Gaussian 16 GINC-A1 ERMJ26 TS1 Amibodal TS Nitrene ES64L-G16RevC.01 20-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 58 58 270 (6D, 7F) 6-31G(d) 87 87 87 87 87 87 C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] RB3LYP 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=5,gdiis) freq rb3lyp/6-31g(d) em=gd3 scrf=(smd,solvent=ethylethanoate) 202.1445999999999 0 1 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2141,.3534,.0001;3.4481,-.7555,-.0001;2.163,.8893,.0001;5.4482,.4379,.0001;3.6532,1.5387,.0002;2.088,-.2616,-.0001;1.3732,-.6664,-1.277;1.3732,-.6667,1.2768;-.0838,-.1815,-1.2681;1.413,-1.7637,-1.3329;1.921,-.279,-2.1425;-.0838,-.1819,1.268;1.413,-1.7641,1.3324;1.921,-.2795,2.1424;-.8358,-.6457,-.0001;-.6021,-.5447,-2.1621;-.1029,.9156,-1.3218;-.6022,-.5453,2.1619;-.1029,.9152,1.322;-.8242,-1.7459,-.0003;-2.2863,-.1976,-.0001;-3.3227,-1.1388,0;-2.6253,1.1639,0;-4.6601,-.7376,.0001;-3.0796,-2.1993,-.0001;-3.9593,1.5701,.0001;-1.8407,1.9167,0;-4.983,.6197,.0001;-5.4479,-1.4863,.0001;-4.1999,2.63,.0001;-6.0226,.9356,.0002; g16 Output=Unc_TS1_Conf1_3_Nitrene_Solv.log nprocshared=16 mem=32GB # opt=(calcfc,ts,noeigen,maxstep=5,gdiis) freq rb3lyp/6-31g(d) em=gd3 1/5=1,8=5,10=4,11=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=1,6=6,7=1,11=2,25=1,30=1,70=32201,71=2,72=118,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=118/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,10=4,11=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=32205,71=1,72=118,74=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=118/2 7//1,2,3,16 1/5=1,8=5,11=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 TS1 Amibodal TS Nitrene 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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.3477 1.2369 1.3114 1.4469 1.1534 1.5184 1.5184 1.5356 1.0995 1.0951 1.5356 1.0995 1.0951 1.5456 1.0954 1.0986 1.5456 1.0954 1.0986 1.1002 1.5181 1.4001 1.403 1.3963 1.088 1.3945 1.0874 1.3951 1.0869 1.3968 1.0869 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 2 2 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 128.555 120.0356 111.4094 104.682 106.23 110.5774 110.5772 107.2616 107.2616 114.4876 110.952 106.965 109.5638 110.4722 111.5641 107.1479 110.9522 106.9653 109.5637 110.472 111.5639 107.1479 111.8166 109.8476 109.3623 109.8615 109.3688 106.435 111.8168 109.8475 109.3628 109.8614 109.3683 106.435 110.2547 107.162 112.1025 107.1623 112.1015 107.7764 120.5837 121.1533 118.263 121.0536 119.332 119.6144 120.9175 119.8334 119.2491 120.0829 119.7546 120.1625 120.1906 119.7215 120.0879 119.4923 120.284 120.2236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 179.9974 -0.0011 -179.9986 0.0008 116.0663 -116.0646 178.3524 57.7974 -58.0228 -66.2258 173.2193 57.399 52.6538 -67.9012 176.2785 -178.3522 -57.7972 58.0233 66.2261 -173.2189 -57.3984 -52.6534 67.9016 -176.2779 -53.664 -175.9105 67.6229 64.7905 -57.4561 -173.9226 -176.1352 61.6183 -54.8483 53.6633 175.9098 -67.6234 -64.7915 57.455 173.9217 176.1344 -61.6192 54.8476 55.7031 -60.6018 -178.6551 177.9417 61.6368 -56.4165 -65.5801 178.115 60.0618 -55.7027 60.602 178.6548 -177.9412 -61.6365 56.4163 65.5809 -178.1144 -60.0616 117.6948 -62.3063 -117.6802 62.3187 0.0072 -179.994 179.9991 -0.001 0.0002 -179.9999 -179.9991 0.0007 -0.0002 179.9996 0.0 179.9998 -179.9999 0.0 0.0 -179.9999 -179.9998 0.0003 -0.0002 179.9999 180.0 0.0 0.0002 -179.9999 -179.9999 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 270 A 270 A 508 270 1041.3756361850 31 1.00e+00 60 F Berny optimization. saddle point Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.21765 0.00152 0.00403 0.00404 0.00525 0.00814 0.01543 0.01620 0.01624 0.01746 0.01769 0.02189 0.02402 0.02477 0.02649 0.02768 0.02868 0.03462 0.03697 0.03785 0.03880 0.04005 0.04444 0.04750 0.04941 0.05033 0.05273 0.05567 0.05838 0.05912 0.06252 0.06578 0.06896 0.07416 0.07569 0.07845 0.08673 0.08713 0.11069 0.11169 0.11796 0.11816 0.12249 0.12493 0.13093 0.14680 0.17381 0.19119 0.19221 0.19448 0.19613 0.19857 0.20158 0.21265 0.23056 0.24687 0.24752 0.24951 0.26363 0.27608 0.28133 0.29537 0.29895 0.31318 0.32833 0.32931 0.32977 0.33082 0.33166 0.33978 0.34072 0.34220 0.34354 0.35704 0.36011 0.36047 0.36131 0.36227 0.36270 0.41920 0.42400 0.47292 0.47379 0.50256 0.51220 0.55072 0.78667 A2 A3 A4 R5 R3 1 0.53976 -0.52676 0.45936 -0.33331 -0.14518 R4 R2 R1 A5 D18 1 2 0.00002917 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.51568 2.35352 2.46921 2.76385 2.16766 2.86636 2.86637 2.90164 2.07733 2.06963 2.90164 2.07733 2.06963 2.92046 2.07031 2.07544 2.92046 2.07031 2.07544 2.07741 2.86963 2.64795 2.65339 2.64058 2.05599 2.63707 2.05469 2.63824 2.05460 2.64148 2.05456 2.05394 2.25171 2.13304 1.89843 1.83817 1.85258 1.92253 1.92253 1.87896 1.87896 2.00130 1.93064 1.86997 1.91598 1.92595 1.94340 1.87568 1.93064 1.86997 1.91598 1.92595 1.94340 1.87569 1.95034 1.91062 1.90768 1.91969 1.90996 1.86348 1.95035 1.91062 1.90769 1.91969 1.90995 1.86348 1.92266 1.87300 1.95482 1.87299 1.95479 1.88135 2.10532 2.11476 2.06310 2.11314 2.08214 2.08791 2.11090 2.08890 2.08339 2.09636 2.08989 2.09693 2.09819 2.08937 2.09562 2.08468 2.09976 2.09875 -3.14157 0.00002 3.14159 -0.00006 2.02923 -2.02935 3.10839 1.00839 -1.02329 -1.16209 3.02110 0.98942 0.92820 -1.17180 3.07971 -3.10838 -1.00839 1.02330 1.16210 -3.02109 -0.98941 -0.92819 1.17181 -3.07970 -0.94118 -3.07223 1.17556 1.12503 -1.00601 -3.04142 -3.07674 1.07540 -0.96000 0.94117 3.07222 -1.17557 -1.12504 1.00601 3.04141 3.07673 -1.07541 0.95999 0.97703 -1.05667 -3.11813 3.10285 1.06916 -0.99230 -1.13839 3.11109 1.04964 -0.97702 1.05668 3.11812 -3.10285 -1.06915 0.99229 1.13841 -3.11108 -1.04964 2.05665 -1.08496 -2.05629 1.08528 0.00017 -3.14145 3.14157 -0.00002 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 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 -0.00001 -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 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1.85258 1.92252 1.92252 1.87896 1.87896 2.00130 1.93065 1.86998 1.91598 1.92595 1.94340 1.87568 1.93065 1.86998 1.91598 1.92595 1.94340 1.87568 1.95034 1.91062 1.90768 1.91969 1.90996 1.86348 1.95035 1.91062 1.90769 1.91969 1.90995 1.86348 1.92265 1.87300 1.95482 1.87299 1.95479 1.88135 2.10532 2.11476 2.06310 2.11314 2.08214 2.08791 2.11090 2.08890 2.08339 2.09636 2.08989 2.09693 2.09819 2.08937 2.09562 2.08468 2.09976 2.09875 -3.14157 0.00002 3.14159 -0.00006 2.02923 -2.02935 3.10836 1.00836 -1.02332 -1.16212 3.02106 0.98939 0.92818 -1.17182 3.07968 -3.10835 -1.00836 1.02332 1.16213 -3.02106 -0.98938 -0.92817 1.17183 -3.07967 -0.94118 -3.07223 1.17556 1.12504 -1.00601 -3.04141 -3.07674 1.07540 -0.96000 0.94117 3.07222 -1.17557 -1.12505 1.00600 3.04140 3.07672 -1.07541 0.95999 0.97704 -1.05666 -3.11812 3.10287 1.06917 -0.99229 -1.13838 3.11111 1.04965 -0.97703 1.05666 3.11811 -3.10287 -1.06917 0.99227 1.13839 -3.11110 -1.04965 2.05665 -1.08496 -2.05629 1.08527 0.00017 -3.14145 3.14157 -0.00002 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000186 0.000029 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.782599e-11 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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.3312 1.2454 1.3067 1.4626 1.1471 1.5168 1.5168 1.5355 1.0993 1.0952 1.5355 1.0993 1.0952 1.5454 1.0956 1.0983 1.5454 1.0956 1.0983 1.0993 1.5185 1.4012 1.4041 1.3973 1.088 1.3955 1.0873 1.3961 1.0872 1.3978 1.0872 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 2 2 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 129.0136 122.2144 108.772 105.3191 106.1453 110.1527 110.1527 107.6565 107.6564 114.6661 110.6177 107.1416 109.7777 110.3487 111.3486 107.4687 110.6177 107.1416 109.7777 110.3486 111.3486 107.4689 111.7465 109.4703 109.3019 109.9901 109.4325 106.7695 111.7469 109.4703 109.3024 109.9902 109.4318 106.7694 110.16 107.3149 112.0027 107.3146 112.0013 107.7935 120.6259 121.167 118.2071 121.0738 119.298 119.6283 120.9456 119.6852 119.3692 120.1128 119.742 120.1452 120.2176 119.712 120.0704 119.4432 120.3074 120.2494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 -179.9989 0.001 179.9999 -0.0036 116.2661 -116.2732 178.0976 57.7767 -58.63 -66.5829 173.0963 56.6896 53.1817 -67.1392 176.4541 -178.0971 -57.7763 58.6305 66.5834 -173.0958 -56.689 -53.1812 67.1396 -176.4536 -53.9258 -176.0257 67.3545 64.4595 -57.6404 -174.2602 -176.2843 61.6158 -55.0041 53.9249 176.0251 -67.355 -64.4603 57.6398 174.2597 176.2834 -61.6164 55.0035 55.9794 -60.5429 -178.6557 177.7804 61.2581 -56.8548 -65.2251 178.2526 60.1397 -55.9791 60.5433 178.6552 -177.7803 -61.2579 56.854 65.2258 -178.2517 -60.1398 117.8375 -62.1639 -117.8169 62.1817 0.0097 -179.9917 179.999 -0.001 0.0003 -179.9997 -179.9993 0.0006 -0.0006 179.9993 0.0002 -179.9999 -179.9998 0.0 0.0005 -179.9995 -179.9995 0.0006 -0.0004 179.9996 179.9998 -0.0002 0.0 -180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2141,.3534,.0001;3.4481,-.7555,-.0001;2.163,.8893,.0001;5.4482,.4379,.0001;3.6532,1.5387,.0002;2.088,-.2616,0;1.3732,-.6664,-1.277;1.3732,-.6667,1.2768;-.0838,-.1815,-1.2681;1.413,-1.7637,-1.3329;1.921,-.279,-2.1425;-.0838,-.1819,1.268;1.413,-1.7641,1.3324;1.921,-.2795,2.1424;-.8358,-.6457,-.0001;-.6021,-.5447,-2.1621;-.1029,.9156,-1.3218;-.6022,-.5453,2.1619;-.1029,.9152,1.322;-.8242,-1.7459,-.0003;-2.2863,-.1975,-.0001;-3.3227,-1.1388,0;-2.6253,1.1639,0;-4.6601,-.7376,.0001;-3.0796,-2.1993,-.0001;-3.9593,1.5701,.0001;-1.8407,1.9167,0;-4.983,.6197,.0001;-5.4479,-1.4863,.0001;-4.1999,2.63,.0001;-6.0226,.9356,.0002; 0.000000 1.347736 0.000000 2.120000 2.087283 0.000000 1.236935 2.329044 3.316062 0.000000 1.311377 2.303345 1.625542 2.105692 0.000000 2.213267 1.446943 1.153361 3.432186 2.385563 0.000000 3.277442 2.437922 2.162174 4.410865 3.419360 1.518371 0.000000 3.277424 2.437917 2.162172 4.410821 3.419350 1.518370 2.553840 0.000000 4.512920 3.796217 2.793379 5.709177 4.304962 2.516162 1.535612 2.972323 0.000000 3.755707 2.633345 3.062358 4.786094 4.207351 2.118616 1.099479 2.831191 2.178987 0.000000 3.201355 2.673704 2.452358 4.188727 3.300824 2.148994 1.095069 3.484534 2.189383 1.765788 0.000000 4.512911 3.796217 2.793384 5.709147 4.304960 2.516164 2.972322 1.535613 2.536023 3.392236 3.957255 0.000000 3.755691 2.633343 3.062358 4.786051 4.207343 2.118619 2.831198 1.099478 3.392247 2.665323 3.812940 2.178985 0.000000 3.201325 2.673700 2.452351 4.188649 3.300803 2.148991 3.484534 1.095070 3.957252 3.812935 4.284841 2.189383 1.765788 0.000000 5.147856 4.285323 3.368875 6.376758 4.992301 2.948986 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(IEInf=0, Eps= 5.9867, EpsInf= 1.8832) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=686855072. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 1.28D-14 1.04D-09 XBig12= 6.33D-01 5.96D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.28D-14 1.04D-09 XBig12= 1.09D+00 5.82D-01. 90 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 1.95D-02 3.93D-02. 90 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 7.11D-05 1.05D-03. 90 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 1.68D-07 4.90D-05. 74 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 1.96D-10 1.66D-06. 11 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 1.48D-13 4.45D-08. 1 vectors produced by pass 7 Test12= 1.28D-14 1.04D-09 XBig12= 1.17D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 536 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 8 1 8 7 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.004151474 -0.004823065 0.000002390 0.006758001 0.003511924 0.000000440 0.002015927 0.005561559 0.000000527 0.003242297 -0.001227490 -0.000001948 -0.005744035 -0.000774883 -0.000000418 -0.003665992 -0.005745380 -0.000001852 0.000149433 0.001557083 -0.000650941 0.000148272 0.001557015 0.000652449 -0.000436138 0.001026200 0.000265393 0.000048008 -0.000042687 0.000694804 -0.000259862 0.000261143 -0.000250452 -0.000436090 0.001024014 -0.000264973 0.000048170 -0.000043212 -0.000695318 -0.000259778 0.000260896 0.000250567 0.000884021 -0.001508773 -0.000001186 0.000563734 -0.000577003 -0.000188017 0.000381950 -0.000055605 0.000222331 0.000563929 -0.000576824 0.000187625 0.000382060 -0.000055178 -0.000222129 -0.000162554 0.000456836 0.000000529 0.001277328 -0.000085187 0.000000008 0.000007689 -0.000909698 -0.000000369 0.000387371 0.000895030 0.000000398 -0.000418008 -0.000353024 -0.000000106 0.000066346 0.000011949 0.000000022 -0.000161428 0.000463023 -0.000000136 0.000214073 -0.000246516 0.000000061 -0.000921553 0.000291362 0.000000229 -0.000205951 -0.000167177 0.000000025 -0.000072187 0.000243249 0.000000040 -0.000243558 0.000070421 0.000000008 0.006758001 0.001624935 9 -709.546302870 PT3466.800S 2026-05-20T00:16:31.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 12 15 21 22 23 24 26 28 C O O N C C C C C C C C C C C C 0.811031 -0.470637 -0.477978 -0.399458 0.293407 0.083533 0.083535 0.034995 0.034997 -0.035357 0.170832 -0.069814 -0.053663 0.000270 -0.002771 -0.002920 -0.00000 -19.21288 -19.17764 -14.40227 -10.34404 -10.27854 -10.19453 -10.19452 -10.19227 -10.19179 -10.18597 -10.18596 -10.18592 -10.18561 -10.18428 -10.18376 -10.18372 -1.13317 -1.05213 -0.86985 -0.85849 -0.83867 -0.77711 -0.75421 -0.73887 -0.72055 -0.63954 -0.62679 -0.60239 -0.58597 -0.58020 -0.55655 -0.51084 -0.49903 -0.48498 -0.47771 -0.46027 -0.45450 -0.44521 -0.43815 -0.42685 -0.41461 -0.41004 -0.40940 -0.39017 -0.38992 -0.36200 -0.36181 -0.35350 -0.34947 -0.34008 -0.33357 -0.32464 -0.31560 -0.31099 -0.30419 -0.27001 -0.24760 -0.23918 -0.15341 0.00045 0.00298 0.04940 0.07953 0.09868 0.10303 0.12331 0.13137 0.14469 0.15150 0.15320 0.16504 0.16832 0.17814 0.17934 0.18180 0.18420 0.19084 0.19275 0.20967 0.22087 0.24553 0.25407 0.25574 0.26500 0.26751 0.27709 0.28811 0.31200 0.34057 0.34618 0.35716 0.36662 0.42385 0.47141 0.48497 0.51343 0.51470 0.53047 0.53718 0.54507 0.54629 0.55020 0.55652 0.57094 0.57827 0.58608 0.58993 0.60024 0.60658 0.60882 0.61370 0.61868 0.62599 0.63301 0.64800 0.66430 0.67569 0.67581 0.67865 0.69918 0.72882 0.73520 0.75171 0.76369 0.77810 0.77854 0.81306 0.82728 0.83735 0.84102 0.84370 0.85187 0.85744 0.86034 0.86364 0.86830 0.88235 0.90101 0.91079 0.91879 0.92817 0.93401 0.93577 0.95412 0.96667 0.97228 0.97611 0.98827 0.99935 1.01462 1.03585 1.03981 1.07403 1.09850 1.10325 1.11726 1.12621 1.16735 1.19372 1.19462 1.21844 1.26287 1.30930 1.33915 1.34085 1.38005 1.40455 1.40583 1.42198 1.43539 1.44847 1.46058 1.47525 1.49161 1.49727 1.51673 1.51975 1.55868 1.57842 1.64103 1.64428 1.67984 1.69326 1.69340 1.73591 1.74173 1.75889 1.78467 1.81353 1.82250 1.83091 1.83575 1.83783 1.85282 1.88034 1.89302 1.89989 1.93338 1.93780 1.96383 1.97211 1.98256 1.99140 2.00271 2.01019 2.04341 2.04915 2.06351 2.07926 2.08218 2.10957 2.12778 2.13442 2.13943 2.14920 2.15628 2.18394 2.22608 2.26649 2.27279 2.29587 2.30821 2.31175 2.31583 2.36248 2.38874 2.40503 2.42306 2.45564 2.48093 2.53750 2.55313 2.58119 2.59472 2.60064 2.62300 2.64660 2.65246 2.67845 2.68877 2.72840 2.74917 2.75019 2.75599 2.76398 2.80900 2.84172 2.85433 2.89756 2.97480 3.06983 3.08029 3.15198 3.41229 3.76442 3.99614 4.09379 4.11992 4.14625 4.18614 4.25272 4.25336 4.31656 4.34151 4.40757 4.44668 4.55223 4.61878 4.65801 4.72102 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 31 C O H O N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.818575 -0.466524 0.223389 -0.474178 -0.385119 0.053556 -0.269151 -0.269153 -0.281610 0.174527 0.172835 -0.281603 0.174528 0.172835 -0.177716 0.159399 0.156361 0.159398 0.156357 0.142716 0.170710 -0.215558 -0.203472 -0.150155 0.145468 -0.153668 0.149604 -0.152813 0.150115 0.150534 0.149811 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 320.865 -4.733 252.509 -0.001 -0.008 127.690 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8586 -2.1088 0.0002 6.2266 -127.1526 -92.0832 -93.2375 7.0176 -0.0010 0.0007 -22.9948 12.0745 10.9203 7.0176 -0.0010 0.0007 217.8832 -10.7976 0.0016 20.5397 -30.4024 -0.0009 -29.5605 -4.4189 0.0005 -0.0023 -6647.1724 -543.0541 -387.6937 156.7370 -0.0199 46.0603 -0.0089 0.0138 -0.0076 -1069.1981 -1083.1112 -166.1062 0.0043 -0.0007 0.4709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -709.5463029 2.958E-9 1.814E-6 -17.0935265,8.9745553,8.1189712,-5.223825,-0.0007537,-0.0005277 C01 [X(C13H15N1O2)] -2.3047597 -0.8302314 -0.0000639 0.000004728 0.000004154 0.000000043 -0.000005225 -0.000011447 -0.000000028 0.000002432 0.000001547 0.000000073 0.000001375 -0.000003048 0.000000052 -0.000001032 -0.000000406 0.000000115 0.000000034 -0.000005522 -0.000000004 -0.000001035 0.000000043 -0.000000059 -0.000001044 -0.000000121 -0.000000003 -0.000000235 -0.000000409 0.000000062 -0.000000483 -0.000000867 -0.000000197 -0.000000083 -0.000001044 0.000000037 -0.000000244 -0.000000568 -0.000000073 -0.000000493 -0.000001035 -0.000000001 -0.000000099 -0.000001313 -0.000000046 -0.000000461 0.000000487 -0.000000038 -0.000000362 0.000000351 -0.000000001 0.000000619 -0.000000116 0.000000011 -0.000000379 0.000000077 -0.000000060 0.000000609 -0.000000283 0.000000118 -0.000000593 0.000000144 -0.000000107 -0.000000129 0.000000764 -0.000000014 -0.000000519 0.000001469 -0.000000079 0.000000671 0.000001110 0.000000070 -0.000000391 0.000002162 -0.000000058 -0.000001136 0.000001365 -0.000000144 0.000000897 0.000001866 0.000000091 0.000001030 0.000000723 0.000000120 0.000000345 0.000002411 0.000000027 -0.000000749 0.000002624 -0.000000108 0.000001423 0.000001954 0.000000157 0.000000529 0.000002924 0.000000043 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2232,.3334,0;3.4512,-.7511,-.0001;2.1575,.8963,.0002;5.4662,.411,0;3.7264,1.542,.0002;2.0779,-.248,0;1.3704,-.6598,-1.277;1.3704,-.6601,1.2768;-.0872,-.1772,-1.2672;1.4095,-1.7571,-1.3296;1.9138,-.2695,-2.1441;-.0873,-.1776,1.2672;1.4095,-1.7575,1.3291;1.9138,-.2701,2.144;-.8373,-.6466,-.0001;-.5995,-.5445,-2.1633;-.1069,.9197,-1.3182;-.5995,-.5452,2.1631;-.1069,.9193,1.3185;-.8239,-1.7458,-.0003;-2.2887,-.2002,-.0001;-3.3255,-1.1429,0;-2.6301,1.1618,0;-4.6642,-.7426,.0001;-3.0811,-2.203,0;-3.9655,1.5668,0;-1.8448,1.9138,-.0001;-4.9893,.6152,.0001;-5.4514,-1.4925,.0001;-4.2071,2.6269,.0001;-6.0296,.9301,.0002; Gaussian 16 GINC-A1 ERMJ26 TS1Amibodal TS Nitrene ES64L-G16RevC.01 87 C1[X(C13H15NO2)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2232,.3334,0;3.4512,-.7511,-.0001;2.1575,.8963,.0002;5.4662,.411,0;3.7264,1.542,.0002;2.0779,-.248,0;1.3704,-.6598,-1.277;1.3704,-.6601,1.2768;-.0872,-.1772,-1.2672;1.4095,-1.7571,-1.3296;1.9138,-.2695,-2.1441;-.0873,-.1776,1.2672;1.4095,-1.7575,1.3291;1.9138,-.2701,2.144;-.8373,-.6466,-.0001;-.5995,-.5445,-2.1633;-.1069,.9197,-1.3182;-.5995,-.5452,2.1631;-.1069,.9193,1.3185;-.8239,-1.7458,-.0003;-2.2887,-.2002,-.0001;-3.3255,-1.1429,0;-2.6301,1.1618,0;-4.6642,-.7426,.0001;-3.0811,-2.203,0;-3.9655,1.5668,0;-1.8448,1.9138,-.0001;-4.9893,.6151,.0001;-5.4514,-1.4925,.0001;-4.2071,2.6269,.0001;-6.0296,.9301,.0002; TS1 Amibodal TS Nitrene 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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.3312 1.2454 1.3067 1.4626 1.1471 1.5168 1.5168 1.5355 1.0993 1.0952 1.5355 1.0993 1.0952 1.5454 1.0956 1.0983 1.5454 1.0956 1.0983 1.0993 1.5185 1.4012 1.4041 1.3973 1.088 1.3955 1.0873 1.3961 1.0872 1.3978 1.0872 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 2 2 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 129.0136 122.2144 108.772 105.3191 106.1453 110.1527 110.1527 107.6565 107.6564 114.6661 110.6177 107.1416 109.7777 110.3487 111.3486 107.4687 110.6177 107.1416 109.7777 110.3486 111.3486 107.4689 111.7465 109.4703 109.3019 109.9901 109.4325 106.7695 111.7469 109.4703 109.3024 109.9902 109.4318 106.7694 110.16 107.3149 112.0027 107.3146 112.0013 107.7935 120.6259 121.167 118.2071 121.0738 119.298 119.6283 120.9456 119.6852 119.3692 120.1128 119.742 120.1452 120.2176 119.712 120.0704 119.4432 120.3074 120.2494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 31 -179.9989 0.001 179.9999 -0.0036 116.2661 -116.2732 178.0976 57.7767 -58.63 -66.5829 173.0963 56.6896 53.1817 -67.1392 176.4541 -178.0971 -57.7763 58.6305 66.5834 -173.0958 -56.689 -53.1812 67.1396 -176.4536 -53.9258 -176.0257 67.3545 64.4595 -57.6404 -174.2602 -176.2843 61.6158 -55.0041 53.9249 176.0251 -67.355 -64.4603 57.6398 174.2597 176.2834 -61.6164 55.0035 55.9794 -60.5429 -178.6557 177.7804 61.2581 -56.8548 -65.2251 178.2526 60.1397 -55.9791 60.5433 178.6552 -177.7803 -61.2579 56.854 65.2258 -178.2517 -60.1398 117.8375 -62.1639 -117.8169 62.1817 0.0097 -179.9917 179.999 -0.001 0.0003 -179.9997 -179.9993 0.0006 -0.0006 179.9993 0.0002 -179.9999 -179.9998 0.0 0.0005 -179.9995 -179.9995 0.0006 -0.0004 179.9996 179.9998 -0.0002 0.0 -180.0 -180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.20248 0.00168 0.00415 0.00507 0.00540 0.00547 0.01564 0.01621 0.01667 0.01745 0.01766 0.02189 0.02401 0.02471 0.02645 0.02761 0.02861 0.03533 0.03732 0.03900 0.03919 0.04055 0.04460 0.04796 0.04962 0.05028 0.05226 0.05637 0.05986 0.06089 0.06254 0.06627 0.06774 0.06996 0.07413 0.07728 0.07844 0.08691 0.11048 0.11168 0.11785 0.11819 0.12249 0.12481 0.13094 0.14655 0.17275 0.19084 0.19197 0.19417 0.19648 0.19680 0.21016 0.21269 0.22908 0.24786 0.24820 0.25039 0.25658 0.27891 0.28225 0.29398 0.29836 0.31352 0.32947 0.32966 0.33032 0.33120 0.33233 0.33957 0.34052 0.34194 0.34342 0.35681 0.35960 0.35979 0.36120 0.36227 0.36849 0.41713 0.42202 0.47024 0.47113 0.50567 0.50943 0.54786 0.76356 A2 A3 A4 R5 R3 1 0.55057 -0.54469 0.44482 -0.30724 -0.14108 R4 R1 R2 A5 D9 Angle between quadratic step and forces= 86.29 degrees. 1 2 0.00002612 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.51568 2.35352 2.46921 2.76385 2.16766 2.86636 2.86637 2.90164 2.07733 2.06963 2.90164 2.07733 2.06963 2.92046 2.07031 2.07544 2.92046 2.07031 2.07544 2.07741 2.86963 2.64795 2.65339 2.64058 2.05599 2.63707 2.05469 2.63824 2.05460 2.64148 2.05456 2.05394 2.25171 2.13304 1.89843 1.83817 1.85258 1.92253 1.92253 1.87896 1.87896 2.00130 1.93064 1.86997 1.91598 1.92595 1.94340 1.87568 1.93064 1.86997 1.91598 1.92595 1.94340 1.87569 1.95034 1.91062 1.90768 1.91969 1.90996 1.86348 1.95035 1.91062 1.90769 1.91969 1.90995 1.86348 1.92266 1.87300 1.95482 1.87299 1.95479 1.88135 2.10532 2.11476 2.06310 2.11314 2.08214 2.08791 2.11090 2.08890 2.08339 2.09636 2.08989 2.09693 2.09819 2.08937 2.09562 2.08468 2.09976 2.09875 -3.14157 0.00002 3.14159 -0.00006 2.02923 -2.02935 3.10839 1.00839 -1.02329 -1.16209 3.02110 0.98942 0.92820 -1.17180 3.07971 -3.10838 -1.00839 1.02330 1.16210 -3.02109 -0.98941 -0.92819 1.17181 -3.07970 -0.94118 -3.07223 1.17556 1.12503 -1.00601 -3.04142 -3.07674 1.07540 -0.96000 0.94117 3.07222 -1.17557 -1.12504 1.00601 3.04141 3.07673 -1.07541 0.95999 0.97703 -1.05667 -3.11813 3.10285 1.06916 -0.99230 -1.13839 3.11109 1.04964 -0.97702 1.05668 3.11812 -3.10285 -1.06915 0.99229 1.13841 -3.11108 -1.04964 2.05665 -1.08496 -2.05629 1.08528 0.00017 -3.14145 3.14157 -0.00002 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.51569 2.35352 2.46921 2.76386 2.16765 2.86637 2.86637 2.90164 2.07733 2.06963 2.90164 2.07733 2.06963 2.92046 2.07031 2.07544 2.92046 2.07031 2.07544 2.07741 2.86963 2.64795 2.65339 2.64058 2.05599 2.63707 2.05469 2.63824 2.05460 2.64148 2.05456 2.05394 2.25172 2.13307 1.89840 1.83817 1.85258 1.92252 1.92252 1.87896 1.87896 2.00130 1.93065 1.86998 1.91598 1.92595 1.94340 1.87568 1.93065 1.86998 1.91598 1.92595 1.94340 1.87568 1.95034 1.91062 1.90768 1.91969 1.90996 1.86348 1.95035 1.91062 1.90769 1.91969 1.90995 1.86348 1.92265 1.87300 1.95482 1.87299 1.95479 1.88135 2.10532 2.11476 2.06310 2.11314 2.08214 2.08791 2.11090 2.08890 2.08339 2.09636 2.08989 2.09693 2.09819 2.08937 2.09562 2.08468 2.09976 2.09875 -3.14157 0.00002 3.14159 -0.00006 2.02922 -2.02935 3.10837 1.00837 -1.02331 -1.16212 3.02107 0.98939 0.92818 -1.17182 3.07968 -3.10836 -1.00836 1.02332 1.16213 -3.02106 -0.98938 -0.92817 1.17183 -3.07967 -0.94118 -3.07223 1.17556 1.12504 -1.00601 -3.04141 -3.07674 1.07540 -0.96000 0.94117 3.07222 -1.17557 -1.12505 1.00600 3.04140 3.07672 -1.07541 0.95999 0.97704 -1.05666 -3.11812 3.10287 1.06917 -0.99229 -1.13838 3.11111 1.04965 -0.97703 1.05667 3.11811 -3.10287 -1.06917 0.99228 1.13839 -3.11110 -1.04965 2.05665 -1.08496 -2.05629 1.08527 0.00017 -3.14145 3.14157 -0.00002 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000175 0.000026 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.767448e-11 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 1 1 1 2 3 6 6 7 7 7 8 8 8 9 9 9 12 12 12 15 15 21 21 22 22 23 23 24 24 26 26 28 2 4 5 6 6 7 8 9 10 11 12 13 14 15 16 17 15 18 19 20 21 22 23 24 25 26 27 28 29 28 30 31 1.3312 1.2454 1.3067 1.4626 1.1471 1.5168 1.5168 1.5355 1.0993 1.0952 1.5355 1.0993 1.0952 1.5454 1.0956 1.0983 1.5454 1.0956 1.0983 1.0993 1.5185 1.4012 1.4041 1.3973 1.088 1.3955 1.0873 1.3961 1.0872 1.3978 1.0872 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 2 2 2 3 3 7 6 6 6 9 9 10 6 6 6 12 12 13 7 7 7 15 15 16 8 8 8 15 15 18 9 9 9 12 12 20 15 15 22 21 21 24 21 21 26 22 22 28 23 23 28 24 24 26 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 28 28 28 4 5 5 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 15 18 19 18 19 19 12 20 21 20 21 21 22 23 23 24 25 25 26 27 27 28 29 29 28 30 30 26 31 31 129.0136 122.2144 108.772 105.3191 106.1453 110.1527 110.1527 107.6565 107.6564 114.6661 110.6177 107.1416 109.7777 110.3487 111.3486 107.4687 110.6177 107.1416 109.7777 110.3486 111.3486 107.4689 111.7465 109.4703 109.3019 109.9901 109.4325 106.7695 111.7469 109.4703 109.3024 109.9902 109.4318 106.7694 110.16 107.3149 112.0027 107.3146 112.0013 107.7935 120.6259 121.167 118.2071 121.0738 119.298 119.6283 120.9456 119.6852 119.3692 120.1128 119.742 120.1452 120.2176 119.712 120.0704 119.4432 120.3074 120.2494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 5 2 1 1 1 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 6 6 6 10 10 10 11 11 11 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 12 12 20 20 15 15 23 23 15 15 22 22 21 21 25 25 21 21 27 27 22 22 29 29 23 23 30 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 2 2 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 28 6 6 5 3 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 15 18 19 15 18 19 15 18 19 12 20 21 12 20 21 12 20 21 9 20 21 9 20 21 9 20 21 22 23 22 23 22 23 24 25 24 25 26 27 26 27 28 29 28 29 28 30 28 30 26 31 26 31 24 31 24 -179.9989 0.001 179.9999 -0.0036 116.2661 -116.2732 178.0976 57.7767 -58.63 -66.5829 173.0963 56.6896 53.1817 -67.1392 176.4541 -178.0971 -57.7763 58.6305 66.5834 -173.0958 -56.689 -53.1812 67.1396 -176.4536 -53.9258 -176.0257 67.3545 64.4595 -57.6404 -174.2602 -176.2843 61.6158 -55.0041 53.9249 176.0251 -67.355 -64.4603 57.6398 174.2597 176.2834 -61.6164 55.0035 55.9794 -60.5429 -178.6557 177.7804 61.2581 -56.8548 -65.2251 178.2526 60.1397 -55.9791 60.5433 178.6552 -177.7803 -61.2579 56.854 65.2258 -178.2517 -60.1398 117.8375 -62.1639 -117.8169 62.1817 0.0097 -179.9917 179.999 -0.001 0.0003 -179.9997 -179.9993 0.0006 -0.0006 179.9993 0.0002 -179.9999 -179.9998 0.0 0.0005 -179.9995 -179.9995 0.0006 -0.0004 179.9996 179.9998 -0.0002 0.0 -180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 270 A 270 A 270 508 270 58 58 1040.1747212942 31 31 31 1.00e+00 60 F 0.000000 1.331240 0.000000 2.141005 2.094737 0.000000 1.245427 2.326086 3.344092 0.000000 1.306651 2.309571 1.696589 2.075040 0.000000 2.222632 1.462568 1.147076 3.451740 2.433408 0.000000 3.279510 2.443040 2.161473 4.421794 3.468339 1.516815 0.000000 3.279572 2.443040 2.161473 4.421868 3.468427 1.516815 2.553777 0.000000 4.521745 3.802050 2.792415 5.726444 4.371031 2.509720 1.535483 2.971525 0.000000 3.748972 2.635931 3.060786 4.788006 4.245014 2.119438 1.099277 2.828110 2.177157 0.000000 3.208387 2.681859 2.452804 4.204684 3.341350 2.150446 1.095202 3.485739 2.186679 1.769373 0.000000 4.521793 3.802050 2.792420 5.726505 4.371107 2.509720 2.971520 1.535484 2.534377 3.387948 3.955918 0.000000 3.749026 2.635928 3.060786 4.788074 4.245087 2.119439 2.828115 1.099277 3.387962 2.658733 3.812042 2.177156 0.000000 3.208495 2.681863 2.452800 4.204818 3.341501 2.150446 3.485739 1.095202 3.955919 3.812041 4.288124 2.186680 1.769375 0.000000 5.154453 4.289752 3.368850 6.391546 5.061330 2.942314 2.550391 2.550398 1.545442 2.837038 3.508170 1.545442 2.837051 3.508175 0.000000 5.358047 4.596768 3.789138 6.510381 5.267596 3.454880 2.163192 3.965861 1.095563 2.490234 2.528378 3.487829 4.207616 4.994477 2.178594 0.000000 4.564066 4.145974 2.620304 5.749375 4.101168 2.806133 2.163045 3.378207 1.098273 3.076453 2.485822 2.808662 4.058922 4.181594 2.173471 1.760904 0.000000 5.358115 4.596767 3.789143 6.510472 5.267702 3.454880 3.965854 2.163192 3.487829 4.207598 4.994474 1.095563 2.490229 2.528382 2.178595 4.326386 3.808955 0.000000 4.564131 4.145988 2.620322 5.749454 4.101266 2.806145 3.378211 2.163053 2.808658 4.058918 4.181605 1.098275 3.076458 2.485828 2.173464 3.808948 2.636689 1.760902 0.000000 5.458539 4.389255 3.983640 6.649538 5.613788 3.265553 2.761226 2.761234 2.146665 2.599070 3.777607 2.146662 2.599086 3.777617 1.099318 2.484343 3.058726 2.484338 3.058718 0.000000 6.533718 5.766314 4.579433 7.778947 6.262366 4.366907 3.902716 3.902707 2.540245 4.227120 4.718371 2.540224 4.227118 4.718353 1.518544 2.766180 2.784266 2.766148 2.784230 2.129495 0.000000 7.691629 6.787979 5.849880 8.927896 7.545694 5.476983 4.890349 4.890228 3.608943 4.956314 5.727999 3.608771 4.956196 5.727822 2.537203 3.531124 4.043649 3.530825 4.043475 2.573233 1.401233 0.000000 6.903180 6.375108 4.794975 8.131043 6.367923 4.914587 4.577464 4.577549 3.140882 5.158125 5.224266 3.141005 5.158210 5.224385 2.546467 3.422700 2.857111 3.422894 2.857233 3.422965 1.404114 2.407259 0.000000 8.952294 8.115443 7.015832 10.195873 8.696110 6.760268 6.168870 6.168757 4.782745 6.299811 6.934842 4.782593 6.299702 6.934668 3.828165 4.608868 5.026978 4.608600 5.026810 3.969246 2.436637 1.397335 2.786417 0.000000 7.732098 6.691675 6.086753 8.938032 7.769622 5.517007 4.881411 4.881218 3.830504 4.704456 5.769277 3.830248 4.704254 5.769001 2.730788 3.686278 4.509415 3.685825 4.509177 2.303043 2.153881 1.087981 3.394906 2.153928 0.000000 8.281068 7.770524 6.159623 9.502264 7.692005 6.310057 5.921238 5.921289 4.437229 6.458128 6.521967 4.437296 6.458182 6.522038 3.832121 4.524192 4.128667 4.524305 4.128723 4.565483 2.435988 2.784266 1.395476 2.412779 3.872236 0.000000 6.270394 5.928706 4.129595 7.463832 5.583634 4.478942 4.311769 4.311954 3.011161 5.082656 4.846713 3.011426 5.082824 4.846981 2.751444 3.503392 2.397118 3.503782 2.397448 3.799314 2.160063 3.396368 1.087293 3.873661 4.298419 2.148913 0.000000 9.216810 8.550412 7.152357 10.457504 8.764909 7.119768 6.610828 6.610791 5.124909 6.952755 7.282421 5.124858 6.952725 7.282359 4.339537 5.029521 5.066476 5.029434 5.066404 4.788034 2.821006 2.420556 2.421707 1.396096 3.403483 1.397812 3.402127 0.000000 9.845403 8.933460 7.975110 11.082310 9.666506 7.631520 6.990169 6.990006 5.666649 6.993624 7.767915 5.666442 6.993462 7.767666 4.691072 5.396349 6.010081 5.395979 6.009862 4.634503 3.416553 2.154538 3.873634 1.087246 2.474580 3.401098 4.960894 2.157718 0.000000 8.736687 8.370246 6.595682 9.923848 8.007391 6.911330 6.598632 6.598732 5.142235 7.248006 7.102962 5.142364 7.248106 7.103110 4.698011 5.268126 4.632972 5.268342 4.633103 5.528720 3.416508 3.871466 2.152528 3.400306 4.959442 1.087224 2.467598 2.158449 4.303210 0.000000 10.270129 9.628731 8.187177 11.507504 9.775222 8.192673 7.675896 7.675856 6.176112 8.020569 8.314735 6.176059 8.020535 8.314666 5.426434 6.028386 6.067714 6.028294 6.067639 5.853211 3.907904 3.407262 3.407375 2.159149 4.302352 2.160079 4.298874 1.086898 2.490596 2.490122 0.000000 C13H15NO2 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 0 202.1445999999999 AuxInfo=1/0/N:1;6;7;8;9;12;15;21;22;23;24;26;28;5;2;4;3;10;11;13;14;16;17;18;19;20;25;27;29;30;31/rA:31nC0O0H0O0N0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.22,.3339,0;-3.4478,-.7505,.0001;-2.1545,.8973,-.0002;-5.463,.4111,0;-3.7236,1.5425,-.0002;-2.0746,-.247,0;-1.367,-.6586,1.277;-1.367,-.659,-1.2768;.0905,-.1757,1.2672;-1.4058,-1.7559,1.3296;-1.9105,-.2684,2.1441;.0906,-.1761,-1.2672;-1.4058,-1.7563,-1.3291;-1.9104,-.2691,-2.1441;.8407,-.6449,.0001;.6029,-.5429,2.1633;.1099,.9212,1.3182;.6029,-.5436,-2.1631;.11,.9208,-1.3185;.8275,-1.7441,.0003;2.292,-.1981,.0001;3.329,-1.1406,0;2.6331,1.1639,0;4.6677,-.7399,-.0001;3.0849,-2.2008,0;3.9684,1.5693,-.0001;1.8476,1.9157,.0001;4.9924,.6179,-.0001;5.4551,-1.4897,-.0001;4.2097,2.6294,-.0001;6.0326,.933,-.0002; 1.8656873 0.2082449 0.2028930 1 -709.546302870 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.9867, EpsInf= 1.8832) 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=686855072. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.28D-14 1.04D-09 XBig12= 2.59D+02 8.29D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.28D-14 1.04D-09 XBig12= 1.42D+02 5.53D+00. 93 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 1.58D+00 3.72D-01. 93 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 4.53D-03 8.78D-03. 93 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 1.05D-05 5.10D-04. 73 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 1.22D-08 1.27D-05. 13 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 9.88D-12 3.69D-07. 3 vectors produced by pass 7 Test12= 1.28D-14 1.04D-09 XBig12= 6.98D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 554 with 96 vectors. Isotropic polarizability for W= 0.000000 186.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2186.900S 2026-05-20T00:18:50.000 -19.21288 -19.17764 -14.40227 -10.34404 -10.27854 -10.19453 -10.19452 -10.19227 -10.19179 -10.18597 -10.18596 -10.18592 -10.18561 -10.18428 -10.18376 -10.18372 -1.13317 -1.05213 -0.86985 -0.85849 -0.83867 -0.77711 -0.75421 -0.73887 -0.72055 -0.63954 -0.62679 -0.60239 -0.58597 -0.58020 -0.55655 -0.51084 -0.49903 -0.48498 -0.47771 -0.46027 -0.45450 -0.44521 -0.43815 -0.42685 -0.41461 -0.41004 -0.40940 -0.39017 -0.38992 -0.36200 -0.36181 -0.35350 -0.34947 -0.34008 -0.33357 -0.32464 -0.31560 -0.31099 -0.30419 -0.27001 -0.24760 -0.23918 -0.15341 0.00045 0.00298 0.04940 0.07953 0.09868 0.10303 0.12331 0.13137 0.14469 0.15150 0.15320 0.16504 0.16832 0.17814 0.17934 0.18180 0.18420 0.19084 0.19275 0.20967 0.22087 0.24553 0.25407 0.25574 0.26500 0.26751 0.27709 0.28811 0.31200 0.34057 0.34618 0.35716 0.36662 0.42385 0.47141 0.48497 0.51343 0.51470 0.53047 0.53718 0.54507 0.54629 0.55020 0.55652 0.57094 0.57827 0.58608 0.58993 0.60024 0.60658 0.60882 0.61370 0.61868 0.62599 0.63301 0.64800 0.66430 0.67569 0.67581 0.67865 0.69918 0.72882 0.73520 0.75171 0.76369 0.77810 0.77854 0.81306 0.82728 0.83735 0.84102 0.84370 0.85187 0.85744 0.86034 0.86364 0.86830 0.88235 0.90101 0.91079 0.91879 0.92817 0.93401 0.93577 0.95412 0.96667 0.97228 0.97611 0.98827 0.99935 1.01462 1.03585 1.03981 1.07403 1.09850 1.10325 1.11726 1.12621 1.16735 1.19372 1.19462 1.21844 1.26287 1.30930 1.33915 1.34085 1.38005 1.40455 1.40583 1.42198 1.43539 1.44847 1.46058 1.47525 1.49161 1.49727 1.51673 1.51975 1.55868 1.57842 1.64103 1.64428 1.67984 1.69326 1.69340 1.73591 1.74173 1.75889 1.78467 1.81353 1.82250 1.83091 1.83575 1.83783 1.85282 1.88034 1.89302 1.89989 1.93338 1.93780 1.96383 1.97211 1.98256 1.99140 2.00271 2.01019 2.04341 2.04915 2.06351 2.07926 2.08218 2.10957 2.12778 2.13442 2.13943 2.14920 2.15628 2.18394 2.22608 2.26649 2.27279 2.29587 2.30821 2.31175 2.31583 2.36249 2.38874 2.40503 2.42306 2.45564 2.48093 2.53750 2.55313 2.58119 2.59472 2.60064 2.62300 2.64660 2.65246 2.67845 2.68877 2.72840 2.74917 2.75019 2.75599 2.76398 2.80900 2.84172 2.85433 2.89756 2.97480 3.06983 3.08029 3.15198 3.41229 3.76442 3.99614 4.09379 4.11992 4.14625 4.18614 4.25272 4.25336 4.31656 4.34151 4.40757 4.44668 4.55223 4.61878 4.65801 4.72102 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 31 C O H O N C C C C H H C H H C H H H H H C C C C H C H C H H H 0.818574 -0.466524 0.223389 -0.474178 -0.385119 0.053556 -0.269151 -0.269152 -0.281610 0.174527 0.172835 -0.281603 0.174528 0.172835 -0.177716 0.159399 0.156361 0.159398 0.156357 0.142716 0.170710 -0.215558 -0.203472 -0.150155 0.145468 -0.153668 0.149604 -0.152812 0.150115 0.150534 0.149811 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 12 15 21 22 23 24 26 28 C O O N C C C C C C C C C C C C 0.818574 -0.466524 -0.474178 -0.385119 0.276945 0.078211 0.078210 0.034150 0.034152 -0.035000 0.170710 -0.070089 -0.053868 -0.000040 -0.003134 -0.003001 0.00000 261.585 -8.458 187.109 -0.004 -0.001 110.681 317.083 0.794 251.847 -0.006 -0.005 127.349 -353.0605 -47.4948 -3.4168 -0.0006 -0.0004 0.0008 5.1405 35.4637 42.4315 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 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -353.0598 34.5941 42.4289 44.7292 88.6946 151.6966 153.2633 219.3166 229.5765 289.3745 289.9824 370.3948 383.6327 418.6250 431.0021 470.1004 482.9468 518.4159 548.0744 631.9037 634.3722 681.7029 704.4100 718.3486 776.4738 799.5435 800.2776 865.4953 866.6689 911.0365 918.0379 933.9948 943.0227 975.8731 984.7294 985.0582 1001.2367 1015.4009 1031.2757 1045.2838 1061.4776 1075.2026 1105.6406 1106.3242 1150.2799 1174.5766 1192.3656 1218.0040 1228.4843 1229.8219 1266.7921 1292.7461 1299.0607 1321.1801 1343.1142 1354.0001 1364.4657 1366.9056 1378.1810 1394.7784 1411.8398 1427.1352 1487.3921 1498.9676 1500.6401 1502.9458 1514.1568 1543.6456 1564.7789 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