Gaussian 16 GINC-A6 YUMCAO Title Card Required ES64L-G16RevC.01 17-Apr-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 58 58 294 (5D, 7F) def2SVP 84 84 C1[X(C13H14O3)] C1[X(C13H14O3)] RB3LYP def2SVP FOpt # opt=gdiis freq b3lyp def2svp em=gd3bj 204.13729999999993 0 1 AuxInfo=1/0/N:2;3;4;9;12;15;16;20;21;22;23;25;27;1;17;19;5;6;7;8;10;11;13;14;18;24;26;28;29;30/rA:30nO0C0C0C0H0H0H0H0C0H0H0C0H0H0C0C0O0H0O0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3696,1.6346,-.8367;-2.6413,.6086,-.2527;-2.2791,.3342,1.1932;-3.3909,-.5307,-.9297;-2.9302,-.6811,-1.9191;-3.2338,.3564,1.7494;-1.653,1.1433,1.5892;-4.4307,-.2062,-1.1111;-1.609,-1.0483,1.3665;-1.8223,-1.4383,2.3818;-.5171,-.9453,1.2639;-3.3246,-1.8084,-.0908;-3.5735,-2.6923,-.6957;-4.052,-1.7724,.7459;.2851,1.9955,-.1927;.6256,.8405,-.7537;.0668,2.9905,.3663;-.0532,.4249,-1.4975;-2.0086,-1.9908,.3851;1.8768,.1575,-.4019;2.7994,.7186,.5043;2.1776,-1.0937,-.9704;3.9819,.056,.8216;2.5922,1.6907,.9599;3.3663,-1.7527,-.6509;1.4695,-1.55,-1.6665;4.2764,-1.1837,.2436;4.6831,.5134,1.524;3.5815,-2.7226,-1.1067;5.2062,-1.7011,.49; g16 Output=6_ts2_frag.log mem=64GB nprocshared=32 # opt=gdiis freq b3lyp def2svp em=gd3bj 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=11,26=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 Title Card Required Add virtual bond connecting atoms C15 and O1 Dist= 5.21D+00. Add virtual bond connecting atoms C15 and H7 Dist= 5.23D+00. Add virtual bond connecting atoms O17 and H7 Dist= 5.30D+00. Add virtual bond connecting atoms H18 and O1 Dist= 5.09D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 4 4 7 7 9 9 9 12 12 12 15 15 16 16 20 20 21 21 22 22 23 23 25 25 27 2 15 18 3 4 6 7 9 5 8 12 15 17 10 11 19 13 14 19 16 17 18 20 21 22 23 24 25 26 27 28 27 29 30 1.2115 2.7554 2.6955 1.5156 1.5226 1.1051 1.0971 1.5461 1.1017 1.1043 1.5299 2.7671 2.8045 1.1083 1.1015 1.4182 1.0996 1.1092 1.4112 1.3284 1.1619 1.0893 1.4682 1.4098 1.4069 1.3921 1.0934 1.3962 1.0927 1.3991 1.0929 1.3972 1.093 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 15 1 1 3 2 2 2 6 6 7 2 2 2 5 5 8 3 3 3 3 3 10 10 11 4 4 4 13 13 14 1 1 1 7 15 15 18 1 9 16 16 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 16 16 16 18 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 15 18 18 3 4 4 6 7 9 7 9 9 5 8 12 8 12 12 15 17 10 11 19 11 19 19 13 14 19 14 19 19 7 16 17 16 18 20 20 16 12 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 102.3746 86.0332 44.6141 124.0361 121.9904 113.9735 105.6687 110.3141 111.8698 107.2482 109.6326 111.8173 107.1937 108.4665 111.0878 106.6364 111.1173 112.105 113.2299 132.7166 109.5064 109.6086 113.2338 107.9993 110.2365 106.0832 111.0941 110.9827 109.4664 107.0117 107.0192 111.1802 55.6269 91.9696 92.5016 100.5875 117.4097 121.4454 121.139 101.3544 114.2225 121.7756 119.9426 118.2813 120.8596 119.8462 119.292 120.6211 119.353 120.0259 120.4264 119.4859 120.0871 120.588 119.4053 120.0067 119.2209 120.3832 120.3958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 16 16 15 15 17 17 1 1 -1 -2 184.4712 estimate D2E/DX2|estimate D2E/DX2 177.2935 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 15 15 18 18 2 2 2 18 18 18 2 15 1 1 1 4 4 4 1 1 1 3 3 3 2 2 6 6 9 9 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 8 8 8 3 3 3 10 11 4 13 14 1 1 7 7 15 20 15 15 18 18 16 16 22 22 16 16 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 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 4 4 4 4 4 4 4 4 4 7 7 9 9 9 12 12 12 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 2 15 15 15 15 15 15 18 18 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 19 19 19 19 19 19 16 16 16 16 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 3 4 3 4 7 16 17 7 16 17 16 16 6 7 9 6 7 9 5 8 12 5 8 12 15 17 15 17 15 17 10 11 19 10 11 19 10 11 19 13 14 19 13 14 19 13 14 19 1 16 12 12 12 9 9 9 18 20 18 20 1 1 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 47.2488 -132.7862 89.0254 -91.0096 -41.1189 60.3723 -116.9211 -112.2614 -10.7702 171.9363 -98.6629 13.4324 109.6417 -5.9667 -131.1095 -70.3259 174.0657 48.9229 45.5172 -69.2728 167.0862 -134.5145 110.6955 -12.9455 -42.0787 -25.047 -156.6913 -139.6596 83.0941 100.1258 -151.2945 90.398 -27.83 -34.4119 -152.7194 89.0526 84.3981 -33.9095 -152.1374 -162.0281 79.0384 -44.0534 -42.782 -161.7154 75.1927 76.4352 -42.4982 -165.5901 47.9361 -37.1593 -30.8503 92.2119 -151.1061 69.5736 -169.9358 -53.4012 21.4582 -159.411 76.8286 -104.0407 -22.4074 158.459 -2.6062 177.1327 176.4922 -3.7689 -179.8286 -0.3623 0.4283 179.8946 179.6882 -0.4265 -0.5639 179.3214 0.0192 179.7627 -179.45 0.2935 0.2555 -179.7995 -179.629 0.3159 -0.3375 179.7606 179.9206 0.0187 0.2012 -179.8969 -179.7434 0.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 310 A 294 A 498 310 1039.2040121072 30 1.00e+00 60 F Berny optimization. local minimum Step number 42 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00125 0.00212 0.00221 0.00289 0.00608 0.00952 0.01154 0.01406 0.01861 0.01979 0.02070 0.02098 0.02114 0.02120 0.02133 0.02149 0.02162 0.02289 0.02536 0.02797 0.03220 0.03439 0.03804 0.04536 0.04819 0.04989 0.05186 0.05439 0.05822 0.06225 0.06566 0.08885 0.09266 0.09975 0.11020 0.11501 0.11920 0.12054 0.13910 0.15725 0.15972 0.15998 0.16007 0.16042 0.16131 0.16806 0.16969 0.19777 0.21781 0.22012 0.22444 0.23820 0.25045 0.26590 0.27681 0.28655 0.29347 0.32225 0.32758 0.32795 0.32857 0.33168 0.33272 0.33495 0.33731 0.34167 0.34433 0.34473 0.34486 0.34561 0.34605 0.37098 0.39980 0.40954 0.41603 0.42235 0.44545 0.45231 0.45418 0.46734 0.60798 0.94475 1.16227 1 2 0.00051703 0.00000018 0.00000550 0.00000550 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.28471 5.91888 5.74915 2.86839 2.88300 2.08831 2.07448 2.92687 2.08004 2.08775 2.89763 7.24710 8.10091 2.09124 2.07485 2.68305 2.07728 2.09430 2.67377 2.50725 2.19618 2.06243 2.77476 2.66270 2.66220 2.63354 2.06693 2.63774 2.06402 2.64425 2.06538 2.64064 2.06564 2.06411 1.76533 1.14471 0.67991 2.15673 2.13338 1.99307 1.85432 1.90522 1.94816 1.88087 1.91997 1.95158 1.87383 1.88832 1.93616 1.86221 1.95392 1.94573 1.64269 1.81413 1.92242 1.92608 1.96650 1.88548 1.91584 1.84451 1.94266 1.94114 1.91068 1.87265 1.87090 1.92434 0.72259 1.61930 1.53988 1.31954 2.03417 2.17640 2.07249 1.80277 1.97162 2.14150 2.07564 2.06602 2.10702 2.09110 2.08506 2.10444 2.07879 2.09990 2.10343 2.08467 2.09509 2.10510 2.08348 2.09461 2.08037 2.10042 2.10240 3.15918 3.13849 1.36755 -1.77214 1.65194 -1.48775 -0.95491 0.16980 -2.96869 -1.37337 -0.24866 2.89603 -2.37630 0.31210 1.92234 -0.10150 -2.26783 -1.22102 3.03833 0.87200 0.62427 -1.37954 2.76425 -2.51559 1.76379 -0.37560 -0.82371 -0.61902 -2.83049 -2.62580 1.34060 1.54529 -2.47660 1.72626 -0.33095 -0.42268 -2.50301 1.72296 1.66657 -0.41376 -2.47097 -2.70434 1.49167 -0.63918 -0.61150 -2.69867 1.45367 1.47311 -0.61406 -2.74491 1.07906 -0.86732 -0.72222 1.42710 -2.82687 1.26084 -2.91304 -0.88004 0.50313 -2.62157 1.16673 -1.95797 -0.53457 2.59118 -0.04634 3.08725 3.11249 -0.03711 3.13383 -0.01016 0.00020 3.13940 -3.13417 -0.00379 -0.00023 3.13015 0.00027 3.14043 -3.13893 0.00123 -0.00020 3.14145 -3.13045 0.01120 -0.00071 3.14051 -3.14086 0.00036 0.00067 -3.14054 -3.14098 0.00099 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-3.14054 -3.14099 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001636 0.000517 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.463421e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 4 4 7 7 9 9 9 12 12 12 15 15 16 16 20 20 21 21 22 22 23 23 25 25 27 2 15 18 3 4 6 7 9 5 8 12 15 17 10 11 19 13 14 19 16 17 18 20 21 22 23 24 25 26 27 28 27 29 30 1.209 3.1321 3.0423 1.5179 1.5256 1.1051 1.0978 1.5488 1.1007 1.1048 1.5334 3.835 4.2868 1.1066 1.098 1.4198 1.0993 1.1083 1.4149 1.3268 1.1622 1.0914 1.4683 1.409 1.4088 1.3936 1.0938 1.3958 1.0922 1.3993 1.093 1.3974 1.0931 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 15 1 1 3 2 2 2 6 6 7 2 2 2 5 5 8 3 3 3 3 3 10 10 11 4 4 4 13 13 14 1 1 1 7 15 15 18 1 9 16 16 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 16 16 16 18 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 15 18 18 3 4 4 6 7 9 7 9 9 5 8 12 8 12 12 15 17 10 11 19 11 19 19 13 14 19 14 19 19 7 16 17 16 18 20 20 16 12 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 101.1462 65.5872 38.9557 123.5717 122.2338 114.1944 106.2445 109.1608 111.6213 107.7662 110.0063 111.8175 107.3623 108.1927 110.934 106.6965 111.9513 111.4824 94.1193 103.9422 110.1465 110.3565 112.6721 108.0301 109.7694 105.6829 111.3061 111.2189 109.4741 107.2949 107.1949 110.2567 41.4015 92.7791 88.2286 75.6041 116.5495 124.6986 118.745 103.2914 112.9655 122.6991 118.9252 118.3742 120.7233 119.8112 119.4653 120.5753 119.1062 120.3154 120.5176 119.4426 120.0397 120.6131 119.3747 120.0123 119.1965 120.345 120.4585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 16 15 17 1 -1 181.0077 -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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 15 15 18 18 2 2 2 18 18 18 2 15 1 1 1 4 4 4 1 1 1 3 3 3 2 2 6 6 9 9 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 8 8 8 3 3 3 10 11 4 13 14 1 1 7 7 15 20 15 15 18 18 16 16 22 22 16 16 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 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 4 4 4 4 4 4 4 4 4 7 7 9 9 9 12 12 12 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 2 15 15 15 15 15 15 18 18 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 19 19 19 19 19 19 16 16 16 16 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 4 3 4 7 16 17 7 16 17 16 16 6 7 9 6 7 9 5 8 12 5 8 12 15 17 15 17 15 17 10 11 19 10 11 19 10 11 19 13 14 19 13 14 19 13 14 19 1 16 12 12 12 9 9 9 18 20 18 20 1 1 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 78.3549 -101.5361 94.6491 -85.2419 -54.7123 9.7288 -170.0937 -78.6884 -14.2473 165.9302 -136.1518 17.8822 110.1417 -5.8157 -129.9372 -69.9593 174.0833 49.9618 35.768 -79.0419 158.3801 -144.1326 101.0576 -21.5204 -47.195 -35.467 -162.1754 -150.4473 76.8108 88.5388 -141.8986 98.9072 -18.9623 -24.2178 -143.412 98.7185 95.4875 -23.7067 -141.5762 -154.9474 85.4667 -36.6222 -35.0363 -154.6222 83.2889 84.403 -35.1829 -157.2718 61.8258 -49.6939 -41.38 81.7668 -161.9676 72.2406 -166.9051 -50.4228 28.8275 -150.2048 66.8488 -112.1835 -30.6286 148.4639 -2.6549 176.8864 178.3325 -2.1262 179.5551 -0.5821 0.0114 179.8742 -179.5748 -0.2169 -0.0134 179.3444 0.0157 179.9336 -179.8476 0.0703 -0.0115 179.9918 -179.3616 0.6417 -0.0404 179.9379 -179.9579 0.0204 0.0384 -179.9399 -179.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 204.13729999999993 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-0.000003454 0.000003100 -0.000252794 -0.000196130 -0.000037866 -0.000000845 0.000017085 0.000010962 -0.000038907 -0.000559833 -0.000051958 0.000021126 -0.000019384 0.000003757 -0.000025903 0.000015709 0.000005917 -0.000010683 -0.000023709 -0.000002429 0.001143004 0.000330212 8 -728.963114328 PT10903.100S 2026-04-17T06:09:15.000 Mulliken charges: 1 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 O C C C H H H H C H H C H H C C O H O C C C C H C H C H H H -0.211742 -0.032796 -0.005834 0.033802 0.029190 0.032291 0.033321 0.036517 0.238747 -0.000156 0.036068 0.215602 0.018015 -0.010643 0.184896 -0.199405 -0.042479 0.043100 -0.396559 0.102608 -0.032497 -0.033732 0.028575 -0.023171 0.027516 -0.027430 0.012905 -0.019121 -0.017709 -0.019877 -0.00000 -19.20293 -19.15709 -19.13411 -10.31036 -10.28657 -10.25650 -10.25293 -10.20775 -10.20759 -10.20706 -10.19724 -10.18815 -10.18704 -10.18647 -10.18319 -10.18248 -1.10672 -1.05246 -1.04025 -0.85039 -0.79247 -0.79023 -0.78082 -0.73443 -0.71611 -0.66822 -0.63031 -0.60562 -0.59449 -0.53677 -0.53238 -0.51646 -0.51136 -0.50801 -0.49519 -0.48985 -0.46665 -0.45459 -0.44569 -0.44230 -0.44212 -0.43324 -0.42901 -0.41733 -0.41536 -0.40907 -0.40217 -0.37520 -0.37325 -0.36366 -0.35114 -0.34125 -0.32537 -0.29035 -0.28179 -0.25819 -0.25282 -0.20697 -0.04259 -0.02889 -0.01601 -0.00511 0.03798 0.06598 0.06988 0.07903 0.08220 0.08863 0.09765 0.10223 0.10446 0.11972 0.12508 0.13034 0.14701 0.15556 0.15822 0.16873 0.17710 0.18561 0.19011 0.21670 0.22632 0.25016 0.26958 0.27976 0.29256 0.31349 0.31707 0.32373 0.33084 0.35467 0.37739 0.39789 0.40956 0.41902 0.42214 0.44106 0.44761 0.45669 0.45966 0.46683 0.48127 0.48616 0.48825 0.49815 0.50518 0.51253 0.51505 0.52840 0.53318 0.54992 0.55923 0.56537 0.57745 0.58909 0.59397 0.60164 0.61239 0.61659 0.62263 0.62974 0.63915 0.64013 0.65042 0.65114 0.65480 0.66114 0.66738 0.66866 0.67457 0.68322 0.68669 0.69860 0.70119 0.71016 0.72205 0.73828 0.74320 0.75229 0.76456 0.76936 0.79040 0.80206 0.81780 0.83965 0.85583 0.86688 0.89185 0.91172 0.94637 0.95615 0.97156 1.01314 1.02905 1.03973 1.06687 1.07671 1.08243 1.09680 1.12080 1.14191 1.17732 1.19689 1.23750 1.24128 1.25186 1.25679 1.25923 1.26882 1.28762 1.29069 1.30530 1.30896 1.31546 1.32349 1.34612 1.37058 1.41853 1.45650 1.47005 1.51664 1.53424 1.54938 1.58230 1.59287 1.59635 1.62010 1.63307 1.64700 1.66287 1.67306 1.68462 1.69980 1.71163 1.72002 1.72907 1.73251 1.73964 1.75074 1.75685 1.76172 1.76909 1.77509 1.77872 1.79744 1.80066 1.81043 1.82630 1.83376 1.84006 1.85109 1.85168 1.86217 1.88039 1.89924 1.90663 1.93253 1.93438 1.95156 1.95298 1.97351 1.98781 1.99396 2.00370 2.03064 2.04283 2.09368 2.10063 2.10595 2.12007 2.12853 2.14803 2.15542 2.16839 2.19142 2.20254 2.23819 2.24943 2.26709 2.28383 2.31428 2.31559 2.33796 2.35329 2.35789 2.36870 2.39578 2.40970 2.42538 2.44130 2.47914 2.54575 2.56501 2.57828 2.57954 2.60922 2.62578 2.63286 2.63437 2.65154 2.65490 2.67959 2.69821 2.71995 2.72670 2.73088 2.75390 2.78947 2.80800 2.82126 2.86670 2.88310 2.89235 2.91531 2.93541 2.95566 2.97572 3.00653 3.05445 3.07113 3.07841 3.10496 3.15320 3.17451 3.28150 3.29507 3.30339 3.37248 3.45198 3.48877 3.62659 3.64500 3.75344 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 22 23 24 25 26 27 28 29 30 O C C C H H H H C H H C H H C C O H O C C C C H C H C H H H -0.188175 -0.054063 0.020429 0.026360 0.032594 0.030772 0.027925 0.038897 0.218497 0.003141 0.043806 0.214973 0.023670 -0.006447 0.190816 -0.225912 -0.028799 0.043154 -0.395901 0.103927 -0.036630 -0.048960 0.027867 -0.025710 0.026559 -0.012482 0.012048 -0.020039 -0.020842 -0.021474 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9807 -3.4425 0.6288 4.0211 -83.9447 -100.9765 -92.4201 10.0637 2.4467 -0.2850 8.5024 -8.5294 0.0270 10.0637 2.4467 -0.2850 -38.6756 -25.5203 1.6170 11.3396 -25.3371 7.6392 -26.7139 1.5005 -0.6448 3.9529 -3617.3186 -1454.4173 -381.5046 74.2066 68.0603 24.9219 6.9159 3.3636 5.4330 -857.6503 -720.8703 -285.6076 8.1466 6.0740 11.2098 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -728.9631143 6.034E-9 3.277E-6 7.045552,-7.081304,0.035752,6.9088859,1.1220955,0.7328554 C01 [X(C13H14O3)] -0.8607251 -1.2696558 0.3872208 -0.000000363 0.000003639 -0.000003521 -0.000002163 -0.000002540 -0.000003945 -0.000006090 -0.000009617 0.000005156 0.000001208 0.000000320 -0.000001743 0.000000878 0.000000371 -0.000000190 0.000000509 0.000000330 0.000000566 0.000007613 0.000007235 0.000006504 0.000000581 0.000000366 -0.000001241 -0.000001725 0.000000385 -0.000000087 -0.000000535 -0.000000423 -0.000001038 -0.000001664 -0.000000920 0.000000818 -0.000008010 0.000002164 -0.000003777 0.000000174 0.000000783 -0.000000588 0.000000969 0.000000084 -0.000000129 -0.000004991 0.000009359 0.000005902 0.000010931 -0.000011310 -0.000003913 0.000000219 0.000005841 -0.000000921 -0.000003741 -0.000003074 0.000000631 0.000002939 0.000000616 0.000000258 0.000000254 0.000000262 0.000000875 -0.000000769 0.000000321 0.000000545 0.000000632 -0.000002823 -0.000002404 0.000000167 -0.000000875 0.000000950 0.000000396 -0.000000295 0.000000545 0.000000168 0.000000791 0.000000529 0.000001948 0.000000567 -0.000000445 0.000000490 -0.000000170 0.000000130 0.000000126 -0.000000575 0.000000600 -0.000000124 -0.000000326 -0.000000360 -0.000000026 -0.000000485 0.000000290 204.13729999999993 AuxInfo=1/0/N:2;3;4;9;12;15;16;20;21;22;23;25;27;1;17;19;5;6;7;8;10;11;13;14;18;24;26;28;29;30/rA:30nO0C0C0C0H0H0H0H0C0H0H0C0H0H0C0C0O0H0O0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7005,1.8965,-.0934;-2.7961,.7101,.1185;-2.4141,.0592,1.4355;-3.3157,-.2652,-.9333;-2.9585,.0872,-1.913;-3.36,-.2649,1.9061;-1.9553,.812,2.0897;-4.4181,-.1955,-.9536;-1.4839,-1.1604,1.2207;-1.7405,-1.9659,1.935;-.4369,-.8768,1.3901;-2.8488,-1.6946,-.6332;-2.8171,-2.3046,-1.5472;-3.5341,-2.1997,.0764;.3714,2.1683,-.6405;.546,.8537,-.6814;.2391,3.3223,-.6047;-.307,.2583,-1.0116;-1.5359,-1.6613,-.1068;1.7836,.1625,-.2984;2.9451,.8497,.1069;1.8142,-1.2456,-.3262;4.095,.1515,.4708;2.948,1.9431,.1352;2.9697,-1.9381,.0396;.9172,-1.7907,-.6281;4.1166,-1.2473,.4396;4.9845,.7057,.7808;2.9717,-3.0308,.0109;5.0198,-1.7917,.7244; Gaussian 16 GINC-A6 YUMCAO Title Card Required ES64L-G16RevC.01 84 C1[X(C13H14O3)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:2;3;4;9;12;15;16;20;21;22;23;25;27;1;17;19;5;6;7;8;10;11;13;14;18;24;26;28;29;30/rA:30nO0C0C0C0H0H0H0H0C0H0H0C0H0H0C0C0O0H0O0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7005,1.8965,-.0934;-2.7961,.7101,.1185;-2.4141,.0592,1.4355;-3.3157,-.2652,-.9333;-2.9585,.0872,-1.913;-3.36,-.2649,1.9061;-1.9553,.812,2.0897;-4.4181,-.1955,-.9536;-1.4839,-1.1604,1.2207;-1.7405,-1.9659,1.935;-.4369,-.8768,1.3901;-2.8488,-1.6946,-.6332;-2.8171,-2.3046,-1.5472;-3.5341,-2.1997,.0764;.3714,2.1683,-.6405;.546,.8537,-.6814;.2391,3.3223,-.6047;-.307,.2583,-1.0116;-1.5359,-1.6613,-.1068;1.7836,.1625,-.2984;2.9451,.8497,.1069;1.8142,-1.2456,-.3262;4.095,.1515,.4708;2.948,1.9431,.1352;2.9697,-1.9381,.0396;.9172,-1.7907,-.6281;4.1166,-1.2473,.4396;4.9845,.7057,.7808;2.9717,-3.0308,.0109;5.0198,-1.7917,.7244; Title Card Required 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 4 4 7 7 9 9 9 12 12 12 15 15 16 16 20 20 21 21 22 22 23 23 25 25 27 2 15 18 3 4 6 7 9 5 8 12 15 17 10 11 19 13 14 19 16 17 18 20 21 22 23 24 25 26 27 28 27 29 30 1.209 3.1321 3.0423 1.5179 1.5256 1.1051 1.0978 1.5488 1.1007 1.1048 1.5334 3.835 4.2868 1.1066 1.098 1.4198 1.0993 1.1083 1.4149 1.3268 1.1622 1.0914 1.4683 1.409 1.4088 1.3936 1.0938 1.3958 1.0922 1.3993 1.093 1.3974 1.0931 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 15 1 1 3 2 2 2 6 6 7 2 2 2 5 5 8 3 3 3 3 3 10 10 11 4 4 4 13 13 14 1 1 1 7 15 15 18 1 9 16 16 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 16 16 16 18 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 15 18 18 3 4 4 6 7 9 7 9 9 5 8 12 8 12 12 15 17 10 11 19 11 19 19 13 14 19 14 19 19 7 16 17 16 18 20 20 16 12 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 101.1462 65.5872 38.9557 123.5717 122.2338 114.1944 106.2445 109.1608 111.6213 107.7662 110.0063 111.8175 107.3623 108.1927 110.934 106.6965 111.9513 111.4824 94.1193 103.9422 110.1465 110.3565 112.6721 108.0301 109.7694 105.6829 111.3061 111.2189 109.4741 107.2949 107.1949 110.2567 41.4015 92.7791 88.2286 75.6041 116.5495 124.6986 118.745 103.2914 112.9655 122.6991 118.9252 118.3742 120.7233 119.8112 119.4653 120.5753 119.1062 120.3154 120.5176 119.4426 120.0397 120.6131 119.3747 120.0123 119.1965 120.345 120.4585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A60 A61 16 16 15 15 17 17 1 1 -1 -2 181.0077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8225 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 15 15 18 18 2 2 2 18 18 18 2 15 1 1 1 4 4 4 1 1 1 3 3 3 2 2 6 6 9 9 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 8 8 8 3 3 3 10 11 4 13 14 1 1 7 7 15 20 15 15 18 18 16 16 22 22 16 16 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 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 4 4 4 4 4 4 4 4 4 7 7 9 9 9 12 12 12 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 2 15 15 15 15 15 15 18 18 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 19 19 19 19 19 19 16 16 16 16 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 3 4 3 4 7 16 17 7 16 17 16 16 6 7 9 6 7 9 5 8 12 5 8 12 15 17 15 17 15 17 10 11 19 10 11 19 10 11 19 13 14 19 13 14 19 13 14 19 1 16 12 12 12 9 9 9 18 20 18 20 1 1 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 78.3549 -101.5361 94.6491 -85.2419 -54.7123 9.7288 -170.0937 -78.6884 -14.2473 165.9302 -136.1518 17.8822 110.1417 -5.8157 -129.9372 -69.9593 174.0833 49.9618 35.768 -79.0419 158.3801 -144.1326 101.0576 -21.5204 -47.195 -35.467 -162.1754 -150.4473 76.8108 88.5388 -141.8986 98.9072 -18.9623 -24.2178 -143.412 98.7185 95.4875 -23.7067 -141.5762 -154.9474 85.4667 -36.6222 -35.0363 -154.6222 83.2889 84.403 -35.1829 -157.2718 61.8258 -49.6939 -41.38 81.7668 -161.9676 72.2406 -166.9051 -50.4228 28.8275 -150.2048 66.8488 -112.1835 -30.6286 148.4639 -2.6549 176.8864 178.3325 -2.1262 179.5551 -0.5821 0.0114 179.8742 -179.5748 -0.2169 -0.0134 179.3444 0.0157 179.9336 -179.8476 0.0703 -0.0115 179.9918 -179.3616 0.6417 -0.0404 179.9379 -179.9579 0.0204 0.0384 -179.9399 -179.9649 0.0568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00072 0.00118 0.00176 0.00196 0.00335 0.00609 0.00755 0.00912 0.01509 0.01622 0.01728 0.01843 0.02009 0.02332 0.02346 0.02437 0.02536 0.02682 0.02869 0.02893 0.03004 0.03044 0.03191 0.03730 0.04055 0.04446 0.04541 0.04660 0.04981 0.05842 0.05906 0.07002 0.07870 0.08948 0.09633 0.09848 0.10201 0.10706 0.10789 0.11250 0.11497 0.11999 0.12117 0.12766 0.13606 0.14857 0.17048 0.19201 0.19294 0.19503 0.20133 0.20996 0.21846 0.22990 0.24554 0.25190 0.27665 0.30419 0.30766 0.31165 0.31600 0.32527 0.32828 0.32967 0.33238 0.33773 0.33968 0.34032 0.35168 0.35440 0.35681 0.35788 0.35958 0.35988 0.36231 0.41991 0.43014 0.47095 0.47493 0.51734 0.55852 0.79600 0.99601 Angle between quadratic step and forces= 81.02 degrees. 1 2 0.00035443 0.00000008 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.28471 5.91888 5.74915 2.86839 2.88300 2.08831 2.07448 2.92687 2.08004 2.08775 2.89763 7.24710 8.10091 2.09124 2.07485 2.68305 2.07728 2.09430 2.67377 2.50725 2.19618 2.06243 2.77476 2.66270 2.66220 2.63354 2.06693 2.63774 2.06402 2.64425 2.06538 2.64064 2.06564 2.06411 1.76533 1.14471 0.67991 2.15673 2.13338 1.99307 1.85432 1.90522 1.94816 1.88087 1.91997 1.95158 1.87383 1.88832 1.93616 1.86221 1.95392 1.94573 1.64269 1.81413 1.92242 1.92608 1.96650 1.88548 1.91584 1.84451 1.94266 1.94114 1.91068 1.87265 1.87090 1.92434 0.72259 1.61930 1.53988 1.31954 2.03417 2.17640 2.07249 1.80277 1.97162 2.14150 2.07564 2.06602 2.10702 2.09110 2.08506 2.10444 2.07879 2.09990 2.10343 2.08467 2.09509 2.10510 2.08348 2.09461 2.08037 2.10042 2.10240 3.15918 3.13849 1.36755 -1.77214 1.65194 -1.48775 -0.95491 0.16980 -2.96869 -1.37337 -0.24866 2.89603 -2.37630 0.31210 1.92234 -0.10150 -2.26783 -1.22102 3.03833 0.87200 0.62427 -1.37954 2.76425 -2.51559 1.76379 -0.37560 -0.82371 -0.61902 -2.83049 -2.62580 1.34060 1.54529 -2.47660 1.72626 -0.33095 -0.42268 -2.50301 1.72296 1.66657 -0.41376 -2.47097 -2.70434 1.49167 -0.63918 -0.61150 -2.69867 1.45367 1.47311 -0.61406 -2.74491 1.07906 -0.86732 -0.72222 1.42710 -2.82687 1.26084 -2.91304 -0.88004 0.50313 -2.62157 1.16673 -1.95797 -0.53457 2.59118 -0.04634 3.08725 3.11249 -0.03711 3.13383 -0.01016 0.00020 3.13940 -3.13417 -0.00379 -0.00023 3.13015 0.00027 3.14043 -3.13893 0.00123 -0.00020 3.14145 -3.13045 0.01120 -0.00071 3.14051 -3.14086 0.00036 0.00067 -3.14054 -3.14098 0.00099 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00039 0.00022 0.00005 -0.00000 -0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00003 -0.00137 -0.00147 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00015 0.00002 -0.00003 -0.00004 0.00008 0.00000 -0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00027 0.00025 0.00001 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00013 0.00024 -0.00020 0.00014 0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00004 -0.00010 -0.00010 -0.00018 -0.00018 0.00003 0.00004 -0.00001 0.00020 0.00020 0.00016 -0.00040 -0.00026 -0.00035 -0.00032 -0.00030 -0.00035 -0.00032 -0.00030 0.00015 0.00016 0.00011 0.00015 0.00016 0.00011 0.00012 0.00022 0.00014 0.00024 0.00012 0.00022 0.00039 0.00039 0.00039 0.00043 0.00043 0.00042 0.00043 0.00043 0.00043 -0.00002 -0.00005 -0.00002 -0.00006 -0.00009 -0.00006 -0.00007 -0.00010 -0.00007 -0.00013 -0.00025 -0.00029 -0.00028 -0.00030 0.00011 0.00011 0.00012 -0.00040 -0.00027 -0.00031 -0.00018 0.00050 0.00038 0.00000 0.00002 0.00013 0.00015 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00039 0.00022 0.00005 -0.00000 -0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00003 -0.00137 -0.00147 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00015 0.00002 -0.00003 -0.00004 0.00008 0.00000 -0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00027 0.00025 0.00001 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00013 0.00024 -0.00020 0.00014 0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00004 -0.00010 -0.00010 -0.00018 -0.00018 0.00003 0.00004 -0.00001 0.00020 0.00020 0.00016 -0.00040 -0.00026 -0.00035 -0.00032 -0.00030 -0.00035 -0.00032 -0.00030 0.00015 0.00016 0.00011 0.00015 0.00016 0.00011 0.00012 0.00022 0.00014 0.00024 0.00012 0.00022 0.00039 0.00039 0.00039 0.00043 0.00043 0.00042 0.00043 0.00043 0.00043 -0.00002 -0.00005 -0.00002 -0.00006 -0.00009 -0.00006 -0.00007 -0.00010 -0.00007 -0.00013 -0.00025 -0.00029 -0.00028 -0.00030 0.00011 0.00011 0.00012 -0.00040 -0.00027 -0.00031 -0.00018 0.00050 0.00038 0.00000 0.00002 0.00013 0.00015 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 2.28471 5.91849 5.74937 2.86844 2.88300 2.08831 2.07451 2.92689 2.08004 2.08775 2.89760 7.24573 8.09944 2.09124 2.07485 2.68305 2.07728 2.09430 2.67379 2.50727 2.19618 2.06245 2.77476 2.66270 2.66220 2.63354 2.06693 2.63774 2.06402 2.64425 2.06538 2.64064 2.06564 2.06411 1.76525 1.14456 0.67993 2.15670 2.13334 1.99314 1.85432 1.90517 1.94819 1.88087 1.92000 1.95158 1.87379 1.88833 1.93618 1.86220 1.95390 1.94576 1.64297 1.81438 1.92243 1.92608 1.96652 1.88548 1.91582 1.84451 1.94267 1.94115 1.91066 1.87266 1.87091 1.92432 0.72272 1.61954 1.53968 1.31968 2.03418 2.17640 2.07248 1.80276 1.97158 2.14150 2.07564 2.06602 2.10702 2.09110 2.08506 2.10443 2.07879 2.09990 2.10343 2.08467 2.09509 2.10510 2.08348 2.09461 2.08037 2.10042 2.10240 3.15922 3.13854 1.36745 -1.77224 1.65176 -1.48793 -0.95488 0.16984 -2.96870 -1.37318 -0.24846 2.89618 -2.37669 0.31184 1.92198 -0.10183 -2.26813 -1.22137 3.03800 0.87170 0.62442 -1.37938 2.76437 -2.51544 1.76395 -0.37549 -0.82359 -0.61879 -2.83035 -2.62556 1.34072 1.54552 -2.47621 1.72665 -0.33057 -0.42225 -2.50258 1.72339 1.66700 -0.41333 -2.47054 -2.70436 1.49162 -0.63920 -0.61156 -2.69876 1.45360 1.47304 -0.61416 -2.74498 1.07893 -0.86757 -0.72251 1.42682 -2.82717 1.26095 -2.91293 -0.87993 0.50273 -2.62184 1.16642 -1.95815 -0.53407 2.59157 -0.04633 3.08727 3.11262 -0.03696 3.13384 -0.01015 0.00019 3.13939 -3.13418 -0.00378 -0.00023 3.13018 0.00027 3.14043 -3.13893 0.00123 -0.00021 3.14145 -3.13047 0.01118 -0.00070 3.14051 -3.14085 0.00036 0.00067 -3.14054 -3.14099 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001716 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.926736e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 4 4 7 7 9 9 9 12 12 12 15 15 16 16 20 20 21 21 22 22 23 23 25 25 27 2 15 18 3 4 6 7 9 5 8 12 15 17 10 11 19 13 14 19 16 17 18 20 21 22 23 24 25 26 27 28 27 29 30 1.209 3.1321 3.0423 1.5179 1.5256 1.1051 1.0978 1.5488 1.1007 1.1048 1.5334 3.835 4.2868 1.1066 1.098 1.4198 1.0993 1.1083 1.4149 1.3268 1.1622 1.0914 1.4683 1.409 1.4088 1.3936 1.0938 1.3958 1.0922 1.3993 1.093 1.3974 1.0931 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 15 1 1 3 2 2 2 6 6 7 2 2 2 5 5 8 3 3 3 3 3 10 10 11 4 4 4 13 13 14 1 1 1 7 15 15 18 1 9 16 16 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 16 16 16 18 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 15 18 18 3 4 4 6 7 9 7 9 9 5 8 12 8 12 12 15 17 10 11 19 11 19 19 13 14 19 14 19 19 7 16 17 16 18 20 20 16 12 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 101.1462 65.5872 38.9557 123.5717 122.2338 114.1944 106.2445 109.1608 111.6213 107.7662 110.0063 111.8175 107.3623 108.1927 110.934 106.6965 111.9513 111.4824 94.1193 103.9422 110.1465 110.3565 112.6721 108.0301 109.7694 105.6829 111.3061 111.2189 109.4741 107.2949 107.1949 110.2567 41.4015 92.7791 88.2286 75.6041 116.5495 124.6986 118.745 103.2914 112.9655 122.6991 118.9252 118.3742 120.7233 119.8112 119.4653 120.5753 119.1062 120.3154 120.5176 119.4426 120.0397 120.6131 119.3747 120.0123 119.1965 120.345 120.4585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 16 15 17 1 -1 181.0077 -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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 15 15 18 18 2 2 2 18 18 18 2 15 1 1 1 4 4 4 1 1 1 3 3 3 2 2 6 6 9 9 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 8 8 8 3 3 3 10 11 4 13 14 1 1 7 7 15 20 15 15 18 18 16 16 22 22 16 16 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 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 4 4 4 4 4 4 4 4 4 7 7 9 9 9 12 12 12 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 2 15 15 15 15 15 15 18 18 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 19 19 19 19 19 19 16 16 16 16 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 3 4 3 4 7 16 17 7 16 17 16 16 6 7 9 6 7 9 5 8 12 5 8 12 15 17 15 17 15 17 10 11 19 10 11 19 10 11 19 13 14 19 13 14 19 13 14 19 1 16 12 12 12 9 9 9 18 20 18 20 1 1 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 78.3549 -101.5361 94.6491 -85.2419 -54.7123 9.7288 -170.0937 -78.6884 -14.2473 165.9302 -136.1518 17.8822 110.1417 -5.8157 -129.9372 -69.9593 174.0833 49.9618 35.768 -79.0419 158.3801 -144.1326 101.0576 -21.5204 -47.195 -35.467 -162.1754 -150.4473 76.8108 88.5388 -141.8986 98.9072 -18.9623 -24.2178 -143.412 98.7185 95.4875 -23.7067 -141.5762 -154.9474 85.4667 -36.6222 -35.0363 -154.6222 83.2889 84.403 -35.1829 -157.2718 61.8258 -49.6939 -41.38 81.7668 -161.9676 72.2406 -166.9051 -50.4228 28.8275 -150.2048 66.8488 -112.1835 -30.6286 148.4639 -2.6549 176.8864 178.3325 -2.1262 179.5551 -0.5821 0.0114 179.8742 -179.5748 -0.2169 -0.0134 179.3444 0.0157 179.9336 -179.8476 0.0703 -0.0115 179.9918 -179.3616 0.6417 -0.0404 179.9379 -179.9579 0.0204 0.0384 -179.9399 -179.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 310 A 294 A 294 498 310 58 58 1043.5349655051 30 30 30 1.00e+00 60 F 0.000000 1.209016 0.000000 2.407345 1.517889 0.000000 2.399344 1.525620 2.555313 0.000000 2.578911 2.131035 3.392574 1.100710 0.000000 3.017346 2.112738 1.105087 2.839710 3.856180 0.000000 2.549043 2.145437 1.097768 3.485656 4.189638 1.779506 0.000000 2.840188 2.144887 3.128774 1.104790 1.769427 3.049962 4.042606 0.000000 3.542881 2.536806 1.548834 2.965924 3.681152 2.188895 2.206306 3.777339 0.000000 4.466988 3.402109 2.191851 3.687900 4.528265 2.348837 2.790453 4.318317 1.106638 0.000000 3.875083 3.114656 2.188043 3.749689 4.265930 3.030722 2.376331 4.669872 1.097966 1.783910 0.000000 3.634480 2.519989 2.746774 1.533359 2.196498 2.958613 3.807352 2.193744 2.363356 2.810284 3.252758 0.000000 4.447018 3.444273 3.827080 2.187334 2.423715 4.047207 4.866481 2.713593 3.278358 3.660484 4.041265 1.099251 0.000000 4.183633 3.002208 2.864382 2.193061 3.085273 2.668660 3.951796 2.420596 2.567626 2.593463 3.615082 1.108254 1.777900 0.000000 3.132135 3.568763 4.064129 4.427503 4.127741 5.131175 3.834999 5.350292 4.241121 5.308907 3.748243 5.029133 5.567334 5.903095 0.000000 3.460286 3.439577 3.724910 4.028476 3.792857 4.816993 3.733297 5.081137 3.434495 4.474766 2.872625 4.245157 4.694126 5.152180 1.326777 0.000000 3.306942 4.069351 4.674357 5.061145 4.733071 5.667930 4.286818 5.846953 5.137734 6.191415 4.697749 5.891167 6.472296 6.722640 1.162169 2.488847 0.000000 3.042320 2.770733 3.235376 3.054934 2.805722 4.255236 3.555452 4.136508 2.895030 3.960284 2.659592 3.227691 3.627099 4.199951 2.060568 1.091393 3.138788 0.000000 3.743557 2.694814 2.471847 2.408257 2.888424 3.054283 3.334295 3.342523 1.419811 2.074463 2.015981 1.414899 2.032210 2.077494 4.311435 3.315099 5.313662 2.452288 0.000000 4.812108 4.631159 4.542864 5.156492 5.009992 5.612383 4.483739 6.246538 3.838596 4.683692 2.976857 5.002077 5.367750 5.830823 2.476769 1.468342 3.530410 2.211002 3.792419 0.000000 5.745329 5.742889 5.577644 6.443796 6.285943 6.650759 5.286383 7.512243 4.989697 5.763941 4.008062 6.371070 6.774063 7.160930 2.986799 2.525241 3.733998 3.489513 5.141007 1.409042 0.000000 5.505498 5.027722 4.762873 5.257981 5.203182 5.719920 4.927434 6.351283 3.643930 4.274049 2.854690 4.694699 4.905251 5.447637 3.719589 2.478237 4.839943 2.689103 3.382992 1.408773 2.420066 0.000000 7.038633 6.922652 6.580781 7.554023 7.445616 7.603264 6.297814 8.638400 5.779934 6.378017 4.737076 7.269330 7.607943 7.992853 4.378034 3.796774 5.106744 4.646074 5.943624 2.435977 1.393610 2.790825 0.000000 5.653331 5.874964 5.830179 6.726977 6.521156 6.913836 5.398229 7.747174 5.518323 6.363977 4.580763 6.886679 7.355892 7.693060 2.700197 2.760980 3.128562 3.840375 5.758075 2.171199 1.093772 3.415582 2.153618 0.000000 6.846412 6.345360 5.909561 6.576595 6.561820 6.807961 6.001767 7.655258 4.672771 5.077300 3.815101 5.862378 6.011599 6.509139 4.906695 3.766678 5.961811 4.082379 4.516520 2.435879 2.788667 1.395834 2.412099 3.882386 0.000000 5.193199 4.538716 4.333378 4.509739 4.494225 5.200424 4.734088 5.578174 3.095298 3.696375 2.596536 3.767254 3.879898 4.525178 3.996442 2.670832 5.157858 2.417460 2.511248 2.162073 3.409432 1.092232 3.883017 4.318329 2.163425 0.000000 7.526065 7.191707 6.734169 7.621643 7.574479 7.682160 6.620541 8.711463 5.655457 6.087536 4.666384 7.061800 7.289852 7.718314 5.182614 4.291858 6.083387 4.892996 5.694002 2.824044 2.424997 2.426417 1.399278 3.411303 1.397364 3.416412 0.000000 7.825738 7.808753 7.455553 8.530792 8.410087 8.475764 7.062917 9.603630 6.746597 7.327640 5.680366 8.313964 8.680206 9.027930 5.043778 4.675455 5.593336 5.604699 6.993311 3.421288 2.152698 3.883756 1.092953 2.468876 3.405602 4.975940 2.164187 0.000000 7.514202 6.875546 6.370574 6.933358 6.970644 7.164639 6.585085 7.973600 4.981421 5.200053 4.261483 6.006569 6.038634 6.558948 5.849435 4.631641 6.943205 4.755350 4.712557 3.421162 3.881737 2.154075 3.405855 4.975469 1.093091 2.483371 2.162287 4.313375 0.000000 8.595039 8.228843 7.693731 8.634722 8.610348 8.599288 7.569301 9.717882 6.553093 6.869977 5.572705 7.985459 8.175547 8.588042 6.257096 5.384092 7.125622 5.965773 6.609480 3.916323 3.415027 3.417201 2.166881 4.311364 2.166361 4.319777 1.092280 2.498239 2.497809 0.000000 C13H14O3 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 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:2;3;4;9;12;15;16;20;21;22;23;25;27;1;17;19;5;6;7;8;10;11;13;14;18;24;26;28;29;30/rA:30nO0C0C0C0H0H0H0H0C0H0H0C0H0H0C0C0O0H0O0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7818,1.7166,.2137;-2.8071,.5097,.2799;-2.3515,-.2739,1.4974;-3.3047,-.3582,-.872;-2.9963,.1308,-1.8087;-3.2641,-.7064,1.946;-1.9145,.4185,2.2286;-4.4093,-.3496,-.8582;-1.3639,-1.4033,1.1124;-1.5553,-2.3031,1.7276;-.329,-1.0831,1.2914;-2.7528,-1.7845,-.7613;-2.7156,-2.2758,-1.744;-3.3884,-2.4106,-.1038;.2534,2.2278,-.3663;.4971,.9401,-.573;.0603,3.3594,-.1854;-.3321,.3417,-.9544;-1.4285,-1.7408,-.2652;1.781,.2791,-.3067;2.9154,.9769,.1534;1.8864,-1.1111,-.5087;4.1115,.3062,.4018;2.8603,2.057,.3162;3.0879,-1.7759,-.2578;1.0114,-1.6656,-.8548;4.2074,-1.0748,.1978;4.9788,.8684,.7572;3.1477,-2.8551,-.4211;5.1466,-1.5974,.3924; 0.8049816 0.3343793 0.2599949 1 -728.963114328 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=976786170. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 2.05D+02 8.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 5.51D+01 1.43D+00. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 8.47D-01 8.46D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 2.94D-03 5.05D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 5.64D-06 3.80D-04. 74 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 6.30D-09 7.20D-06. 7 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 4.53D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.45D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 534 with 93 vectors. Isotropic polarizability for W= 0.000000 144.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1771.600S 2026-04-17T06:10:12.000 -19.20293 -19.15709 -19.13411 -10.31036 -10.28657 -10.25650 -10.25293 -10.20775 -10.20759 -10.20706 -10.19724 -10.18815 -10.18704 -10.18647 -10.18319 -10.18248 -1.10672 -1.05246 -1.04025 -0.85039 -0.79247 -0.79023 -0.78082 -0.73443 -0.71611 -0.66822 -0.63031 -0.60562 -0.59449 -0.53677 -0.53238 -0.51646 -0.51136 -0.50801 -0.49519 -0.48985 -0.46665 -0.45459 -0.44569 -0.44230 -0.44212 -0.43324 -0.42901 -0.41733 -0.41536 -0.40907 -0.40217 -0.37520 -0.37325 -0.36366 -0.35114 -0.34125 -0.32537 -0.29035 -0.28179 -0.25819 -0.25282 -0.20697 -0.04259 -0.02889 -0.01601 -0.00511 0.03798 0.06598 0.06988 0.07903 0.08220 0.08863 0.09765 0.10223 0.10446 0.11972 0.12508 0.13034 0.14701 0.15556 0.15822 0.16873 0.17710 0.18561 0.19011 0.21670 0.22632 0.25016 0.26958 0.27976 0.29256 0.31349 0.31707 0.32373 0.33084 0.35467 0.37739 0.39789 0.40956 0.41902 0.42214 0.44106 0.44761 0.45669 0.45966 0.46683 0.48127 0.48616 0.48825 0.49815 0.50518 0.51253 0.51505 0.52840 0.53318 0.54992 0.55923 0.56537 0.57745 0.58909 0.59397 0.60164 0.61239 0.61659 0.62263 0.62974 0.63915 0.64013 0.65042 0.65114 0.65480 0.66114 0.66738 0.66866 0.67457 0.68322 0.68669 0.69860 0.70119 0.71016 0.72205 0.73828 0.74320 0.75229 0.76456 0.76936 0.79040 0.80206 0.81780 0.83965 0.85583 0.86688 0.89185 0.91172 0.94637 0.95615 0.97156 1.01314 1.02905 1.03973 1.06687 1.07671 1.08243 1.09680 1.12080 1.14191 1.17732 1.19689 1.23750 1.24128 1.25186 1.25679 1.25923 1.26882 1.28762 1.29069 1.30530 1.30896 1.31546 1.32349 1.34612 1.37058 1.41853 1.45650 1.47005 1.51664 1.53424 1.54938 1.58230 1.59287 1.59635 1.62010 1.63307 1.64700 1.66287 1.67306 1.68462 1.69980 1.71163 1.72002 1.72907 1.73251 1.73964 1.75074 1.75685 1.76172 1.76909 1.77509 1.77872 1.79744 1.80066 1.81043 1.82630 1.83376 1.84006 1.85109 1.85168 1.86217 1.88039 1.89924 1.90663 1.93253 1.93438 1.95156 1.95298 1.97351 1.98781 1.99396 2.00370 2.03064 2.04283 2.09368 2.10063 2.10595 2.12007 2.12853 2.14803 2.15542 2.16839 2.19142 2.20254 2.23819 2.24943 2.26709 2.28383 2.31428 2.31559 2.33796 2.35329 2.35789 2.36870 2.39578 2.40970 2.42538 2.44130 2.47914 2.54575 2.56501 2.57828 2.57954 2.60922 2.62578 2.63286 2.63437 2.65154 2.65490 2.67959 2.69821 2.71995 2.72670 2.73088 2.75390 2.78947 2.80800 2.82126 2.86670 2.88310 2.89235 2.91531 2.93541 2.95566 2.97572 3.00653 3.05444 3.07113 3.07841 3.10496 3.15320 3.17451 3.28150 3.29507 3.30339 3.37248 3.45198 3.48877 3.62659 3.64500 3.75344 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 22 23 24 25 26 27 28 29 30 O C C C H H H H C H H C H H C C O H O C C C C H C H C H H H -0.188175 -0.054063 0.020429 0.026360 0.032594 0.030772 0.027925 0.038897 0.218497 0.003141 0.043806 0.214973 0.023670 -0.006447 0.190815 -0.225912 -0.028799 0.043154 -0.395901 0.103928 -0.036631 -0.048960 0.027867 -0.025710 0.026559 -0.012482 0.012048 -0.020039 -0.020842 -0.021474 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 12 15 16 17 19 20 21 22 23 25 27 O C C C C C C C O O C C C C C C -0.188175 -0.054063 0.079126 0.097851 0.265444 0.232196 0.190815 -0.182758 -0.028799 -0.395901 0.103928 -0.062341 -0.061442 0.007828 0.005716 -0.009426 -0.00000 169.601 -16.664 165.921 16.007 4.988 96.475 237.637 -33.817 295.808 25.027 13.965 145.098 -3.4402 -0.0005 -0.0002 -0.0002 3.2677 3.9690 18.9260 27.6482 50.3945 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8916 27.6350 50.3936 57.1938 61.8505 69.7962 93.7576 100.9381 122.1733 154.2484 245.5449 306.4859 339.9882 392.8789 422.2720 470.9431 478.0417 498.3539 500.2708 527.6963 538.6498 634.2372 644.9354 658.8849 680.1165 723.7238 746.9529 784.8951 816.1627 849.4093 864.2379 868.4912 917.9359 939.3644 965.1539 986.9449 1003.3926 1012.5227 1024.3652 1029.8389 1053.8424 1102.1762 1112.7692 1118.4476 1125.4642 1169.7238 1186.1420 1199.9921 1203.3897 1226.1878 1236.4615 1255.0912 1285.6084 1321.2436 1334.7639 1336.5717 1368.8327 1387.3785 1408.9577 1418.9453 1426.0228 1441.0638 1483.2048 1492.3602 1494.2213 1536.0390 1632.1742 1663.1310 1841.2395 2237.4858 2987.3671 3002.0684 3031.1420 3042.0608 3103.2246 3115.1295 3127.0204 3139.1991 3164.0463 3173.7523 3183.3480 3192.8449 3199.3407 3200.6652 6.7523 3.7105 4.9021 4.7367 6.5134 4.6577 3.9037 4.7617 6.7409 2.1738 3.6333 2.2612 5.1264 2.2939 2.9108 8.4042 4.2899 3.3106 3.0069 6.3120 4.2138 6.3388 1.5714 1.9017 6.5896 1.5948 2.5990 1.9486 1.5734 4.6519 1.3264 2.4574 1.9562 1.4546 2.0362 1.7710 1.3895 5.1729 1.4445 2.1860 2.2030 1.6090 2.1655 1.7568 4.0702 1.0776 1.5818 1.1708 1.9963 1.5632 1.6723 1.2322 1.6161 1.4591 1.3503 1.8772 2.8217 1.3086 1.3244 1.1277 2.9691 1.1020 1.0826 2.4204 1.1131 2.6381 5.8522 5.8792 11.8249 12.5924 1.0724 1.0729 1.0689 1.0662 1.0990 1.0975 1.0961 1.0975 1.0879 1.0876 1.0928 1.0945 1.0933 1.0930 0.0014 0.0017 0.0073 0.0091 0.0147 0.0134 0.0202 0.0286 0.0593 0.0305 0.1291 0.1251 0.3491 0.2086 0.3058 1.0982 0.5776 0.4844 0.4434 1.0356 0.7203 1.5023 0.3851 0.4864 1.7959 0.4922 0.8544 0.7073 0.6175 1.9775 0.5837 1.0921 0.9712 0.7562 1.1175 1.0164 0.8242 3.1246 0.8930 1.3660 1.4415 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