Gaussian 16 GINC-A1 ERMJ26 Oxalidadone 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 C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] RB3LYP 6-31G(d) FOpt # opt=calcfc 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:-3.9638,.5705,-.0038;-3.6103,-.77,.0319;-2.2915,1.7927,-.3977;-5.0387,1.0768,-.1331;-2.653,1.0338,.1704;-2.2005,-.369,.0427;-1.4621,-.8937,1.262;-1.495,-.7147,-1.2607;-.0201,-.364,1.2804;-1.4651,-1.9906,1.217;-2.0075,-.5936,2.1618;-.0487,-.1933,-1.2478;-1.4998,-1.8069,-1.3669;-2.0637,-.3041,-2.1028;.7349,-.7139,-.0216;.5195,-.7697,2.1432;-.043,.7264,1.4103;.4638,-.4857,-2.171;-.0519,.9062,-1.2339;.7605,-1.8112,-.0977;2.1689,-.2163,-.0108;3.2365,-1.1156,-.1205;2.4625,1.1508,.1035;4.5592,-.6681,-.1166;3.0293,-2.1799,-.2097;3.7815,1.6035,.1079;1.6531,1.8716,.1919;4.8363,.6945,-.0024;5.3715,-1.3851,-.2024;3.9862,2.6672,.1982;5.8644,1.0463,.0012; g16 Output=Unc_TS2_Conf1_3_Lactone_Nitrene_Solv.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/6-31g(d) em=gd3 scrf=(smd,solvent=ethylethano 1/10=4,18=20,19=15,26=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 1/10=4,18=20,19=15,26=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 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Oxalidadone 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 R33 1 1 1 2 3 5 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 5 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 1.3868 1.1952 1.4012 1.4657 1.0145 1.4794 1.519 1.5219 1.5363 1.0978 1.0941 1.5374 1.0973 1.096 1.5452 1.0955 1.0984 1.5456 1.0956 1.0996 1.1003 1.518 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|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 A60 A61 2 2 4 1 1 1 3 2 2 2 5 5 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 5 5 5 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 6 6 5 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 31 129.9043 94.4706 135.6234 88.9034 120.7289 87.8125 123.5026 88.0492 112.2677 112.1746 114.012 115.5379 112.5571 110.2906 108.1157 108.8496 110.3364 111.3129 107.8407 110.6028 107.8791 109.4095 110.0323 111.5594 107.2313 111.7433 110.1259 108.9162 109.8175 109.548 106.5472 111.6719 110.0266 109.669 109.9628 109.1609 106.1958 110.1514 107.189 112.4195 107.0314 111.9747 107.7816 120.6151 121.1744 118.2101 121.0792 119.3034 119.6174 120.9608 119.7877 119.2514 120.0916 119.7534 120.155 120.1841 119.7381 120.0778 119.4742 120.294 120.2318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 5 2 2 4 4 1 1 1 1 1 1 3 3 3 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 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 1 1 1 2 2 2 5 5 5 5 5 5 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 5 5 5 5 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 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 3 6 3 6 5 7 8 2 7 8 2 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 31 173.5906 -6.8341 135.0827 6.7741 -45.3832 -173.6918 6.4549 121.6708 -110.4126 -6.3921 -119.9641 107.3279 -132.4035 114.0245 -18.6835 -175.9051 63.3773 -53.5144 -77.7333 161.5492 44.6575 56.381 -64.3366 178.7717 176.1103 -63.5055 52.8333 77.2517 -162.364 -46.0252 -56.1267 64.2575 -179.4037 -55.8484 -178.1843 65.3139 63.5302 -58.8057 -175.3075 -176.7787 60.8854 -55.6164 55.0889 177.4916 -66.0498 -64.0006 58.402 174.8607 177.1124 -60.485 55.9736 55.2646 -60.8456 -179.1027 177.7769 61.6667 -56.5904 -65.5306 178.3592 60.1021 -54.7915 61.4174 179.3237 -177.2307 -61.0218 56.8845 66.6419 -177.1491 -59.2429 119.3349 -60.9091 -116.0304 63.7256 1.4276 -178.8164 179.762 -0.258 -0.0011 179.9789 -179.7557 0.3423 0.006 -179.896 -0.0106 179.9718 -179.9905 -0.0082 0.0009 -179.9592 179.9034 -0.0567 0.0174 179.9869 -179.9649 0.0046 -0.0126 -179.9821 179.9474 -0.0221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1065.7918729746 31 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00467 0.00547 0.00596 0.00657 0.01615 0.01643 0.01711 0.01738 0.01770 0.02001 0.02179 0.02397 0.02475 0.02648 0.02786 0.02881 0.03048 0.03631 0.03769 0.03834 0.03968 0.04148 0.04371 0.04862 0.05013 0.05024 0.05552 0.06146 0.06365 0.06779 0.07084 0.07281 0.07396 0.07604 0.07887 0.09286 0.09835 0.11088 0.11166 0.11513 0.11835 0.12286 0.12523 0.13033 0.13257 0.17779 0.18408 0.19148 0.19233 0.19447 0.19559 0.20786 0.21269 0.22578 0.24531 0.24680 0.25005 0.26252 0.27465 0.27930 0.29397 0.29651 0.29951 0.31291 0.32784 0.32845 0.33114 0.33276 0.33463 0.33890 0.34012 0.34138 0.34401 0.35667 0.35978 0.36034 0.36055 0.36242 0.36334 0.41926 0.42364 0.45906 0.47261 0.47367 0.51192 0.93605 -1.96128383e-09 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 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.60631 2.27091 2.62759 2.78810 1.92020 2.79600 2.86746 2.87208 2.90398 2.07376 2.06887 2.90506 2.07330 2.07105 2.92022 2.07057 2.07554 2.92017 2.07055 2.07683 2.07740 2.86896 2.64813 2.65338 2.64055 2.05604 2.63720 2.05475 2.63829 2.05460 2.64159 2.05464 2.05396 2.25383 1.66243 2.36677 1.54424 2.11890 1.53394 2.15451 1.52969 1.95906 1.95744 1.99304 2.01336 1.96955 1.92279 1.88784 1.90431 1.92268 1.93999 1.88506 1.92632 1.88466 1.90942 1.91985 1.94268 1.87941 1.94900 1.91513 1.90405 1.91887 1.91157 1.86317 1.94706 1.91394 1.91081 1.92049 1.90902 1.86048 1.92166 1.87233 1.95819 1.87084 1.95540 1.88088 2.10514 2.11519 2.06286 2.11337 2.08160 2.08822 2.11102 2.08917 2.08299 2.09629 2.08993 2.09697 2.09820 2.08969 2.09530 2.08464 2.09977 2.09878 3.04083 -0.11750 2.36140 0.11721 -0.79876 -3.04295 0.11002 2.12123 -1.92311 -0.10916 -2.08810 1.87112 -2.32413 1.98011 -0.34385 -3.06712 1.11363 -0.93288 -1.36082 2.81993 0.77342 0.98361 -1.11882 3.11786 3.06762 -1.11644 0.92435 1.35247 -2.83158 -0.79079 -0.98227 1.11686 -3.12554 -0.97203 -3.10427 1.14341 1.10931 -1.02293 -3.05844 -3.08507 1.06588 -0.96963 0.96576 3.09793 -1.14978 -1.11209 1.02007 3.05555 3.08947 -1.06155 0.97393 0.96818 -1.06206 -3.12444 3.09826 1.06803 -0.99436 -1.14289 3.11006 1.04767 -0.96371 1.06746 3.12732 -3.09210 -1.06093 0.99894 1.15286 -3.09915 -1.03928 2.05986 -1.08286 -2.05135 1.08912 0.00254 -3.14018 3.13995 -0.00185 -0.00055 3.14083 -3.13989 0.00213 0.00061 -3.14056 0.00005 -3.14151 -3.14133 0.00029 -0.00016 -3.14159 3.14100 -0.00043 0.00041 -3.14150 -3.14122 0.00006 -0.00036 3.14155 3.14107 -0.00020 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 -0.00001 0.00000 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2.07376 2.06887 2.90507 2.07330 2.07105 2.92022 2.07057 2.07555 2.92016 2.07055 2.07682 2.07741 2.86896 2.64812 2.65338 2.64054 2.05604 2.63719 2.05476 2.63829 2.05460 2.64159 2.05463 2.05396 2.25385 1.66242 2.36675 1.54424 2.11889 1.53395 2.15452 1.52968 1.95907 1.95743 1.99304 2.01335 1.96955 1.92277 1.88785 1.90430 1.92268 1.94000 1.88506 1.92637 1.88466 1.90940 1.91985 1.94266 1.87940 1.94900 1.91515 1.90404 1.91887 1.91156 1.86317 1.94711 1.91393 1.91082 1.92048 1.90900 1.86046 1.92165 1.87235 1.95817 1.87087 1.95538 1.88090 2.10516 2.11516 2.06286 2.11337 2.08160 2.08822 2.11102 2.08917 2.08300 2.09629 2.08993 2.09697 2.09819 2.08969 2.09530 2.08464 2.09976 2.09878 3.04079 -0.11752 2.36143 0.11723 -0.79870 -3.04290 0.11004 2.12125 -1.92308 -0.10918 -2.08813 1.87110 -2.32415 1.98008 -0.34387 -3.06710 1.11365 -0.93286 -1.36080 2.81995 0.77343 0.98363 -1.11880 3.11787 3.06770 -1.11633 0.92444 1.35257 -2.83146 -0.79069 -0.98217 1.11698 -3.12543 -0.97213 -3.10438 1.14329 1.10922 -1.02304 -3.05855 -3.08515 1.06578 -0.96974 0.96562 3.09779 -1.14994 -1.11227 1.01991 3.05537 3.08932 -1.06169 0.97376 0.96820 -1.06207 -3.12448 3.09831 1.06805 -0.99436 -1.14285 3.11007 1.04766 -0.96361 1.06758 3.12748 -3.09201 -1.06082 0.99908 1.15300 -3.09899 -1.03909 2.05973 -1.08298 -2.05152 1.08895 0.00239 -3.14032 3.13994 -0.00186 -0.00057 3.14082 -3.13987 0.00215 0.00063 -3.14054 0.00005 -3.14151 -3.14134 0.00029 -0.00018 3.14158 3.14099 -0.00044 0.00042 -3.14149 -3.14121 0.00007 -0.00036 3.14155 3.14107 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000604 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.059896e-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 1 1 1 2 3 5 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 5 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 1.3792 1.2017 1.3905 1.4754 1.0161 1.4796 1.5174 1.5198 1.5367 1.0974 1.0948 1.5373 1.0971 1.096 1.5453 1.0957 1.0983 1.5453 1.0957 1.099 1.0993 1.5182 1.4013 1.4041 1.3973 1.088 1.3955 1.0873 1.3961 1.0872 1.3979 1.0873 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|-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 A60 A61 2 2 4 1 1 1 3 2 2 2 5 5 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 5 5 5 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 6 6 5 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 31 129.1351 95.2504 135.6057 88.4783 121.404 87.8883 123.4444 87.6449 112.2459 112.1529 114.1926 115.3569 112.847 110.1675 108.1651 109.1087 110.1612 111.1535 108.006 110.3702 107.9833 109.4015 109.9996 111.3071 107.6822 111.6696 109.7289 109.0938 109.9431 109.5251 106.7518 111.5584 109.6604 109.4811 110.0362 109.379 106.5978 110.1028 107.2769 112.1959 107.1913 112.0364 107.7664 120.6156 121.1915 118.1929 121.0872 119.2667 119.6461 120.9524 119.7008 119.3467 120.1087 119.7439 120.1473 120.2177 119.7305 120.0517 119.441 120.3077 120.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 4 5 2 2 4 4 1 1 1 1 1 1 3 3 3 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 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 1 1 1 2 2 2 5 5 5 5 5 5 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 5 5 5 5 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 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 3 6 3 6 5 7 8 2 7 8 2 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 24 174.2268 -6.7323 135.2981 6.7154 -45.7653 -174.348 6.3038 121.5376 -110.1858 -6.2546 -119.6396 107.2075 -133.1631 113.452 -19.7009 -175.7332 63.8064 -53.4501 -77.9695 161.5701 44.3136 56.3569 -64.1035 178.64 175.7617 -63.9673 52.9615 77.4911 -162.2379 -45.3091 -56.2798 63.9912 -179.08 -55.6933 -177.8613 65.5126 63.5585 -58.6095 -175.2356 -176.7615 61.0705 -55.5556 55.3342 177.4982 -65.8774 -63.7183 58.4456 175.0701 177.0134 -60.8226 55.8018 55.4725 -60.8514 -179.0175 177.5173 61.1935 -56.9726 -65.4827 178.1934 60.0273 -55.2168 61.1607 179.1825 -177.1642 -60.7867 57.2351 66.0542 -177.5683 -59.5465 118.0211 -62.0432 -117.5337 62.402 0.1453 -179.9189 179.906 -0.1061 -0.0316 179.9563 -179.9026 0.1221 0.0347 -179.9406 0.0028 -179.9953 -179.985 0.0169 -0.0091 180.0003 179.9663 -0.0244 0.0234 -179.9947 -179.9785 0.0034 -0.0204 179.9978 179.9703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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:-3.9542,.5683,.0101;-3.6171,-.769,.0192;-2.2864,1.8005,-.3621;-5.0376,1.0767,-.0989;-2.654,1.0285,.1869;-2.1966,-.3705,.0353;-1.4599,-.9182,1.2435;-1.4973,-.6881,-1.2762;-.0175,-.3889,1.2693;-1.4598,-2.0135,1.1765;-2.0011,-.6348,2.152;-.0529,-.1623,-1.2535;-1.4981,-1.7776,-1.4053;-2.0661,-.2542,-2.1065;.7328,-.7129,-.0422;.519,-.8186,2.1227;-.0365,.6985,1.4223;.4538,-.4362,-2.1856;-.0632,.9359,-1.2128;.7584,-1.8074,-.1418;2.1672,-.2161,-.0201;3.2361,-1.1166,-.122;2.4613,1.1516,.1008;4.56,-.6699,-.1047;3.0282,-2.1804,-.2157;3.7817,1.603,.1185;1.6508,1.8717,.1825;4.8378,.693,.0155;5.3725,-1.3878,-.1853;3.9867,2.6666,.2131;5.8664,1.044,.0292; 1.7788423 0.2309235 0.2230250 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 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= 2.27D-01 1.22D-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= 1.87D-01 1.80D-01. 90 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 2.92D-03 1.26D-02. 90 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 1.38D-05 7.99D-04. 90 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 4.14D-08 3.09D-05. 72 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 7.00D-11 7.73D-07. 7 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 5.83D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.47D-16 Solved reduced A of dimension 529 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 0.017661622 -0.004428838 0.000901923 -0.006073191 0.001604847 -0.000121688 0.001091323 0.000932281 -0.000980670 -0.007961729 0.002163779 -0.000300547 -0.006890508 -0.001837260 0.000141394 0.003489933 0.001004460 -0.000136867 -0.000386378 -0.000645235 -0.000232054 -0.000384811 -0.000188911 -0.000327464 0.000257249 0.000862523 -0.000173602 0.000271404 0.000188034 -0.000123414 0.000128906 0.000258527 0.000635164 0.000358152 0.001355643 0.000181077 0.000297982 -0.000039786 0.000405899 0.000251345 0.000694307 0.000056208 -0.000765266 -0.001373042 -0.000322541 -0.000450433 -0.000469394 0.000229847 -0.000009545 0.000081747 -0.000127341 -0.000439025 -0.000673415 -0.000170609 -0.000634019 -0.000137563 0.000252663 0.000172625 0.000474759 0.000142113 -0.001200106 -0.000156405 0.000098822 0.000020693 -0.000972861 -0.000074356 -0.000635822 0.000893006 0.000145182 0.000459464 -0.000373740 -0.000055034 -0.000078703 -0.000027519 0.000021537 0.000140401 0.000510714 0.000058384 -0.000094279 -0.000161319 -0.000118694 0.000907382 0.000315629 0.000001844 0.000194564 -0.000158902 -0.000023704 0.000064776 0.000233160 0.000013493 0.000235994 0.000070770 0.000003031 0.017661622 0.002369664 8 -709.680052735 PT3026.900S 2026-05-20T00:16:22.000 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 0.731629 -0.518789 -0.492544 -0.275943 0.421581 0.042427 0.041497 0.024969 0.023301 -0.036255 0.172299 -0.070355 -0.056403 0.000095 -0.003684 -0.003824 -0.00000 -19.18102 -19.13372 -14.35530 -10.33319 -10.28405 -10.19141 -10.19069 -10.18878 -10.18588 -10.18553 -10.18543 -10.18439 -10.18413 -10.18369 -10.18338 -10.18269 -1.12254 -1.02899 -0.89707 -0.85544 -0.82864 -0.76670 -0.75036 -0.73868 -0.71143 -0.62461 -0.62231 -0.60031 -0.58829 -0.57695 -0.55497 -0.52728 -0.50902 -0.48710 -0.48247 -0.45944 -0.44626 -0.43614 -0.43506 -0.42513 -0.41354 -0.40792 -0.39328 -0.38620 -0.38488 -0.36748 -0.35837 -0.35671 -0.35147 -0.34111 -0.32261 -0.32192 -0.30979 -0.30011 -0.28486 -0.26732 -0.24746 -0.23871 0.00062 0.00325 0.04091 0.07242 0.09123 0.10134 0.12056 0.12580 0.14296 0.14488 0.15516 0.15769 0.16699 0.17424 0.17809 0.18343 0.18516 0.18976 0.19660 0.20640 0.20990 0.22877 0.24109 0.25487 0.25827 0.26766 0.27953 0.29003 0.29051 0.31224 0.32696 0.34154 0.34985 0.36115 0.41338 0.47182 0.50581 0.51848 0.52917 0.53609 0.53876 0.54493 0.54983 0.55573 0.55690 0.57181 0.58158 0.58842 0.59638 0.59997 0.60465 0.61245 0.61430 0.62414 0.63072 0.64640 0.65668 0.65966 0.66827 0.68462 0.71263 0.73149 0.74008 0.75327 0.75503 0.77683 0.78349 0.81845 0.83295 0.83858 0.84055 0.84642 0.85749 0.86068 0.86592 0.87594 0.88145 0.89626 0.91130 0.91751 0.92115 0.92824 0.93280 0.94471 0.95637 0.96368 0.97599 0.98054 0.98647 0.99797 1.02021 1.03585 1.04225 1.04754 1.08658 1.11775 1.12516 1.15211 1.16973 1.19355 1.20003 1.21641 1.23617 1.26876 1.30323 1.32239 1.35223 1.35734 1.38843 1.42027 1.43585 1.45422 1.46032 1.47797 1.49039 1.49638 1.51905 1.52699 1.55296 1.58290 1.63482 1.65438 1.67526 1.69622 1.72355 1.73925 1.75101 1.76259 1.77101 1.79272 1.80250 1.81427 1.83282 1.84664 1.85253 1.88169 1.90966 1.92803 1.93112 1.95511 1.96802 1.97521 1.98821 2.00314 2.01849 2.03085 2.04699 2.05057 2.06154 2.07655 2.11727 2.12477 2.14521 2.14789 2.16918 2.18301 2.20181 2.23532 2.25349 2.28046 2.29266 2.31006 2.31642 2.31884 2.35636 2.37147 2.41140 2.42242 2.43074 2.45027 2.48331 2.52234 2.53390 2.55040 2.58508 2.59788 2.64595 2.65315 2.67284 2.68183 2.69425 2.71665 2.73179 2.75366 2.76351 2.77554 2.79972 2.81344 2.88737 2.91652 2.94724 3.01134 3.07998 3.09259 3.19015 3.41244 3.94911 4.06612 4.09517 4.12036 4.15094 4.18779 4.25948 4.27189 4.33404 4.39224 4.41715 4.55585 4.59969 4.62805 4.71688 4.73539 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 0.733036 -0.515905 0.368140 -0.502707 -0.639545 0.417363 -0.276294 -0.281568 -0.282508 0.161581 0.158848 -0.282857 0.167786 0.157311 -0.178125 0.155870 0.152432 0.157986 0.148824 0.142417 0.171835 -0.215793 -0.203348 -0.150095 0.145577 -0.153860 0.147161 -0.153238 0.150081 0.149979 0.149616 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 257.882 -6.874 230.129 0.718 6.013 127.969 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7743 -0.4719 -0.9709 5.8744 -127.8508 -87.2145 -93.4312 3.1260 1.5026 -1.1192 -25.0186 15.6177 9.4010 3.1260 1.5026 -1.1192 215.9845 6.3196 -1.3372 9.1736 -24.3599 -1.4422 -29.5111 -2.2871 -2.9809 6.0739 -6047.5074 -541.0520 -391.7834 166.8455 -20.8365 -2.7962 -1.6067 3.3225 -3.6843 -972.1496 -978.2534 -169.1088 4.3809 9.0173 -8.2432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -709.6800527 3.442E-9 3.097E-6 -18.6013681,11.5855515,7.0158166,2.3326235,1.0887858,-0.9042545 C01 [X(C13H15N1O2)] 2.2717361 -0.1909776 -0.3797465 -0.000011470 -0.000002311 -0.000001887 -0.000001131 -0.000004274 -0.000002292 -0.000003981 -0.000004493 0.000002203 0.000005871 -0.000005511 -0.000003338 -0.000000804 -0.000004841 -0.000003431 0.000001415 -0.000003662 -0.000001367 0.000001713 -0.000002375 -0.000002146 0.000001641 0.000002583 -0.000001510 -0.000001052 -0.000003499 -0.000001160 0.000000839 -0.000004530 -0.000003895 -0.000000990 -0.000005411 -0.000003648 0.000000507 -0.000000242 0.000001615 0.000002100 -0.000000447 -0.000004588 0.000001096 0.000001437 -0.000001314 0.000002381 0.000001708 0.000000162 0.000000290 -0.000001461 -0.000001232 -0.000001745 -0.000001503 -0.000000942 0.000002833 0.000003406 -0.000000176 0.000005380 -0.000000441 -0.000000229 0.000001785 -0.000000583 -0.000002015 0.000002479 0.000001683 0.000000714 0.000000951 0.000004801 0.000001252 -0.000000560 0.000001132 0.000003297 0.000000278 0.000005148 0.000002192 0.000002335 0.000002798 -0.000000531 -0.000002107 0.000002248 0.000003879 -0.000003886 0.000000543 0.000003455 -0.000002652 0.000003964 0.000004102 0.000001087 0.000005575 0.000002209 -0.000003039 0.000003120 0.000005500 -0.000001563 0.000005439 0.000005122 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:-3.9544,.5668,.0034;-3.6169,-.7702,.0332;-2.2871,1.7934,-.3885;-5.038,1.073,-.1132;-2.6543,1.03,.1725;-2.1965,-.371,.0427;-1.4593,-.8996,1.259;-1.4976,-.7089,-1.2639;-.017,-.3696,1.2762;-1.4589,-1.9959,1.2091;-2.0003,-.6022,2.1632;-.0533,-.1824,-1.2499;-1.498,-1.8003,-1.376;-2.0667,-.2881,-2.1007;.7329,-.7138,-.0304;.5198,-.7857,2.136;-.0363,.7201,1.4122;.4532,-.4707,-2.1778;-.0639,.9163,-1.2264;.7588,-1.8098,-.1129;2.1672,-.2163,-.0165;3.2363,-1.118,-.1046;2.461,1.1531,.083;4.5601,-.6708,-.0947;3.0287,-2.1833,-.1817;3.7812,1.6051,.0933;1.6502,1.8743,.1537;4.8375,.6939,.0041;5.3728,-1.3896,-.1643;3.986,2.6701,.1711;5.866,1.0454,.012; Gaussian 16 GINC-A1 ERMJ26 Oxalidadone 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:-3.9544,.5668,.0034;-3.6169,-.7702,.0332;-2.287,1.7934,-.3885;-5.038,1.073,-.1132;-2.6543,1.03,.1725;-2.1965,-.371,.0427;-1.4593,-.8996,1.259;-1.4976,-.7089,-1.2639;-.017,-.3696,1.2762;-1.4589,-1.9959,1.2091;-2.0003,-.6022,2.1632;-.0533,-.1824,-1.2499;-1.498,-1.8003,-1.376;-2.0667,-.2881,-2.1007;.7329,-.7138,-.0304;.5198,-.7857,2.136;-.0363,.7201,1.4122;.4532,-.4707,-2.1778;-.0639,.9163,-1.2264;.7588,-1.8098,-.1129;2.1672,-.2163,-.0165;3.2363,-1.118,-.1046;2.461,1.1531,.083;4.5601,-.6708,-.0947;3.0287,-2.1833,-.1817;3.7812,1.6051,.0933;1.6502,1.8743,.1537;4.8375,.6939,.0041;5.3728,-1.3896,-.1643;3.986,2.6701,.1711;5.866,1.0454,.012; Oxalidadone 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 R33 1 1 1 2 3 5 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 5 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 1.3792 1.2017 1.3905 1.4754 1.0161 1.4796 1.5174 1.5198 1.5367 1.0974 1.0948 1.5373 1.0971 1.096 1.5453 1.0957 1.0983 1.5453 1.0957 1.099 1.0993 1.5182 1.4013 1.4041 1.3973 1.088 1.3955 1.0873 1.3961 1.0872 1.3979 1.0873 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|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 A60 A61 2 2 4 1 1 1 3 2 2 2 5 5 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 5 5 5 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 6 6 5 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 31 129.1351 95.2504 135.6057 88.4783 121.404 87.8883 123.4444 87.6449 112.2459 112.1529 114.1926 115.3569 112.847 110.1675 108.1651 109.1087 110.1612 111.1535 108.006 110.3702 107.9833 109.4015 109.9996 111.3071 107.6822 111.6696 109.7289 109.0938 109.9431 109.5251 106.7518 111.5584 109.6604 109.4811 110.0362 109.379 106.5978 110.1028 107.2769 112.1959 107.1913 112.0364 107.7664 120.6156 121.1915 118.1929 121.0872 119.2667 119.6461 120.9524 119.7008 119.3467 120.1087 119.7439 120.1473 120.2177 119.7305 120.0517 119.441 120.3077 120.2513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 5 2 2 4 4 1 1 1 1 1 1 3 3 3 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 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 1 1 1 2 2 2 5 5 5 5 5 5 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 5 5 5 5 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 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 3 6 3 6 5 7 8 2 7 8 2 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 31 174.2268 -6.7323 135.2981 6.7154 -45.7653 -174.348 6.3038 121.5376 -110.1858 -6.2546 -119.6396 107.2075 -133.1631 113.452 -19.7009 -175.7332 63.8064 -53.4501 -77.9695 161.5701 44.3136 56.3569 -64.1035 178.64 175.7617 -63.9673 52.9615 77.4911 -162.2379 -45.3091 -56.2798 63.9912 -179.08 -55.6933 -177.8613 65.5126 63.5585 -58.6095 -175.2356 -176.7615 61.0705 -55.5556 55.3342 177.4982 -65.8774 -63.7183 58.4456 175.0701 177.0134 -60.8226 55.8018 55.4725 -60.8514 -179.0175 177.5173 61.1935 -56.9726 -65.4827 178.1934 60.0273 -55.2168 61.1607 179.1825 -177.1642 -60.7867 57.2351 66.0542 -177.5683 -59.5465 118.0211 -62.0432 -117.5337 62.402 0.1453 -179.9189 179.906 -0.1061 -0.0316 179.9563 -179.9026 0.1221 0.0347 -179.9406 0.0028 -179.9953 -179.985 0.0169 -0.0091 -179.9997 179.9663 -0.0244 0.0234 -179.9947 -179.9785 0.0034 -0.0204 179.9978 179.9703 -0.0116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00280 0.00450 0.00561 0.00594 0.00692 0.01629 0.01656 0.01726 0.01737 0.01768 0.01999 0.02183 0.02396 0.02473 0.02648 0.02779 0.02874 0.03061 0.03647 0.03759 0.03847 0.03988 0.04178 0.04394 0.04860 0.05012 0.05031 0.05553 0.06145 0.06353 0.06743 0.07063 0.07261 0.07390 0.07581 0.07869 0.09251 0.09884 0.11068 0.11144 0.11523 0.11817 0.12282 0.12515 0.13107 0.13182 0.17812 0.18451 0.19147 0.19208 0.19424 0.19816 0.20569 0.21278 0.22741 0.24595 0.24955 0.25094 0.27345 0.27672 0.28091 0.29474 0.29602 0.30093 0.31349 0.32909 0.32957 0.33160 0.33327 0.33514 0.33891 0.33999 0.34135 0.34340 0.35647 0.35940 0.35969 0.36048 0.36188 0.37145 0.41730 0.42156 0.45433 0.46989 0.47096 0.50910 0.90675 Angle between quadratic step and forces= 68.99 degrees. 1 2 0.00013497 0.00000001 0.00000001 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 R33 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.60631 2.27091 2.62759 2.78810 1.92020 2.79600 2.86746 2.87208 2.90398 2.07376 2.06887 2.90506 2.07330 2.07105 2.92022 2.07057 2.07554 2.92017 2.07055 2.07683 2.07740 2.86896 2.64813 2.65338 2.64055 2.05604 2.63720 2.05475 2.63829 2.05460 2.64159 2.05464 2.05396 2.25383 1.66243 2.36677 1.54424 2.11890 1.53394 2.15451 1.52969 1.95906 1.95744 1.99304 2.01336 1.96955 1.92279 1.88784 1.90431 1.92268 1.93999 1.88506 1.92632 1.88466 1.90942 1.91985 1.94268 1.87941 1.94900 1.91513 1.90405 1.91887 1.91157 1.86317 1.94706 1.91394 1.91081 1.92049 1.90902 1.86048 1.92166 1.87233 1.95819 1.87084 1.95540 1.88088 2.10514 2.11519 2.06286 2.11337 2.08160 2.08822 2.11102 2.08917 2.08299 2.09629 2.08993 2.09697 2.09820 2.08969 2.09530 2.08464 2.09977 2.09878 3.04083 -0.11750 2.36140 0.11721 -0.79876 -3.04295 0.11002 2.12123 -1.92311 -0.10916 -2.08810 1.87112 -2.32413 1.98011 -0.34385 -3.06712 1.11363 -0.93288 -1.36082 2.81993 0.77342 0.98361 -1.11882 3.11786 3.06762 -1.11644 0.92435 1.35247 -2.83158 -0.79079 -0.98227 1.11686 -3.12554 -0.97203 -3.10427 1.14341 1.10931 -1.02293 -3.05844 -3.08507 1.06588 -0.96963 0.96576 3.09793 -1.14978 -1.11209 1.02007 3.05555 3.08947 -1.06155 0.97393 0.96818 -1.06206 -3.12444 3.09826 1.06803 -0.99436 -1.14289 3.11006 1.04767 -0.96371 1.06746 3.12732 -3.09210 -1.06093 0.99894 1.15286 -3.09915 -1.03928 2.05986 -1.08286 -2.05135 1.08912 0.00254 -3.14018 3.13995 -0.00185 -0.00055 3.14083 -3.13989 0.00213 0.00061 -3.14056 0.00005 -3.14151 -3.14133 0.00029 -0.00016 -3.14159 3.14100 -0.00043 0.00041 -3.14150 -3.14122 0.00006 -0.00036 3.14155 3.14107 -0.00020 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00005 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00002 0.00003 0.00002 0.00006 0.00005 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00008 0.00010 0.00008 0.00009 0.00011 0.00009 0.00009 0.00011 0.00010 -0.00010 -0.00012 -0.00013 -0.00010 -0.00011 -0.00012 -0.00008 -0.00010 -0.00011 -0.00015 -0.00013 -0.00016 -0.00017 -0.00015 -0.00018 -0.00015 -0.00013 -0.00016 0.00002 -0.00001 -0.00003 0.00005 0.00002 -0.00000 0.00004 0.00001 -0.00001 0.00011 0.00013 0.00015 0.00009 0.00011 0.00013 0.00014 0.00016 0.00019 -0.00009 -0.00009 -0.00013 -0.00013 -0.00011 -0.00010 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00005 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00002 0.00003 0.00002 0.00006 0.00005 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00008 0.00010 0.00008 0.00009 0.00011 0.00009 0.00009 0.00011 0.00010 -0.00010 -0.00012 -0.00013 -0.00010 -0.00011 -0.00012 -0.00008 -0.00010 -0.00011 -0.00015 -0.00013 -0.00016 -0.00017 -0.00015 -0.00018 -0.00015 -0.00013 -0.00016 0.00002 -0.00001 -0.00003 0.00005 0.00002 -0.00000 0.00004 0.00001 -0.00001 0.00011 0.00013 0.00015 0.00009 0.00011 0.00013 0.00014 0.00016 0.00019 -0.00009 -0.00009 -0.00013 -0.00013 -0.00011 -0.00010 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 2.60632 2.27091 2.62759 2.78812 1.92020 2.79600 2.86746 2.87208 2.90398 2.07376 2.06887 2.90507 2.07330 2.07105 2.92022 2.07057 2.07555 2.92016 2.07055 2.07682 2.07741 2.86896 2.64812 2.65338 2.64054 2.05604 2.63719 2.05475 2.63829 2.05460 2.64159 2.05463 2.05396 2.25385 1.66243 2.36675 1.54424 2.11889 1.53395 2.15452 1.52968 1.95907 1.95744 1.99304 2.01335 1.96955 1.92277 1.88785 1.90430 1.92268 1.94000 1.88506 1.92637 1.88466 1.90940 1.91985 1.94266 1.87940 1.94900 1.91515 1.90404 1.91887 1.91156 1.86317 1.94711 1.91393 1.91082 1.92048 1.90900 1.86046 1.92165 1.87235 1.95817 1.87087 1.95537 1.88090 2.10516 2.11517 2.06286 2.11337 2.08160 2.08822 2.11102 2.08917 2.08300 2.09629 2.08993 2.09697 2.09819 2.08969 2.09530 2.08464 2.09976 2.09878 3.04079 -0.11752 2.36143 0.11722 -0.79870 -3.04290 0.11004 2.12125 -1.92308 -0.10918 -2.08813 1.87110 -2.32415 1.98008 -0.34387 -3.06709 1.11366 -0.93285 -1.36079 2.81996 0.77344 0.98364 -1.11879 3.11788 3.06770 -1.11634 0.92443 1.35256 -2.83147 -0.79070 -0.98218 1.11697 -3.12544 -0.97213 -3.10438 1.14328 1.10921 -1.02304 -3.05856 -3.08516 1.06578 -0.96974 0.96562 3.09780 -1.14994 -1.11226 1.01992 3.05537 3.08932 -1.06169 0.97377 0.96820 -1.06207 -3.12448 3.09831 1.06805 -0.99436 -1.14285 3.11007 1.04766 -0.96361 1.06758 3.12748 -3.09201 -1.06082 0.99908 1.15300 -3.09899 -1.03910 2.05977 -1.08295 -2.05148 1.08899 0.00243 -3.14028 3.13994 -0.00186 -0.00057 3.14082 -3.13987 0.00215 0.00063 -3.14054 0.00004 -3.14151 -3.14134 0.00029 -0.00018 3.14158 3.14099 -0.00044 0.00042 -3.14149 -3.14121 0.00007 -0.00036 3.14155 3.14107 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000524 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.943310e-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 1 1 1 2 3 5 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 5 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 1.3792 1.2017 1.3905 1.4754 1.0161 1.4796 1.5174 1.5198 1.5367 1.0974 1.0948 1.5373 1.0971 1.096 1.5453 1.0957 1.0983 1.5453 1.0957 1.099 1.0993 1.5182 1.4013 1.4041 1.3973 1.088 1.3955 1.0873 1.3961 1.0872 1.3979 1.0873 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|-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 A60 A61 2 2 4 1 1 1 3 2 2 2 5 5 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 5 5 5 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 6 6 5 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 31 129.1351 95.2504 135.6057 88.4783 121.404 87.8883 123.4444 87.6449 112.2459 112.1529 114.1926 115.3569 112.847 110.1675 108.1651 109.1087 110.1612 111.1535 108.006 110.3702 107.9833 109.4015 109.9996 111.3071 107.6822 111.6696 109.7289 109.0938 109.9431 109.5251 106.7518 111.5584 109.6604 109.4811 110.0362 109.379 106.5978 110.1028 107.2769 112.1959 107.1913 112.0364 107.7664 120.6156 121.1915 118.1929 121.0872 119.2667 119.6461 120.9524 119.7008 119.3467 120.1087 119.7439 120.1473 120.2177 119.7305 120.0517 119.441 120.3077 120.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 4 5 2 2 4 4 1 1 1 1 1 1 3 3 3 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 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 1 1 1 2 2 2 5 5 5 5 5 5 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 5 5 5 5 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 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 3 6 3 6 5 7 8 2 7 8 2 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 24 174.2268 -6.7323 135.2981 6.7154 -45.7653 -174.348 6.3038 121.5376 -110.1858 -6.2546 -119.6396 107.2075 -133.1631 113.452 -19.7009 -175.7332 63.8064 -53.4501 -77.9695 161.5701 44.3136 56.3569 -64.1035 178.64 175.7617 -63.9673 52.9615 77.4911 -162.2379 -45.3091 -56.2798 63.9912 -179.08 -55.6933 -177.8613 65.5126 63.5585 -58.6095 -175.2356 -176.7615 61.0705 -55.5556 55.3342 177.4982 -65.8774 -63.7183 58.4456 175.0701 177.0134 -60.8226 55.8018 55.4725 -60.8514 -179.0175 177.5173 61.1935 -56.9726 -65.4827 178.1934 60.0273 -55.2168 61.1607 179.1825 -177.1642 -60.7867 57.2351 66.0542 -177.5683 -59.5465 118.0211 -62.0432 -117.5337 62.402 0.1453 -179.9189 179.906 -0.1061 -0.0316 179.9563 -179.9026 0.1221 0.0347 -179.9406 0.0028 -179.9953 -179.985 0.0169 -0.0091 180.0003 179.9663 -0.0244 0.0234 -179.9947 -179.9785 0.0034 -0.0204 179.9978 179.9703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1065.9081344625 31 31 31 1.00e+00 60 F 0.000000 1.379202 0.000000 2.106732 2.918630 0.000000 1.201716 2.332053 2.856985 0.000000 1.390461 2.046107 1.016127 2.401128 0.000000 1.992718 1.475399 2.208813 3.191137 1.479582 0.000000 3.154693 2.484835 3.263749 4.310582 2.516301 1.517396 0.000000 3.044557 2.485520 2.766077 4.127227 2.534784 1.519838 2.530466 0.000000 4.242578 3.829416 3.550052 5.405699 3.183089 2.504369 1.536721 2.959608 0.000000 3.774696 2.746283 4.194891 4.896608 3.414573 2.131900 1.097385 2.788169 2.174448 0.000000 3.138431 2.679267 3.511806 4.149235 2.656058 2.142132 1.094798 3.465463 2.185027 1.773581 0.000000 4.165380 3.832871 3.104109 5.264525 3.202873 2.509926 2.964143 1.537291 2.533261 3.363204 3.951756 0.000000 3.679563 2.745246 3.809512 4.730948 3.427132 2.131492 2.784954 1.097141 3.357696 2.592780 3.770059 2.172712 0.000000 2.953189 2.681216 2.704236 3.825097 2.692620 2.148872 3.468517 1.095953 3.951078 3.773694 4.275968 2.188328 1.770669 0.000000 4.859234 4.350665 3.941453 6.041813 3.815176 2.950392 2.550148 2.548914 1.545315 2.825616 3.506406 1.545285 2.822828 3.507931 0.000000 5.137609 4.640447 4.572009 6.277130 4.150489 3.454315 2.167686 3.954101 1.095701 2.497710 2.526884 3.486625 4.175474 4.988660 2.177984 0.000000 4.166484 4.116210 3.075779 5.241015 2.913196 2.780791 2.161498 3.367333 1.098330 3.072712 2.483952 2.810958 4.032723 4.180827 2.174592 1.760856 0.000000 5.025967 4.641487 3.979506 6.066168 4.175205 3.458491 3.956417 2.167305 3.487241 4.177686 4.988061 1.095689 2.493575 2.527670 2.179136 4.325715 3.813808 0.000000 4.095136 4.129676 2.532509 5.099502 2.946167 2.795639 3.379642 2.167480 2.813962 4.044533 4.188638 1.099010 3.075535 2.495236 2.173191 3.813506 2.645960 1.759633 0.000000 5.279753 4.499894 4.726126 6.474080 4.449167 3.290669 2.762416 2.761916 2.146051 2.588583 3.775136 2.144896 2.586299 3.774966 1.099315 2.482585 3.059129 2.479922 3.057454 0.000000 6.171527 5.810790 4.900819 7.320307 4.983590 4.366920 3.904616 3.902504 2.542732 4.221114 4.718944 2.540325 4.217988 4.719668 1.518191 2.769752 2.788097 2.770141 2.779317 2.128831 0.000000 7.386195 6.863381 6.250147 8.559463 6.276126 5.485928 4.894509 4.890902 3.612575 4.953910 5.729821 3.606738 4.949325 5.726685 2.536843 3.536956 4.048338 3.530250 4.035862 2.572221 1.401328 0.000000 6.442573 6.375091 4.814135 7.501933 5.117527 4.900708 4.578821 4.577267 3.143676 5.152622 5.226025 3.143552 5.150247 5.229299 2.546457 3.426656 2.861885 3.432070 2.854053 3.422604 1.404109 2.407158 0.000000 8.604472 8.178556 7.282966 9.755193 7.416948 6.764652 6.174003 6.169568 4.787457 6.299496 6.938389 4.780822 6.294295 6.934305 3.827898 4.616612 5.033060 4.609300 5.018044 3.968233 2.436865 1.397316 2.786481 0.000000 7.507322 6.797532 6.641809 8.699377 6.538084 5.535115 4.885252 4.881805 3.832870 4.701880 5.769628 3.826636 4.697259 5.765167 2.729909 3.690408 4.512624 3.681078 4.501415 2.301387 2.153653 1.088009 3.394663 2.154125 0.000000 7.805512 7.770322 6.090287 8.837661 6.461672 6.296151 5.924230 5.921365 4.441348 6.455328 6.525584 4.438833 6.451855 6.526591 3.832100 4.530558 4.134755 4.532403 4.123253 4.564955 2.436125 2.784182 1.395544 2.412827 3.872181 0.000000 5.757081 5.894936 3.975270 6.741328 4.386606 4.455484 4.311133 4.311731 3.012428 5.075299 4.847457 3.016958 5.074826 4.855283 2.752015 3.504718 2.400064 3.516724 2.400118 3.799684 2.160255 3.396460 1.087328 3.873756 4.298359 2.148762 0.000000 8.792834 8.580305 7.219608 9.883485 7.501260 7.114337 6.615501 6.611314 5.129899 6.952115 7.286809 5.124545 6.947326 7.284455 4.339422 5.037575 5.073201 5.033842 5.058447 4.787251 2.821247 2.420515 2.421818 1.396125 3.403608 1.397871 3.402113 0.000000 9.531635 9.013179 8.297918 10.698222 8.390617 7.640391 6.996026 6.991055 5.671480 6.994712 7.771743 5.663810 6.988959 7.765917 4.690728 5.404434 6.016185 5.394555 6.000277 4.633346 3.416757 2.154544 3.873700 1.087249 2.474902 3.401172 4.960992 2.157769 0.000000 8.215912 8.346130 6.358646 9.168581 6.839818 6.891171 6.601359 6.598953 5.146345 7.245360 7.107181 5.145090 7.242398 7.109648 4.698279 5.274271 4.639093 5.278496 4.629300 5.528484 3.416780 3.871426 2.152822 3.400274 4.959431 1.087266 2.467638 2.158338 4.303163 0.000000 9.832063 9.655164 8.197108 10.904756 8.521850 8.186087 7.681082 7.676463 6.181454 8.021001 8.319925 6.175637 8.015849 8.316856 5.426328 6.037085 6.074817 6.032625 6.059257 5.852400 3.908154 3.407242 3.407507 2.159186 4.302554 2.160161 4.298825 1.086907 2.490670 2.489932 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:-3.9542,.5683,.0101;-3.6171,-.769,.0192;-2.2864,1.8005,-.3621;-5.0376,1.0767,-.0989;-2.654,1.0285,.1869;-2.1966,-.3705,.0353;-1.4599,-.9182,1.2435;-1.4973,-.6881,-1.2762;-.0175,-.3889,1.2693;-1.4598,-2.0135,1.1765;-2.0011,-.6348,2.152;-.0529,-.1623,-1.2535;-1.4981,-1.7776,-1.4053;-2.0661,-.2542,-2.1065;.7328,-.7129,-.0422;.519,-.8186,2.1227;-.0365,.6985,1.4223;.4538,-.4362,-2.1856;-.0632,.9359,-1.2128;.7584,-1.8074,-.1418;2.1672,-.2161,-.0201;3.2361,-1.1166,-.122;2.4613,1.1516,.1008;4.56,-.6699,-.1047;3.0282,-2.1804,-.2157;3.7817,1.603,.1185;1.6508,1.8717,.1825;4.8378,.693,.0155;5.3725,-1.3878,-.1853;3.9867,2.6666,.2131;5.8664,1.044,.0292; 1.7788423 0.2309235 0.2230250 1 -709.680052735 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= 1.65D+02 6.48D+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= 2.43D+01 1.00D+00. 93 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 2.06D-01 5.87D-02. 93 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 7.94D-04 5.64D-03. 93 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 1.42D-06 1.35D-04. 69 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 1.36D-09 3.19D-06. 9 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 1.13D-12 1.07D-07. 2 vectors produced by pass 7 Test12= 1.28D-14 1.04D-09 XBig12= 9.89D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-15 Solved reduced A of dimension 545 with 96 vectors. Isotropic polarizability for W= 0.000000 174.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2257.200S 2026-05-20T00:18:45.000 -19.18102 -19.13372 -14.35530 -10.33319 -10.28405 -10.19141 -10.19069 -10.18878 -10.18588 -10.18553 -10.18543 -10.18439 -10.18413 -10.18369 -10.18338 -10.18269 -1.12254 -1.02899 -0.89707 -0.85544 -0.82864 -0.76670 -0.75036 -0.73868 -0.71143 -0.62461 -0.62231 -0.60031 -0.58829 -0.57695 -0.55497 -0.52728 -0.50902 -0.48710 -0.48247 -0.45944 -0.44626 -0.43614 -0.43506 -0.42513 -0.41354 -0.40792 -0.39328 -0.38620 -0.38488 -0.36748 -0.35837 -0.35671 -0.35147 -0.34111 -0.32261 -0.32192 -0.30979 -0.30011 -0.28486 -0.26732 -0.24746 -0.23871 0.00062 0.00325 0.04091 0.07242 0.09123 0.10134 0.12056 0.12580 0.14296 0.14488 0.15516 0.15769 0.16699 0.17424 0.17809 0.18343 0.18516 0.18976 0.19660 0.20640 0.20990 0.22877 0.24109 0.25487 0.25827 0.26766 0.27953 0.29003 0.29051 0.31224 0.32696 0.34154 0.34985 0.36115 0.41338 0.47182 0.50581 0.51848 0.52917 0.53609 0.53876 0.54493 0.54983 0.55573 0.55690 0.57181 0.58158 0.58842 0.59638 0.59997 0.60465 0.61245 0.61430 0.62414 0.63072 0.64640 0.65668 0.65966 0.66827 0.68462 0.71263 0.73149 0.74008 0.75327 0.75503 0.77683 0.78349 0.81845 0.83295 0.83858 0.84055 0.84642 0.85749 0.86068 0.86592 0.87594 0.88145 0.89626 0.91130 0.91751 0.92115 0.92824 0.93280 0.94471 0.95637 0.96368 0.97599 0.98054 0.98647 0.99797 1.02021 1.03585 1.04225 1.04754 1.08658 1.11775 1.12516 1.15211 1.16973 1.19355 1.20003 1.21641 1.23617 1.26876 1.30323 1.32239 1.35223 1.35734 1.38843 1.42027 1.43585 1.45422 1.46032 1.47797 1.49039 1.49638 1.51905 1.52699 1.55296 1.58290 1.63482 1.65438 1.67526 1.69622 1.72355 1.73925 1.75101 1.76259 1.77101 1.79272 1.80250 1.81427 1.83282 1.84664 1.85253 1.88169 1.90966 1.92803 1.93112 1.95511 1.96802 1.97521 1.98821 2.00314 2.01849 2.03085 2.04699 2.05057 2.06154 2.07655 2.11727 2.12477 2.14521 2.14789 2.16918 2.18301 2.20181 2.23532 2.25349 2.28046 2.29266 2.31006 2.31642 2.31884 2.35636 2.37147 2.41140 2.42242 2.43074 2.45027 2.48331 2.52234 2.53390 2.55040 2.58508 2.59788 2.64595 2.65315 2.67284 2.68183 2.69425 2.71665 2.73179 2.75366 2.76351 2.77554 2.79972 2.81344 2.88737 2.91652 2.94724 3.01134 3.07998 3.09259 3.19015 3.41244 3.94911 4.06612 4.09517 4.12036 4.15094 4.18779 4.25948 4.27189 4.33404 4.39224 4.41715 4.55585 4.59969 4.62805 4.71688 4.73539 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 0.733036 -0.515905 0.368140 -0.502708 -0.639545 0.417363 -0.276294 -0.281568 -0.282508 0.161581 0.158848 -0.282857 0.167786 0.157311 -0.178125 0.155870 0.152432 0.157986 0.148824 0.142417 0.171835 -0.215793 -0.203348 -0.150094 0.145577 -0.153861 0.147161 -0.153238 0.150081 0.149979 0.149616 -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 0.733036 -0.515905 -0.502708 -0.271405 0.417363 0.044136 0.043529 0.025794 0.023953 -0.035708 0.171835 -0.070216 -0.056187 -0.000013 -0.003881 -0.003622 0.00000 233.121 -4.375 180.407 0.125 4.209 110.229 258.499 -6.894 230.145 1.117 6.648 127.815 -23.8430 -3.3152 -0.0011 -0.0007 0.0010 11.0188 38.8019 47.7578 90.6810 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 38.7575 46.9601 90.6671 117.6054 153.3515 210.2064 223.3986 279.5214 296.2438 328.8959 404.7396 418.3561 432.2886 465.6525 484.0078 498.4124 536.9964 548.8472 585.0860 633.5589 645.1124 703.9368 717.3296 766.6392 777.0877 812.0514 812.4770 850.8790 863.1309 887.3314 912.7218 922.9590 960.5039 974.3016 986.9190 989.7776 1000.0834 1014.9809 1031.2011 1051.5930 1061.8108 1084.2728 1085.4664 1108.2700 1154.0065 1160.7054 1193.8043 1199.5300 1219.0756 1223.4154 1240.4486 1271.7967 1301.7467 1312.2451 1332.0839 1342.2128 1348.8348 1367.7666 1383.8286 1386.8594 1397.1163 1408.5105 1428.0626 1499.0742 1500.0940 1511.6015 1515.6617 1526.9062 1544.7199 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