 1.86132 -1.29433 2.88176 0.78926 1.81539 -0.29170 -2.38421 -0.02966 3.08167 -3.13829 -0.02696 1.33219 -2.83112 -0.80514 -2.81697 -0.69709 1.32888 -0.76865 1.35122 -2.90599 -0.68781 2.46945 1.41845 -1.70748 -2.81192 0.34534 1.33944 -1.77289 -2.92193 0.24893 -0.79115 2.37971 -1.46979 1.68486 2.74859 -0.37994 0.61569 -2.51284 0.81988 2.97675 -1.25042 -1.22783 0.92904 2.98505 2.95457 -1.17174 0.88427 -0.75999 1.32907 -2.92049 -2.88962 -0.80057 1.23306 1.36161 -2.83252 -0.79889 0.85920 -1.26057 3.03900 -2.29557 1.86784 -0.11577 -0.09273 3.03324 -2.28672 0.83924 1.99855 -1.15867 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00005 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00010 -0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00003 0.00006 0.00002 0.00001 -0.00002 0.00000 -0.00021 0.00008 0.00016 0.00003 -0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00006 0.00007 -0.00008 0.00008 -0.00001 0.00000 0.00002 0.00005 -0.00008 -0.00001 0.00010 -0.00012 0.00010 -0.00014 0.00006 0.00004 -0.00001 -0.00003 0.00032 0.00000 0.00003 -0.00034 0.00004 -0.00010 -0.00011 -0.00005 -0.00022 -0.00031 -0.00025 -0.00042 -0.00010 -0.00018 0.00010 0.00002 0.00002 0.00014 0.00014 0.00000 0.00013 0.00012 -0.00001 0.00011 0.00011 0.00060 0.00070 0.00040 0.00050 0.00040 0.00050 0.00014 0.00021 0.00014 0.00022 0.00013 0.00020 0.00052 0.00069 0.00053 0.00070 0.00052 0.00069 0.00027 0.00048 0.00053 0.00026 0.00047 0.00052 0.00025 0.00045 0.00051 0.00025 0.00002 -0.00008 0.00014 -0.00009 -0.00020 0.00009 -0.00013 -0.00024 -0.00060 -0.00054 -0.00029 -0.00078 -0.00072 -0.00047 -0.00062 -0.00072 -0.00083 -0.00093 -0.00087 -0.00097 0.00002 -0.00001 -0.00000 0.00005 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00010 -0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00003 0.00006 0.00002 0.00001 -0.00002 0.00000 -0.00021 0.00008 0.00016 0.00003 -0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00006 0.00007 -0.00008 0.00008 -0.00001 0.00000 0.00002 0.00005 -0.00008 -0.00001 0.00010 -0.00012 0.00010 -0.00014 0.00006 0.00004 -0.00001 -0.00003 0.00032 0.00000 0.00003 -0.00034 0.00004 -0.00010 -0.00011 -0.00005 -0.00022 -0.00031 -0.00025 -0.00042 -0.00010 -0.00018 0.00010 0.00002 0.00002 0.00014 0.00014 0.00000 0.00013 0.00012 -0.00001 0.00011 0.00011 0.00060 0.00070 0.00040 0.00050 0.00040 0.00050 0.00014 0.00021 0.00014 0.00022 0.00013 0.00020 0.00052 0.00069 0.00053 0.00070 0.00052 0.00069 0.00027 0.00048 0.00053 0.00026 0.00047 0.00052 0.00025 0.00045 0.00051 0.00025 0.00002 -0.00008 0.00014 -0.00009 -0.00020 0.00009 -0.00013 -0.00024 -0.00060 -0.00054 -0.00029 -0.00078 -0.00072 -0.00047 -0.00062 -0.00072 -0.00083 -0.00093 -0.00087 -0.00097 2.84044 2.50815 2.04884 2.91664 2.05866 2.86414 2.85161 2.87407 2.05776 2.88634 2.04707 2.89895 2.06356 2.06408 2.85066 2.28607 2.85282 2.06456 2.06745 2.28324 2.07432 2.05974 2.08494 2.07003 2.12776 1.92683 1.94189 1.91851 1.89639 1.88963 1.88936 1.84208 1.93555 1.90720 1.87206 1.97628 1.92906 2.06428 2.13737 2.08115 2.01356 1.90116 1.87955 1.88303 1.90896 1.87298 2.04695 2.11055 2.12560 1.98504 1.96080 1.89755 1.89169 1.86073 1.86143 2.01698 2.13479 2.13130 2.05042 1.89978 1.92012 1.84072 1.88164 1.86122 -1.29443 2.88171 0.78904 1.81508 -0.29195 -2.38463 -0.02976 3.08149 -3.13818 -0.02693 1.33221 -2.83098 -0.80501 -2.81696 -0.69697 1.32900 -0.76866 1.35133 -2.90589 -0.68721 2.47015 1.41885 -1.70698 -2.81153 0.34583 1.33958 -1.77267 -2.92179 0.24915 -0.79102 2.37991 -1.46927 1.68556 2.74912 -0.37924 0.61621 -2.51214 0.82015 2.97723 -1.24989 -1.22757 0.92951 2.98557 2.95482 -1.17129 0.88477 -0.75974 1.32909 -2.92057 -2.88949 -0.80066 1.23287 1.36170 -2.83265 -0.79913 0.85860 -1.26111 3.03872 -2.29635 1.86712 -0.11624 -0.09335 3.03251 -2.28755 0.83831 1.99768 -1.15965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001831 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.228780e-08 def2TZVPP (5D, 7F) 546 A 481 A 481 731 546 40 40 625.4546834568 21 21 21 1.00e+00 60 F 0.000000 1.503085 0.000000 2.436413 2.781563 0.000000 1.327258 2.446031 1.509016 0.000000 1.084200 2.234993 3.449417 2.111502 0.000000 2.501891 1.543392 3.124566 3.126234 3.197037 0.000000 3.034160 3.064128 1.520893 2.412510 3.999436 2.600679 0.000000 3.332232 3.849929 1.088923 2.152968 4.247912 4.179113 2.117001 0.000000 2.152537 1.089402 3.839464 3.337771 2.434793 2.155093 4.131409 4.888255 0.000000 2.838133 2.559488 1.527380 2.476227 3.869780 3.228703 2.545321 2.164492 3.447149 0.000000 2.471521 1.515672 2.543262 2.861135 3.369209 2.479149 3.169235 3.471862 2.125639 1.509664 0.000000 3.226182 2.600897 2.586854 3.219467 4.136852 1.534111 1.508499 3.447171 3.492443 2.935662 2.878428 0.000000 3.975098 4.206307 2.380663 3.165573 4.828347 3.592704 1.209737 2.496686 5.257241 3.596972 4.370863 2.379471 0.000000 3.527852 2.390600 3.674511 4.035938 4.281260 3.255269 4.248107 4.516197 2.527589 2.382921 1.208222 3.740326 5.441193 0.000000 3.857101 2.972056 2.883808 3.828873 4.842042 2.155556 2.089149 3.659413 3.792919 2.736717 2.717160 1.097651 2.959918 3.320255 0.000000 3.418707 2.160486 4.045897 4.156295 4.018252 1.091991 3.485065 5.095302 2.354131 3.848566 2.849693 2.138897 4.449371 3.242274 2.366920 0.000000 3.840190 3.331092 2.189760 3.442007 4.896672 3.665202 2.783575 2.581374 4.184012 1.092530 2.124350 3.039984 3.711245 2.633843 2.479529 4.102165 0.000000 2.116252 3.456539 2.246698 1.083260 2.481947 4.086948 3.094839 2.439899 4.254446 3.377553 3.906561 4.113127 3.518697 5.055913 4.789245 5.146873 4.308942 0.000000 2.606453 2.144728 3.645432 3.299918 3.007905 1.092257 2.999961 4.644747 2.564951 4.074883 3.404713 2.158324 3.759773 4.231920 3.040984 1.759376 4.614147 4.073439 0.000000 4.071968 3.518154 3.484386 4.052660 4.869167 2.164720 2.114058 4.215276 4.303496 3.991805 3.942845 1.089958 2.482069 4.734228 1.754500 2.540132 3.993625 4.821329 2.406060 0.000000 3.227519 3.207988 2.145432 2.796804 4.120844 4.170914 3.468539 2.425655 3.940713 1.094028 2.102564 4.011177 4.415754 2.713408 3.819710 4.786564 1.753685 3.494661 4.957854 5.067275 0.000000 C9H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:1,4,6,12,10,2,3,7,11,13,14/CRV:1.3,2.3,8.3,9.3,10.1,11.1/rA:21C3CCC3HCC3HHCC3CO1O1HHHHHHH/rB:s1;;s1s3;s1;s2;s3;s3;s2;s3;s2s10;s6s7;s7;s11;s12;s6;s10;s4;s6;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8224525 1.0571210 1.0174709 1 -499.060071293 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.67D-14 1.52D-09 XBig12= 8.83D+01 2.64D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.67D-14 1.52D-09 XBig12= 1.71D+01 5.87D-01. 63 vectors produced by pass 2 Test12= 2.67D-14 1.52D-09 XBig12= 1.88D-01 4.73D-02. 63 vectors produced by pass 3 Test12= 2.67D-14 1.52D-09 XBig12= 8.67D-04 4.65D-03. 63 vectors produced by pass 4 Test12= 2.67D-14 1.52D-09 XBig12= 2.81D-06 2.42D-04. 62 vectors produced by pass 5 Test12= 2.67D-14 1.52D-09 XBig12= 6.53D-09 7.16D-06. 30 vectors produced by pass 6 Test12= 2.67D-14 1.52D-09 XBig12= 1.33D-11 3.09D-07. 3 vectors produced by pass 7 Test12= 2.67D-14 1.52D-09 XBig12= 2.62D-14 1.46D-08. 1 vectors produced by pass 8 Test12= 2.67D-14 1.52D-09 XBig12= 1.89D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 411 with 66 vectors. Isotropic polarizability for W= 0.000000 129.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT13821S Thu Jan 5 15:03:29 2023 -19.19610 -19.19380 -10.31235 -10.31118 -10.23848 -10.23632 -10.23404 -10.23049 -10.23014 -10.22897 -10.22676 -1.07731 -1.07445 -0.89268 -0.81401 -0.78918 -0.75382 -0.67849 -0.65333 -0.59627 -0.55412 -0.52486 -0.51377 -0.50090 -0.47258 -0.46020 -0.44516 -0.44194 -0.43985 -0.43217 -0.42179 -0.38601 -0.37779 -0.36602 -0.35977 -0.35044 -0.34029 -0.28966 -0.26433 -0.24450 -0.02273 -0.01517 0.01542 0.05241 0.07320 0.07688 0.09636 0.10293 0.11304 0.12061 0.12698 0.13031 0.14428 0.16091 0.17443 0.18136 0.18747 0.19529 0.19954 0.20963 0.22241 0.22463 0.24040 0.24512 0.25910 0.26419 0.28660 0.29859 0.30491 0.31745 0.32165 0.33869 0.34288 0.35704 0.35911 0.37163 0.38236 0.38578 0.39059 0.40111 0.40731 0.41212 0.42187 0.42722 0.43155 0.43643 0.43972 0.44970 0.45082 0.45628 0.46262 0.46811 0.47087 0.47909 0.48474 0.49292 0.50064 0.50729 0.52957 0.54004 0.54974 0.55803 0.57575 0.59637 0.60052 0.62835 0.63453 0.64724 0.66360 0.68319 0.68548 0.70438 0.71752 0.72716 0.74388 0.75299 0.76506 0.79488 0.79905 0.82308 0.82585 0.83647 0.84588 0.85609 0.87607 0.88986 0.89571 0.90652 0.91408 0.93362 0.94510 0.95972 0.97267 0.98857 0.99703 1.00373 1.00901 1.02130 1.03282 1.04031 1.05555 1.06783 1.07941 1.08659 1.10198 1.11999 1.12255 1.13918 1.15444 1.16466 1.17687 1.18665 1.19853 1.20259 1.21033 1.21986 1.24433 1.25703 1.26386 1.28598 1.29114 1.30180 1.30831 1.32489 1.34202 1.34661 1.35040 1.37219 1.38423 1.39443 1.39875 1.42561 1.43217 1.44194 1.45208 1.46172 1.46756 1.47837 1.48539 1.50865 1.51302 1.52224 1.55577 1.57369 1.57527 1.58376 1.59659 1.60723 1.61452 1.63631 1.65418 1.66981 1.68747 1.69964 1.70585 1.71598 1.72481 1.76101 1.76800 1.79640 1.80245 1.82002 1.84085 1.87200 1.89314 1.90560 1.91364 1.96758 1.97641 2.01785 2.02366 2.02888 2.04584 2.07090 2.09928 2.10914 2.12220 2.15560 2.16989 2.19958 2.21499 2.24026 2.27054 2.29663 2.30860 2.34029 2.35465 2.36191 2.37419 2.41033 2.42315 2.45412 2.46181 2.47189 2.48959 2.51211 2.53116 2.54830 2.55225 2.58464 2.60503 2.62549 2.64216 2.65866 2.69387 2.70018 2.70508 2.72669 2.74049 2.76604 2.77200 2.77960 2.80371 2.82087 2.82960 2.84369 2.86734 2.87817 2.88905 2.89311 2.91565 2.93065 2.93813 2.95325 2.96231 2.97427 2.98021 3.00567 3.01205 3.02849 3.04124 3.04859 3.05332 3.07851 3.09502 3.10529 3.12056 3.12778 3.14121 3.14745 3.15490 3.16444 3.17131 3.18436 3.19251 3.20132 3.21398 3.23141 3.24041 3.24616 3.25862 3.26898 3.27787 3.28993 3.29441 3.32283 3.32907 3.34197 3.36373 3.37153 3.38201 3.39003 3.40075 3.41762 3.42327 3.43137 3.43708 3.45347 3.48999 3.49981 3.50463 3.52168 3.52899 3.53840 3.55204 3.56192 3.57788 3.59722 3.59954 3.61434 3.63256 3.65080 3.66841 3.67162 3.67559 3.70143 3.72795 3.73890 3.74569 3.75525 3.76436 3.78907 3.79191 3.80492 3.82656 3.84021 3.85273 3.85761 3.86080 3.89111 3.89384 3.91126 3.91526 3.94803 3.95601 3.97651 3.99261 4.00194 4.01001 4.02560 4.03405 4.04702 4.05764 4.06584 4.08772 4.09257 4.11243 4.11714 4.13151 4.13432 4.15373 4.16027 4.17358 4.18588 4.20397 4.21967 4.23440 4.25149 4.25650 4.28562 4.29104 4.30150 4.30491 4.32037 4.33634 4.36508 4.37728 4.39757 4.41194 4.42719 4.43951 4.45536 4.46926 4.48241 4.49542 4.52944 4.54600 4.55926 4.57408 4.58708 4.62731 4.63388 4.65105 4.65969 4.68792 4.70490 4.73681 4.75268 4.77872 4.78559 4.80856 4.83679 4.84477 4.86400 4.86714 4.87830 4.90861 4.92631 4.95415 4.96061 4.98261 5.00658 5.04354 5.05490 5.07419 5.08736 5.09934 5.12614 5.14743 5.17072 5.17649 5.19805 5.20107 5.21695 5.23186 5.26248 5.27734 5.29368 5.31399 5.33406 5.36226 5.39312 5.41544 5.42855 5.46251 5.48384 5.50486 5.51987 5.52692 5.54583 5.57878 5.61354 5.63114 5.65100 5.69093 5.71911 5.74014 5.75479 5.77573 5.78227 5.78562 5.85625 5.90320 6.18653 6.23993 6.28131 6.41066 6.44306 6.44670 6.45749 6.61926 6.63339 6.64544 6.66183 6.86409 6.88612 7.07395 7.10701 7.13763 7.15026 22.83689 23.19666 23.27335 23.27374 23.43172 23.53796 23.56862 23.61942 23.73703 44.06358 44.06813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C H C C H H C C C O O H H H H H H H -0.252685 0.221168 0.254801 -0.256034 0.136838 -0.175487 0.048175 0.076637 0.073970 -0.157366 0.042341 -0.093950 -0.319221 -0.321267 0.103840 0.096635 0.099545 0.137381 0.094345 0.084084 0.106251 -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 -0.115848 0.295138 0.331438 -0.118653 0.015492 0.048175 0.048430 0.042341 0.093974 -0.319221 -0.321267 0.00000 140.125 -9.584 126.081 -5.482 2.917 122.277 163.071 -13.080 134.187 -4.974 2.846 134.233 -4.5229 0.0004 0.0005 0.0011 5.8690 20.1498 81.7432 106.8347 184.4734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.4150 106.7524 184.4614 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