Gaussian 16 GINC-A1 ERMJ26 Uncat R Nitrene ES64L-G16RevC.01 19-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 87 87 87 87 C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] C1[X(C13H15NO2)] 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 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:-.2134,3.0052,-.9746;1.0198,3.2488,-.5638;1.467,1.2458,-.9959;-1.1133,3.8479,-1.0167;-.6329,1.8347,-1.5004;1.9621,2.1278,-.5718;3.1539,2.5063,-1.4418;2.3663,1.8316,.8663;4.1957,1.3756,-1.4196;3.5904,3.4364,-1.054;2.8176,2.7056,-2.4657;3.4024,.7008,.8932;2.783,2.7475,1.3071;1.4739,1.5629,1.4365;4.6359,1.0248,.0204;5.0707,1.6573,-2.0164;3.768,.4824,-1.8955;3.7199,.4991,1.923;2.9289,-.2163,.5219;5.1074,1.9239,.4442;5.6577,-.0973,.0539;6.9322,.1097,.5958;5.3492,-1.3733,-.443;7.8726,-.9221,.6431;7.1911,1.0916,.9863;6.2837,-2.4077,-.3984;4.3682,-1.561,-.8713;7.5512,-2.1859,.1463;8.8556,-.7369,1.0684;6.0228,-3.3877,-.7898;8.2803,-2.9909,.1818; g16 Output=Unc_R_Nitrene.log nprocshared=16 mem=32GB # opt=calcfc freq rb3lyp/6-31G(d) em=gd3 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=1,71=2,74=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=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 Uncat R 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 1.3224 1.2336 1.3501 1.4645 1.0967 1.5234 1.5229 1.5376 1.0983 1.096 1.5339 1.0985 1.0926 1.546 1.0959 1.0987 1.5454 1.0964 1.0969 1.1001 1.518 1.4004 1.4036 1.3969 1.0879 1.3947 1.0867 1.3955 1.0869 1.3973 1.0871 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 31 124.4082 124.7834 110.6247 117.2148 109.1029 108.4425 108.3301 109.3996 109.1794 112.3309 109.8245 108.6442 109.7915 110.3908 110.8065 107.326 109.8274 108.5073 108.8993 110.5697 111.1783 107.786 111.9159 110.124 109.1301 109.7678 109.2603 106.4876 112.004 110.3446 108.5952 109.7532 109.1877 106.8047 110.2621 107.1846 112.3309 107.2059 111.7005 107.8893 120.7898 121.0808 118.126 121.1073 119.2666 119.6261 121.0383 119.6655 119.2962 120.1222 119.7474 120.1303 120.17 119.7567 120.0733 119.4361 120.3087 120.2552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 179.6647 -5.7263 175.2706 3.4193 122.4998 -115.3313 177.364 56.5324 -60.5613 -63.7425 175.4259 58.3322 57.6695 -63.1622 179.7442 -177.5214 -56.554 60.5161 63.7764 -175.2562 -58.1861 -57.7615 63.2059 -179.724 -55.6783 -178.0681 65.3787 64.0939 -58.2959 -174.8491 -177.1469 60.4633 -56.0899 55.8731 178.4625 -64.7887 -63.8439 58.7455 175.4943 176.4672 -60.9434 55.8054 54.3135 -62.0599 179.6049 176.9063 60.5329 -57.8023 -66.6681 176.9586 58.6233 -54.4544 61.9056 179.8964 -177.3793 -61.0193 56.9716 65.863 -177.777 -59.7862 119.5189 -61.1541 -115.9806 63.3465 1.6002 -179.0727 179.3023 -0.651 -0.0442 -179.9975 -179.2913 0.8034 0.0532 -179.8521 -0.0113 179.9864 179.9418 -0.0605 -0.0068 -179.963 179.8989 -0.0573 0.0585 -179.9881 -179.9391 0.0143 -0.0496 179.997 179.9064 -0.047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1031.0449796900 31 1.00e+00 60 F Berny optimization. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00378 0.00476 0.00509 0.00606 0.01222 0.01611 0.01638 0.01708 0.01722 0.01753 0.02175 0.02370 0.02464 0.02650 0.02743 0.02842 0.03623 0.03905 0.03974 0.04016 0.04144 0.04488 0.04665 0.04930 0.05101 0.05125 0.05595 0.05668 0.06284 0.06438 0.06641 0.06883 0.07428 0.07678 0.07945 0.08726 0.11131 0.11250 0.11383 0.11792 0.11918 0.12291 0.12563 0.13153 0.14742 0.16353 0.17765 0.19074 0.19216 0.19495 0.19940 0.20195 0.21311 0.22494 0.24711 0.24904 0.25037 0.27608 0.28074 0.28467 0.29459 0.30762 0.31397 0.32797 0.32960 0.33115 0.33178 0.33329 0.33812 0.33878 0.33979 0.34300 0.34696 0.35588 0.35891 0.35946 0.36094 0.36199 0.41801 0.42317 0.47138 0.47252 0.47581 0.50325 0.51106 0.82850 -1.33990372e-07 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 2.46960 2.42937 2.41385 2.78432 2.07544 2.88440 2.87539 2.90405 2.07489 2.07053 2.90408 2.07492 2.07021 2.91957 2.07023 2.07622 2.91993 2.07035 2.07628 2.07882 2.86872 2.64592 2.65133 2.63864 2.05596 2.63533 2.05479 2.63644 2.05392 2.63962 2.05396 2.05338 2.24420 2.45388 1.58506 2.00992 1.87214 1.92414 1.85637 1.92572 1.92293 1.95940 1.92344 1.88749 1.92084 1.92254 1.93401 1.87437 1.92440 1.89005 1.91606 1.92187 1.93834 1.87181 1.94956 1.91724 1.91092 1.91804 1.90865 1.85712 1.95136 1.91695 1.91100 1.91721 1.90759 1.85732 1.92162 1.86968 1.95875 1.86969 1.95830 1.88090 2.10465 2.11527 2.06326 2.11323 2.08231 2.08765 2.11099 2.09093 2.08126 2.09593 2.09011 2.09715 2.09769 2.08970 2.09579 2.08527 2.09949 2.09843 3.14052 0.01145 -3.13364 -0.75527 1.34203 -2.81273 3.05803 0.95560 -1.08704 -1.16045 3.02030 0.97766 0.99176 -1.11068 3.12987 -3.09601 -0.99222 1.04618 1.16363 -3.01577 -0.97737 -0.99014 1.11365 -3.13114 -0.97484 -3.10787 1.14194 1.10639 -1.02663 -3.06001 -3.10518 1.04498 -0.98840 0.97327 3.10626 -1.14342 -1.11132 1.02168 3.05518 3.10114 -1.04906 0.98445 0.96221 -1.06515 -3.12622 3.09477 1.06741 -0.99366 -1.15589 3.09993 1.03886 -0.96106 1.06629 3.12712 -3.09391 -1.06655 0.99427 1.15760 -3.09823 -1.03741 2.05541 -1.08596 -2.05316 1.08865 0.00100 -3.14037 -3.14143 -0.00020 -0.00006 3.14118 3.14147 0.00051 0.00009 -3.14087 -0.00004 3.14133 -3.14127 0.00010 -0.00003 -3.14131 3.14093 -0.00034 0.00010 3.14141 -3.14127 0.00004 -0.00007 -3.14138 3.14121 -0.00010 -0.00005 -0.00013 -0.00017 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -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 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00010 0.00010 -0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00000 0.00003 0.00001 0.00008 -0.00000 0.00001 -0.00013 0.00003 -0.00002 0.00004 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -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 -0.00002 -0.00015 -0.00008 -0.00031 -0.00025 -0.00017 0.00008 0.00007 0.00006 0.00016 0.00015 0.00013 0.00002 0.00001 -0.00001 -0.00010 -0.00009 -0.00012 -0.00005 -0.00004 -0.00007 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00004 0.00003 0.00006 0.00005 0.00005 0.00004 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -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 0.00001 -0.00016 -0.00036 0.00007 -0.00007 0.00001 -0.00004 0.00000 -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 -0.00010 -0.00031 0.00041 0.00007 0.00018 -0.00009 -0.00008 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00005 0.00002 -0.00000 0.00003 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00004 -0.00004 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-0.00009 -0.00002 0.00000 -0.00005 -0.00009 -0.00006 -0.00008 -0.00001 0.00001 -0.00001 0.00003 0.00005 0.00003 -0.00009 -0.00006 -0.00006 -0.00009 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00007 0.00007 0.00005 0.00003 0.00003 0.00000 0.00003 0.00003 0.00001 0.00026 0.00021 0.00028 0.00022 0.00026 0.00020 -0.00004 -0.00005 0.00001 0.00000 0.00005 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.46958 2.42911 2.41359 2.78437 2.07538 2.88441 2.87534 2.90406 2.07487 2.07054 2.90408 2.07494 2.07020 2.91957 2.07023 2.07622 2.91993 2.07035 2.07628 2.07882 2.86872 2.64592 2.65133 2.63864 2.05596 2.63533 2.05479 2.63644 2.05392 2.63962 2.05396 2.05338 2.24418 2.45350 1.58547 2.01001 1.87233 1.92413 1.85629 1.92576 1.92279 1.95941 1.92340 1.88756 1.92077 1.92256 1.93400 1.87440 1.92437 1.89006 1.91607 1.92190 1.93838 1.87176 1.94951 1.91727 1.91091 1.91802 1.90868 1.85712 1.95141 1.91697 1.91097 1.91720 1.90756 1.85733 1.92164 1.86967 1.95878 1.86970 1.95826 1.88090 2.10465 2.11527 2.06326 2.11323 2.08231 2.08765 2.11099 2.09093 2.08127 2.09593 2.09011 2.09715 2.09769 2.08970 2.09579 2.08526 2.09949 2.09843 3.14019 0.01080 -3.13385 -0.75543 1.34203 -2.81277 3.05806 0.95558 -1.08710 -1.16017 3.02054 0.97786 0.99189 -1.11059 3.12991 -3.09597 -0.99216 1.04618 1.16357 -3.01581 -0.97746 -0.99016 1.11365 -3.13119 -0.97493 -3.10793 1.14186 1.10638 -1.02662 -3.06002 -3.10516 1.04503 -0.98836 0.97318 3.10620 -1.14348 -1.11141 1.02161 3.05512 3.10107 -1.04909 0.98441 0.96221 -1.06516 -3.12624 3.09477 1.06740 -0.99368 -1.15588 3.09994 1.03886 -0.96099 1.06636 3.12717 -3.09388 -1.06653 0.99428 1.15763 -3.09820 -1.03739 2.05567 -1.08575 -2.05289 1.08888 0.00126 -3.14016 -3.14148 -0.00025 -0.00005 3.14118 3.14151 0.00056 0.00009 -3.14087 -0.00004 3.14132 -3.14127 0.00010 -0.00003 -3.14130 3.14093 -0.00034 0.00010 3.14141 -3.14127 0.00004 -0.00007 -3.14138 3.14120 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000017 0.000917 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.699442e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 1.3069 1.2856 1.2774 1.4734 1.0983 1.5264 1.5216 1.5368 1.098 1.0957 1.5368 1.098 1.0955 1.545 1.0955 1.0987 1.5452 1.0956 1.0987 1.1001 1.5181 1.4002 1.403 1.3963 1.088 1.3946 1.0873 1.3951 1.0869 1.3968 1.0869 1.0866 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 128.5834 140.597 90.8174 115.1598 107.2657 110.2451 106.3623 110.3355 110.176 112.2653 110.2048 108.1452 110.0558 110.1534 110.8105 107.3935 110.2598 108.2921 109.782 110.1152 111.0588 107.247 111.7016 109.8496 109.4876 109.8955 109.3577 106.4049 111.8049 109.8333 109.4925 109.8479 109.2967 106.4165 110.1006 107.1249 112.2282 107.1255 112.2024 107.7678 120.5875 121.1961 118.2163 121.079 119.3075 119.6135 120.9509 119.8014 119.2477 120.0879 119.7543 120.1578 120.1889 119.731 120.0801 119.4769 120.2921 120.231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 179.9385 0.6561 -179.5445 -43.2739 76.8924 -161.1577 175.2125 54.7516 -62.2828 -66.4889 173.0502 56.0157 56.8234 -63.6374 179.3281 -177.3885 -56.8501 59.9415 66.671 -172.7907 -55.9991 -56.7308 63.8075 -179.4009 -55.8543 -178.0676 65.4286 63.3915 -58.8218 -175.3256 -177.9139 59.8728 -56.631 55.7642 177.9756 -65.513 -63.6737 58.5377 175.0491 177.6821 -60.1065 56.4049 55.1306 -61.0287 -179.1195 177.3175 61.1582 -56.9325 -66.2276 177.6131 59.5223 -55.0648 61.0942 179.1706 -177.2679 -61.1089 56.9676 66.3256 -177.5154 -59.4389 117.7665 -62.2207 -117.6376 62.3752 0.0574 -179.9298 -179.9908 -0.0113 -0.0033 179.9763 179.9928 0.029 0.0053 -179.9585 -0.0022 179.9852 -179.9817 0.0057 -0.0018 -179.9836 179.9622 -0.0196 0.0058 179.9897 -179.9816 0.0024 -0.0038 -179.9878 179.978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:-.2133,3.0052,-.9746;1.0198,3.2488,-.5638;1.467,1.2458,-.9959;-1.1133,3.8479,-1.0167;-.6329,1.8347,-1.5004;1.9621,2.1278,-.5718;3.1539,2.5062,-1.4418;2.3663,1.8316,.8663;4.1957,1.3756,-1.4195;3.5904,3.4364,-1.054;2.8176,2.7056,-2.4657;3.4024,.7008,.8932;2.783,2.7475,1.3071;1.4739,1.5629,1.4365;4.6359,1.0248,.0203;5.0707,1.6573,-2.0164;3.768,.4825,-1.8955;3.7198,.4991,1.923;2.9289,-.2163,.5219;5.1074,1.9239,.4442;5.6577,-.0973,.0539;6.9322,.1097,.5958;5.3492,-1.3733,-.443;7.8726,-.9221,.6432;7.1911,1.0916,.9863;6.2837,-2.4077,-.3984;4.3682,-1.561,-.8713;7.5512,-2.1859,.1463;8.8556,-.7369,1.0684;6.0228,-3.3877,-.7898;8.2803,-2.9908,.1818; 0.000000 1.322362 0.000000 2.433056 2.097337 0.000000 1.233585 2.261406 3.664612 0.000000 1.350083 2.368186 2.238532 2.125499 0.000000 2.380044 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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= 7.41D-01 5.52D-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= 1.77D+00 7.32D-01. 90 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 3.97D-02 6.49D-02. 90 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 2.39D-04 1.93D-03. 90 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 6.37D-07 9.16D-05. 74 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 6.88D-10 2.72D-06. 9 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 5.13D-13 8.72D-08. 1 vectors produced by pass 7 Test12= 1.28D-14 1.04D-09 XBig12= 4.45D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 534 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 0.021194464 -0.043995594 -0.018453021 0.003415636 0.005599994 0.006360785 -0.002768370 -0.003047112 -0.002332109 -0.018889701 -0.003624648 -0.004186935 -0.001197032 0.042911974 0.017462180 -0.000693627 0.005507665 0.000981080 0.000021045 -0.001515858 -0.001431459 0.000608558 0.000130339 -0.001530505 0.000334974 0.000090864 0.000286313 -0.000747785 -0.000136715 0.000375358 -0.000025941 0.000200197 0.000242428 0.000398012 0.000202006 0.000644211 -0.000802391 -0.000111719 -0.000328227 -0.000932312 -0.000340931 0.002505578 -0.000142603 0.000244481 -0.000218570 -0.000252621 0.000008040 -0.000001336 0.000306701 -0.000014202 -0.000174559 -0.000496517 -0.000088361 -0.000482963 0.000497619 -0.001994618 0.000328842 -0.000006081 0.000011436 -0.000000086 0.000599476 -0.000828096 0.000055098 -0.000124789 -0.000026506 -0.000082033 0.000421723 0.000326511 0.000040895 -0.000225904 -0.000024707 -0.000140343 0.000081225 0.000023626 0.000055514 0.000200020 0.000255430 0.000022775 -0.000358669 -0.000361159 -0.000023882 -0.000327756 0.000426234 -0.000038672 -0.000040590 0.000034406 0.000004833 -0.000029918 0.000117375 0.000052758 -0.000016849 0.000019651 0.000006050 0.043995594 0.007635700 9 -709.538065224 PT3535S 2026-05-19T21:40:18.000 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 0.769934 -0.455587 -0.405790 -0.289554 0.252139 0.040888 0.042092 0.017719 0.019469 -0.053473 0.186159 -0.070937 -0.060091 0.004367 0.001211 0.001453 -0.00000 -19.22909 -19.19830 -14.38863 -10.34951 -10.27498 -10.20802 -10.20619 -10.20513 -10.20271 -10.20211 -10.20195 -10.19607 -10.19554 -10.19483 -10.19431 -10.19416 -1.14319 -1.07513 -0.87059 -0.85012 -0.84268 -0.79055 -0.76680 -0.74918 -0.73426 -0.66043 -0.63831 -0.61504 -0.59952 -0.58591 -0.57172 -0.52285 -0.50743 -0.49486 -0.48223 -0.47118 -0.46169 -0.45736 -0.45016 -0.43493 -0.42465 -0.42349 -0.41162 -0.40314 -0.38504 -0.37801 -0.36907 -0.36704 -0.36301 -0.35465 -0.34975 -0.34335 -0.33700 -0.32416 -0.31834 -0.25532 -0.25193 -0.24775 -0.10495 -0.00789 -0.00520 0.03817 0.06119 0.07637 0.08551 0.10197 0.11475 0.12646 0.13223 0.14285 0.14697 0.14989 0.15973 0.16053 0.16548 0.16906 0.17590 0.18474 0.19184 0.20425 0.21808 0.23641 0.24155 0.24250 0.24943 0.26632 0.27365 0.30061 0.31423 0.32929 0.33719 0.34852 0.43450 0.45853 0.48156 0.49721 0.50634 0.51379 0.51968 0.52798 0.53159 0.54231 0.55475 0.55515 0.56101 0.57513 0.58368 0.59004 0.59674 0.60184 0.60409 0.60657 0.61615 0.62097 0.64078 0.65383 0.65484 0.66497 0.68975 0.71238 0.71703 0.72456 0.74020 0.75373 0.76313 0.77977 0.78360 0.80776 0.82178 0.82483 0.83152 0.83946 0.84660 0.84744 0.85209 0.86713 0.87867 0.88728 0.88947 0.90669 0.91730 0.92667 0.93319 0.93631 0.95488 0.96289 0.96470 0.97930 1.00493 1.02005 1.03403 1.05082 1.07690 1.09364 1.10878 1.11564 1.14916 1.16454 1.17956 1.20168 1.20878 1.25292 1.27533 1.30922 1.31237 1.34124 1.36469 1.37470 1.38759 1.41947 1.42693 1.43520 1.46233 1.47634 1.48189 1.48992 1.50965 1.53206 1.55412 1.58343 1.63333 1.65441 1.66313 1.67055 1.71782 1.72253 1.73342 1.75376 1.79046 1.80254 1.82183 1.83776 1.86404 1.87037 1.88332 1.89683 1.91841 1.92625 1.93198 1.93808 1.96105 1.96397 1.97324 1.97652 2.00062 2.02602 2.03019 2.04761 2.06135 2.06833 2.06954 2.11404 2.12082 2.14143 2.14446 2.17434 2.18522 2.20537 2.26403 2.27688 2.29883 2.30071 2.30712 2.33508 2.37620 2.39098 2.40486 2.44237 2.45522 2.48306 2.50985 2.52523 2.57453 2.57709 2.60454 2.63611 2.64777 2.64964 2.68455 2.69896 2.70870 2.72118 2.73408 2.74492 2.74713 2.75884 2.80280 2.81561 2.90721 2.95510 3.06826 3.09702 3.15978 3.40484 3.69767 3.92827 4.08531 4.11048 4.12586 4.16978 4.22067 4.24618 4.29913 4.32556 4.39455 4.44269 4.54793 4.59716 4.61446 4.71036 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 0.809823 -0.458823 0.158864 -0.408753 -0.317797 0.104322 -0.289723 -0.283125 -0.273959 0.153383 0.167031 -0.275413 0.154252 0.158359 -0.181172 0.155426 0.141986 0.154369 0.140180 0.127838 0.185654 -0.195396 -0.184752 -0.126964 0.125148 -0.130647 0.124602 -0.129690 0.131653 0.131816 0.131508 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 280.782 24.715 264.462 -0.316 2.637 126.106 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0005 -1.3911 -0.3677 5.2034 -121.2867 -94.9466 -91.4492 6.7450 1.8661 -3.0097 -18.7259 7.6142 11.1117 6.7450 1.8661 -3.0097 192.2058 -11.2903 0.1295 6.2548 -29.5059 -3.1614 -16.9714 -2.0808 -1.9611 -12.4285 -6843.8126 -547.2525 -404.1770 199.4871 51.9355 40.5713 -8.3791 2.4190 -2.8921 -1175.3042 -1089.7865 -147.3167 -55.0685 -7.8788 5.0144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -709.5380652 3.663E-9 3.179E-5 -6.3785198,4.1174577,2.261062,9.3814695,-6.5093668,4.1691385 C01 [X(C13H15N1O2)] 1.6190453 -0.9094285 0.8617376 -0.000146881 0.000023593 -0.000133424 -0.000009140 0.000020706 -0.000032886 0.000020469 -0.000002246 0.000013399 0.000102009 -0.000083429 0.000025466 0.000066813 0.000061945 0.000149821 -0.000014928 -0.000031069 -0.000021140 0.000010143 0.000016535 0.000012436 -0.000021029 -0.000006825 -0.000014649 0.000000138 -0.000002793 -0.000003108 0.000001228 -0.000002314 -0.000001246 -0.000006320 -0.000001860 -0.000000596 0.000004002 0.000002854 -0.000003738 -0.000003070 0.000002605 0.000003424 -0.000000767 0.000003389 0.000002131 -0.000001679 -0.000000036 -0.000001220 0.000002357 -0.000000219 0.000001608 0.000000721 0.000000253 -0.000001761 -0.000001001 -0.000000697 -0.000000027 -0.000001759 0.000000041 -0.000002325 -0.000000323 -0.000000077 0.000001121 0.000000341 -0.000000086 0.000000322 -0.000000827 -0.000000946 0.000002074 0.000000590 0.000000380 -0.000000204 -0.000000560 -0.000000495 0.000001459 -0.000000546 -0.000000341 0.000002282 0.000000189 0.000000430 -0.000000135 -0.000000054 0.000000173 -0.000001723 -0.000000050 0.000000423 0.000000747 -0.000000531 -0.000000349 0.000002271 0.000000475 0.000000430 -0.000001080 -0.000000012 0.000000024 0.000000701 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:.0676,3.2313,-1.293;.8878,3.1144,-.2823;1.2966,1.1261,-.7484;-.8639,4.0987,-1.4734;-.2129,2.6714,-2.4063;1.8484,2.0015,-.3805;2.9763,2.3609,-1.344;2.3554,1.747,1.0314;4.0387,1.2506,-1.3553;3.422,3.3075,-1.011;2.5735,2.5245,-2.3498;3.4191,.6379,1.0229;2.7863,2.6807,1.4163;1.5165,1.4829,1.6846;4.5837,.967,.0622;4.8617,1.53,-2.0222;3.603,.3306,-1.7687;3.8051,.4854,2.0369;2.9564,-.3116,.7207;5.0482,1.8967,.4227;5.6499,-.1136,.062;6.9557,.1737,.4777;5.3585,-1.422,-.3524;7.9444,-.8122,.4814;7.2014,1.1827,.8023;6.342,-2.4107,-.3507;4.353,-1.6734,-.681;7.6404,-2.1092,.0668;8.9512,-.5654,.8082;6.0944,-3.4178,-.676;8.4073,-2.879,.0682; Gaussian 16 GINC-A1 ERMJ26 Uncat R 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:.0676,3.2313,-1.293;.8878,3.1144,-.2823;1.2966,1.1261,-.7484;-.8639,4.0987,-1.4734;-.2129,2.6714,-2.4063;1.8484,2.0015,-.3805;2.9763,2.3609,-1.344;2.3554,1.747,1.0314;4.0387,1.2506,-1.3553;3.422,3.3075,-1.011;2.5735,2.5245,-2.3498;3.4191,.6379,1.0229;2.7863,2.6807,1.4163;1.5165,1.4829,1.6846;4.5837,.967,.0622;4.8617,1.53,-2.0222;3.603,.3306,-1.7687;3.8051,.4854,2.0369;2.9564,-.3116,.7207;5.0482,1.8967,.4227;5.6499,-.1136,.062;6.9557,.1737,.4777;5.3585,-1.422,-.3524;7.9444,-.8122,.4814;7.2014,1.1827,.8023;6.342,-2.4107,-.3507;4.353,-1.6734,-.681;7.6404,-2.1092,.0668;8.9512,-.5654,.8082;6.0944,-3.4178,-.676;8.4073,-2.879,.0682; Uncat R 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 1.3069 1.2856 1.2774 1.4734 1.0983 1.5264 1.5216 1.5368 1.098 1.0957 1.5368 1.098 1.0955 1.545 1.0955 1.0987 1.5452 1.0956 1.0987 1.1001 1.5181 1.4002 1.403 1.3963 1.088 1.3946 1.0873 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 31 128.5834 140.597 90.8174 115.1598 107.2657 110.2451 106.3623 110.3355 110.176 112.2653 110.2048 108.1452 110.0558 110.1534 110.8105 107.3935 110.2598 108.2921 109.782 110.1152 111.0588 107.247 111.7016 109.8496 109.4876 109.8955 109.3577 106.4049 111.8049 109.8333 109.4925 109.8479 109.2967 106.4165 110.1006 107.1249 112.2282 107.1255 112.2024 107.7678 120.5875 121.1961 118.2163 121.079 119.3075 119.6135 120.9509 119.8014 119.2477 120.0879 119.7543 120.1578 120.1889 119.731 120.0801 119.4769 120.2921 120.231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 179.9385 0.6561 -179.5445 -43.2739 76.8924 -161.1577 175.2125 54.7516 -62.2828 -66.4889 173.0502 56.0157 56.8234 -63.6374 179.3281 -177.3885 -56.8501 59.9415 66.671 -172.7907 -55.9991 -56.7308 63.8075 -179.4009 -55.8543 -178.0676 65.4286 63.3915 -58.8218 -175.3256 -177.9139 59.8728 -56.631 55.7642 177.9756 -65.513 -63.6737 58.5377 175.0491 177.6821 -60.1065 56.4049 55.1306 -61.0287 -179.1195 177.3175 61.1582 -56.9325 -66.2276 177.6131 59.5223 -55.0648 61.0942 179.1706 -177.2679 -61.1089 56.9676 66.3256 -177.5154 -59.4389 117.7665 -62.2207 -117.6376 62.3752 0.0574 -179.9298 -179.9908 -0.0113 -0.0033 179.9763 179.9928 0.029 0.0053 -179.9585 -0.0022 179.9852 -179.9817 0.0057 -0.0018 -179.9836 179.9622 -0.0196 0.0058 179.9897 -179.9816 0.0024 -0.0038 -179.9878 179.978 -0.006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00229 0.00455 0.00457 0.00514 0.00586 0.01147 0.01598 0.01629 0.01695 0.01721 0.01753 0.02167 0.02369 0.02465 0.02648 0.02746 0.02845 0.03611 0.03899 0.03961 0.03994 0.04014 0.04141 0.04458 0.04914 0.05090 0.05106 0.05614 0.05731 0.06292 0.06673 0.06780 0.07062 0.07434 0.07774 0.07884 0.08847 0.11214 0.11285 0.11801 0.11923 0.12289 0.12570 0.13037 0.13152 0.14874 0.17552 0.18280 0.19097 0.19219 0.19500 0.20010 0.20143 0.20836 0.21427 0.24678 0.24867 0.25051 0.27659 0.28204 0.28633 0.29550 0.31302 0.31698 0.32781 0.32912 0.33057 0.33130 0.33328 0.33804 0.33907 0.33987 0.34121 0.34475 0.35571 0.35902 0.35955 0.36009 0.36168 0.41877 0.42368 0.47235 0.47351 0.49463 0.51218 0.52851 0.73583 Angle between quadratic step and forces= 62.71 degrees. 1 2 0.00016797 0.00000003 0.00000002 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 2.46960 2.42937 2.41385 2.78432 2.07544 2.88440 2.87539 2.90405 2.07489 2.07053 2.90408 2.07492 2.07021 2.91957 2.07023 2.07622 2.91993 2.07035 2.07628 2.07882 2.86872 2.64592 2.65133 2.63864 2.05596 2.63533 2.05479 2.63644 2.05392 2.63962 2.05396 2.05338 2.24420 2.45388 1.58506 2.00992 1.87214 1.92414 1.85637 1.92572 1.92293 1.95940 1.92344 1.88749 1.92084 1.92254 1.93401 1.87437 1.92440 1.89005 1.91606 1.92187 1.93834 1.87181 1.94956 1.91724 1.91092 1.91804 1.90865 1.85712 1.95136 1.91695 1.91100 1.91721 1.90759 1.85732 1.92162 1.86968 1.95875 1.86969 1.95830 1.88090 2.10465 2.11527 2.06326 2.11323 2.08231 2.08765 2.11099 2.09093 2.08126 2.09593 2.09011 2.09715 2.09769 2.08970 2.09579 2.08527 2.09949 2.09843 3.14052 0.01145 -3.13364 -0.75527 1.34203 -2.81273 3.05803 0.95560 -1.08704 -1.16045 3.02030 0.97766 0.99176 -1.11068 3.12987 -3.09601 -0.99222 1.04618 1.16363 -3.01577 -0.97737 -0.99014 1.11365 -3.13114 -0.97484 -3.10787 1.14194 1.10639 -1.02663 -3.06001 -3.10518 1.04498 -0.98840 0.97327 3.10626 -1.14342 -1.11132 1.02168 3.05518 3.10114 -1.04906 0.98445 0.96221 -1.06515 -3.12622 3.09477 1.06741 -0.99366 -1.15589 3.09993 1.03886 -0.96106 1.06629 3.12712 -3.09391 -1.06655 0.99427 1.15760 -3.09823 -1.03741 2.05541 -1.08596 -2.05316 1.08865 0.00100 -3.14037 -3.14143 -0.00020 -0.00006 3.14118 3.14147 0.00051 0.00009 -3.14087 -0.00004 3.14133 -3.14127 0.00010 -0.00003 -3.14131 3.14093 -0.00034 0.00010 3.14141 -3.14127 0.00004 -0.00007 -3.14138 3.14121 -0.00010 -0.00005 -0.00013 -0.00017 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -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 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00028 -0.00022 0.00002 -0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00035 0.00034 -0.00005 0.00017 -0.00004 -0.00006 0.00002 -0.00010 0.00002 -0.00001 0.00004 -0.00008 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00001 0.00003 -0.00006 -0.00005 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -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 -0.00017 -0.00046 -0.00018 0.00010 0.00020 0.00016 -0.00001 -0.00005 -0.00007 0.00018 0.00014 0.00012 0.00008 0.00004 0.00002 0.00011 0.00012 0.00007 -0.00000 -0.00000 -0.00005 0.00003 0.00004 -0.00001 -0.00007 -0.00005 -0.00007 -0.00002 0.00001 -0.00001 0.00004 0.00006 0.00004 -0.00009 -0.00007 -0.00007 -0.00009 -0.00007 -0.00007 -0.00004 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00026 0.00021 0.00027 0.00022 0.00025 0.00021 -0.00004 -0.00004 0.00001 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00028 -0.00022 0.00002 -0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00035 0.00034 -0.00005 0.00017 -0.00004 -0.00006 0.00002 -0.00010 0.00002 -0.00001 0.00004 -0.00008 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00001 0.00003 -0.00006 -0.00005 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -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 -0.00017 -0.00046 -0.00018 0.00010 0.00020 0.00016 -0.00001 -0.00005 -0.00007 0.00018 0.00014 0.00012 0.00008 0.00004 0.00002 0.00011 0.00012 0.00007 -0.00000 -0.00000 -0.00005 0.00003 0.00004 -0.00001 -0.00007 -0.00005 -0.00007 -0.00002 0.00001 -0.00001 0.00004 0.00006 0.00004 -0.00009 -0.00007 -0.00007 -0.00009 -0.00007 -0.00007 -0.00004 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00026 0.00021 0.00027 0.00022 0.00025 0.00021 -0.00004 -0.00004 0.00001 0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.46959 2.42909 2.41362 2.78434 2.07540 2.88441 2.87534 2.90406 2.07488 2.07054 2.90409 2.07493 2.07021 2.91956 2.07023 2.07622 2.91993 2.07035 2.07628 2.07882 2.86872 2.64592 2.65133 2.63864 2.05596 2.63533 2.05479 2.63644 2.05392 2.63962 2.05396 2.05338 2.24422 2.45353 1.58541 2.00987 1.87231 1.92410 1.85631 1.92574 1.92283 1.95942 1.92342 1.88753 1.92076 1.92256 1.93401 1.87440 1.92438 1.89006 1.91609 1.92188 1.93837 1.87176 1.94951 1.91727 1.91092 1.91803 1.90868 1.85712 1.95140 1.91696 1.91099 1.91720 1.90756 1.85732 1.92163 1.86967 1.95878 1.86970 1.95827 1.88090 2.10465 2.11527 2.06326 2.11323 2.08231 2.08765 2.11099 2.09093 2.08126 2.09593 2.09011 2.09715 2.09769 2.08970 2.09579 2.08526 2.09949 2.09843 3.14035 0.01099 -3.13382 -0.75517 1.34223 -2.81257 3.05802 0.95554 -1.08711 -1.16027 3.02044 0.97778 0.99183 -1.11064 3.12989 -3.09590 -0.99210 1.04625 1.16362 -3.01577 -0.97742 -0.99011 1.11369 -3.13115 -0.97491 -3.10791 1.14188 1.10637 -1.02663 -3.06002 -3.10515 1.04504 -0.98836 0.97318 3.10619 -1.14349 -1.11141 1.02161 3.05511 3.10109 -1.04908 0.98442 0.96223 -1.06514 -3.12622 3.09479 1.06742 -0.99365 -1.15586 3.09996 1.03888 -0.96103 1.06633 3.12713 -3.09390 -1.06655 0.99426 1.15762 -3.09821 -1.03740 2.05567 -1.08575 -2.05289 1.08888 0.00126 -3.14016 -3.14147 -0.00024 -0.00005 3.14118 3.14150 0.00054 0.00008 -3.14088 -0.00004 3.14133 -3.14127 0.00010 -0.00003 -3.14130 3.14093 -0.00034 0.00010 3.14141 -3.14127 0.00004 -0.00006 -3.14138 3.14121 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000017 0.000735 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.216662e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 1.3069 1.2856 1.2774 1.4734 1.0983 1.5264 1.5216 1.5368 1.098 1.0957 1.5368 1.098 1.0955 1.545 1.0955 1.0987 1.5452 1.0956 1.0987 1.1001 1.5181 1.4002 1.403 1.3963 1.088 1.3946 1.0873 1.3951 1.0869 1.3968 1.0869 1.0866 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 128.5834 140.597 90.8174 115.1598 107.2657 110.2451 106.3623 110.3355 110.176 112.2653 110.2048 108.1452 110.0558 110.1534 110.8105 107.3935 110.2598 108.2921 109.782 110.1152 111.0588 107.247 111.7016 109.8496 109.4876 109.8955 109.3577 106.4049 111.8049 109.8333 109.4925 109.8479 109.2967 106.4165 110.1006 107.1249 112.2282 107.1255 112.2024 107.7678 120.5875 121.1961 118.2163 121.079 119.3075 119.6135 120.9509 119.8014 119.2477 120.0879 119.7543 120.1578 120.1889 119.731 120.0801 119.4769 120.2921 120.231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 179.9385 0.6561 -179.5445 -43.2739 76.8924 -161.1577 175.2125 54.7516 -62.2828 -66.4889 173.0502 56.0157 56.8234 -63.6374 179.3281 -177.3885 -56.8501 59.9415 66.671 -172.7907 -55.9991 -56.7308 63.8075 -179.4009 -55.8543 -178.0676 65.4286 63.3915 -58.8218 -175.3256 -177.9139 59.8728 -56.631 55.7642 177.9756 -65.513 -63.6737 58.5377 175.0491 177.6821 -60.1065 56.4049 55.1306 -61.0287 -179.1195 177.3175 61.1582 -56.9325 -66.2276 177.6131 59.5223 -55.0648 61.0942 179.1706 -177.2679 -61.1089 56.9676 66.3256 -177.5154 -59.4389 117.7665 -62.2207 -117.6376 62.3752 0.0574 -179.9298 -179.9908 -0.0113 -0.0033 179.9763 179.9928 0.029 0.0053 -179.9585 -0.0022 179.9852 -179.9817 0.0057 -0.0018 -179.9836 179.9622 -0.0196 0.0058 179.9897 -179.9816 0.0024 -0.0038 -179.9878 179.978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1031.6359777387 31 31 31 1.00e+00 60 F 0.000000 1.306858 0.000000 2.497711 2.082715 0.000000 1.285570 2.335832 3.745598 0.000000 1.277353 2.432956 2.723047 1.825150 0.000000 2.348626 1.473401 1.098277 3.598486 2.966726 0.000000 3.036586 2.461120 2.168205 4.217107 3.375809 1.526359 0.000000 3.583232 2.397768 2.161992 4.708326 4.389552 1.521591 2.530805 0.000000 4.438102 3.814920 2.811259 5.671093 4.604301 2.512302 1.536759 2.962474 0.000000 3.367079 2.643936 3.056921 4.382764 3.945130 2.139905 1.097985 2.782777 2.174831 0.000000 2.810002 2.732091 2.480033 3.880981 2.790902 2.162713 1.095678 3.476234 2.181414 1.767861 0.000000 4.829250 3.774157 2.807374 6.045927 5.393184 2.509252 2.960961 1.536774 2.532839 3.356085 3.955930 0.000000 3.877495 2.584153 3.053208 4.866804 4.858804 2.137659 2.785308 1.098001 3.360893 2.586255 3.775338 2.174371 0.000000 3.744579 2.631652 2.468808 4.741500 4.597668 2.154920 3.474822 1.095507 3.956803 3.771715 4.298622 2.184420 1.766074 0.000000 5.230599 4.288387 3.389398 6.468600 5.657437 2.957785 2.550377 2.552104 1.544970 2.824801 3.504937 1.545158 2.828601 3.507995 0.000000 5.139057 4.618442 3.807371 6.299389 5.215597 3.463770 2.169124 3.956396 1.095520 2.501014 2.516391 3.485629 4.177892 4.993269 2.176939 0.000000 4.597749 4.163124 2.644541 5.851403 4.521834 2.792466 2.166856 3.376891 1.098688 3.077166 2.492108 2.814571 4.041589 4.196019 2.172402 1.757028 0.000000 5.709362 4.560817 3.802789 6.868632 6.376909 3.459951 3.954110 2.168977 3.485248 4.171373 4.991735 1.095583 2.498442 2.521289 2.176544 4.322442 3.814125 0.000000 4.995212 4.125875 2.642053 6.233770 5.359204 2.791252 3.377288 2.166955 2.814569 4.039009 4.197399 1.098718 3.076781 2.494503 2.171804 3.813844 2.651040 1.757236 0.000000 5.434230 4.391892 4.005016 6.587627 6.023505 3.300744 2.762144 2.764801 2.144286 2.586541 3.768900 2.144458 2.591884 3.773112 1.100063 2.479270 3.056778 2.478443 3.056379 0.000000 6.647324 5.763415 4.598443 7.907684 6.944204 4.372822 3.904935 3.905864 2.542817 4.221283 4.716002 2.542589 4.224049 4.718781 1.518059 2.768854 2.781899 2.768085 2.779999 2.129285 0.000000 7.741450 6.785644 5.868260 8.964304 8.120659 5.492015 4.892650 4.893342 3.609503 4.952163 5.720510 3.608346 4.954746 5.723234 2.535376 3.531802 4.038803 3.529072 4.036009 2.571077 1.400163 0.000000 7.108544 6.369566 4.811361 8.393645 7.212157 4.903301 4.579145 4.579978 3.144896 5.152868 5.226902 3.145806 5.155225 5.229590 2.545466 3.427703 2.856483 3.429250 2.855651 3.422161 1.403023 2.405522 0.000000 9.030105 8.111590 7.033050 10.272551 9.328281 6.769185 6.171153 6.171665 4.783664 6.296976 6.927909 4.782718 6.299224 6.930595 3.825634 4.610536 5.021693 4.608356 5.018808 3.966122 2.434873 1.396307 2.784610 0.000000 7.712190 6.690997 6.105316 8.873051 8.214822 5.542939 4.883251 4.884119 3.829167 4.699655 5.757872 3.827630 4.702518 5.760752 2.728791 3.684075 4.503866 3.680335 4.501073 2.300047 2.153014 1.087969 3.393212 2.152836 0.000000 8.490457 7.764024 6.174440 9.775369 8.545180 6.297720 5.923075 5.923662 4.440652 6.454487 6.523337 4.441198 6.456563 6.525927 3.830240 4.529247 4.126471 4.530296 4.125098 4.563585 2.434301 2.782505 1.394555 2.411521 3.870462 0.000000 6.541798 5.923691 4.145329 7.820569 6.534637 4.457434 4.314014 4.315343 3.017159 5.077930 4.855290 3.019620 5.080504 4.858403 2.752725 3.509896 2.400366 3.513935 2.402069 3.801031 2.160373 3.395444 1.087349 3.871891 4.297810 2.146826 0.000000 9.365725 8.544332 7.167710 10.641113 9.520757 7.116564 6.612549 6.613011 5.126658 6.949614 7.279016 5.126389 6.951672 7.281628 4.336579 5.032735 5.061867 5.032116 5.059526 4.784730 2.818536 2.418539 2.419705 1.395145 3.401471 1.396827 3.399459 0.000000 9.886724 8.930176 7.992332 11.103828 10.236713 7.645363 6.992425 6.992939 5.666646 6.991449 7.758504 5.665458 6.993684 7.761281 4.688178 5.396776 6.003886 5.394016 6.000807 4.630738 3.414541 2.153447 3.871467 1.086886 2.473325 3.399487 4.958767 2.156696 0.000000 8.995195 8.362661 6.608482 10.273853 8.936150 6.890970 6.600180 6.600834 5.145987 7.244581 7.106981 5.147118 7.246574 7.109617 4.696121 5.273730 4.631611 5.275960 4.631049 5.526877 3.414649 3.869390 2.151643 3.398724 4.957355 1.086909 2.464852 2.157405 4.301258 0.000000 10.427773 9.622188 8.201836 11.705539 10.546935 8.187791 7.677648 7.678077 6.177718 8.018137 8.311259 6.177522 8.020107 8.313917 5.423182 6.031561 6.062765 6.031116 6.060476 5.849508 3.905140 3.404970 3.405103 2.157886 4.300019 2.158754 4.295595 1.086604 2.489270 2.488689 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:-4.2871,.255,-.0001;-3.385,-.6834,-.1155;-2.0376,.6205,-1.0221;-5.5559,.1314,.166;-4.3927,1.528,0;-2.0035,-.2051,-.2987;-1.4311,.2783,1.0312;-1.2177,-1.3745,-.8735;.0467,.6649,.8638;-1.5288,-.5357,1.7616;-2.0154,1.1262,1.4057;.2611,-.9911,-1.0406;-1.3119,-2.2246,-.1851;-1.6554,-1.6809,-1.8299;.8806,-.501,.2873;.4608,.9782,1.8285;.1249,1.5337,.1958;.8268,-1.8488,-1.4208;.3514,-.1996,-1.7973;.812,-1.3333,1.0034;2.3471,-.1388,.137;3.3298,-.8351,.8512;2.756,.8973,-.7161;4.6815,-.5105,.7209;3.0324,-1.6416,1.5181;4.1047,1.2258,-.8501;2.0144,1.4554,-1.2825;5.0739,.5222,-.1312;5.4263,-1.065,1.2857;4.3994,2.0323,-1.5165;6.1249,.7777,-.2351; 1.9338430 0.1979494 0.1939026 1 -709.538065224 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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= 1.70D+02 5.98D+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= 7.99D+01 3.94D+00. 93 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 9.72D-01 2.61D-01. 93 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 3.33D-03 8.11D-03. 93 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 5.21D-06 2.59D-04. 68 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 5.05D-09 6.45D-06. 11 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 3.99D-12 2.71D-07. 3 vectors produced by pass 7 Test12= 1.28D-14 1.04D-09 XBig12= 3.27D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.52D-15 Solved reduced A of dimension 547 with 96 vectors. Isotropic polarizability for W= 0.000000 140.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1613.900S 2026-05-19T21:42:00.000 -19.22909 -19.19830 -14.38863 -10.34951 -10.27498 -10.20802 -10.20619 -10.20513 -10.20271 -10.20211 -10.20195 -10.19607 -10.19554 -10.19483 -10.19431 -10.19416 -1.14319 -1.07513 -0.87059 -0.85012 -0.84268 -0.79055 -0.76680 -0.74918 -0.73426 -0.66043 -0.63831 -0.61504 -0.59952 -0.58591 -0.57172 -0.52285 -0.50743 -0.49486 -0.48223 -0.47118 -0.46169 -0.45736 -0.45016 -0.43493 -0.42465 -0.42349 -0.41162 -0.40314 -0.38504 -0.37801 -0.36907 -0.36704 -0.36301 -0.35465 -0.34975 -0.34335 -0.33700 -0.32416 -0.31834 -0.25532 -0.25193 -0.24775 -0.10495 -0.00789 -0.00520 0.03817 0.06119 0.07637 0.08551 0.10197 0.11475 0.12646 0.13223 0.14285 0.14697 0.14989 0.15973 0.16053 0.16548 0.16906 0.17590 0.18474 0.19184 0.20425 0.21808 0.23641 0.24155 0.24250 0.24943 0.26632 0.27365 0.30061 0.31423 0.32929 0.33719 0.34852 0.43450 0.45853 0.48156 0.49721 0.50634 0.51379 0.51968 0.52798 0.53159 0.54231 0.55475 0.55515 0.56101 0.57513 0.58368 0.59004 0.59674 0.60184 0.60409 0.60657 0.61615 0.62097 0.64078 0.65383 0.65484 0.66497 0.68975 0.71238 0.71703 0.72456 0.74020 0.75373 0.76313 0.77977 0.78360 0.80776 0.82178 0.82483 0.83152 0.83946 0.84660 0.84744 0.85209 0.86713 0.87867 0.88728 0.88947 0.90669 0.91730 0.92667 0.93319 0.93631 0.95488 0.96289 0.96470 0.97930 1.00493 1.02005 1.03403 1.05082 1.07690 1.09364 1.10878 1.11564 1.14916 1.16454 1.17956 1.20168 1.20878 1.25292 1.27533 1.30922 1.31237 1.34124 1.36469 1.37470 1.38759 1.41947 1.42693 1.43520 1.46233 1.47634 1.48189 1.48992 1.50965 1.53206 1.55412 1.58343 1.63333 1.65441 1.66313 1.67055 1.71782 1.72253 1.73342 1.75376 1.79046 1.80254 1.82183 1.83776 1.86404 1.87037 1.88332 1.89683 1.91841 1.92625 1.93198 1.93808 1.96105 1.96397 1.97324 1.97652 2.00062 2.02602 2.03019 2.04761 2.06135 2.06833 2.06954 2.11404 2.12082 2.14143 2.14446 2.17434 2.18522 2.20537 2.26403 2.27688 2.29883 2.30071 2.30712 2.33508 2.37620 2.39098 2.40486 2.44237 2.45522 2.48306 2.50985 2.52523 2.57453 2.57709 2.60454 2.63611 2.64777 2.64964 2.68455 2.69896 2.70870 2.72118 2.73408 2.74492 2.74713 2.75884 2.80280 2.81561 2.90721 2.95510 3.06826 3.09702 3.15978 3.40484 3.69767 3.92827 4.08531 4.11048 4.12586 4.16978 4.22067 4.24618 4.29913 4.32556 4.39455 4.44269 4.54793 4.59716 4.61446 4.71036 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 0.809823 -0.458822 0.158864 -0.408752 -0.317797 0.104322 -0.289724 -0.283125 -0.273960 0.153383 0.167031 -0.275413 0.154252 0.158359 -0.181172 0.155426 0.141986 0.154369 0.140180 0.127838 0.185653 -0.195396 -0.184752 -0.126963 0.125149 -0.130647 0.124602 -0.129690 0.131653 0.131815 0.131508 -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 0.809823 -0.458822 -0.408752 -0.317797 0.263186 0.030691 0.029486 0.023452 0.019136 -0.053335 0.185653 -0.070248 -0.060151 0.004689 0.001169 0.001819 0.00000 197.717 3.932 119.610 0.909 -17.449 102.815 260.587 19.229 217.585 1.131 -45.002 164.770 -3.0934 -2.1937 -0.0005 0.0001 0.0007 6.3451 33.4670 41.7872 60.1090 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 33.4427 41.7849 60.1071 73.3699 104.7258 127.7894 198.6331 231.7763 239.9004 282.3482 310.0121 341.8086 401.6243 417.5583 458.5381 470.5833 483.3820 509.4422 546.9856 612.3020 635.0058 635.5735 663.7276 716.5573 775.4912 796.0465 813.0152 859.3675 866.0405 910.0767 917.7921 932.5750 939.2597 966.0401 992.8805 997.2462 1017.4908 1027.4196 1038.3637 1063.4995 1081.6285 1090.2242 1108.7294 1110.5900 1156.7754 1179.6191 1202.1905 1225.7706 1231.0930 1258.5397 1280.4371 1299.5354 1326.5203 1346.6459 1357.6235 1364.5163 1370.1125 1380.9769 1396.8258 1410.8045 1414.2418 1426.6485 1440.0616 1503.8334 1514.5757 1521.2787 1526.0722 1540.3527 1548.0530 1643.5380 1665.7343 1808.2143 3013.5982 3038.9892 3042.5344 3044.8362 3047.8445 3055.1005 3094.5255 3096.9992 3100.8274 3105.4164 3171.4675 3175.5379 3187.0353 3196.0256 3208.4178 5.0428 5.0794 5.5626 5.9821 5.4280 5.4432 5.5103 1.9765 4.7811 4.2944 2.5462 4.1602 6.3839 2.9905 2.8412 2.8117 2.4260 4.7540 3.2462 6.3986 8.4941 7.6423 4.4509 1.7836 1.9381 2.7574 1.4398 1.2466 2.7215 2.5355 1.5231 3.3902 1.4903 1.3495 1.5793 1.5154 6.0603 2.6396 2.2532 2.1409 1.9889 3.7775 1.9147 1.7689 2.0391 1.9042 1.1086 1.1419 2.3321 1.3296 1.6240 1.2899 1.8131 1.3246 1.3512 1.3106 1.8294 1.3932 1.2895 2.6607 1.4719 1.5718 2.2056 2.1083 1.0839 1.0939 1.0930 1.1125 2.1257 5.2880 5.4554 12.1265 1.0826 1.0669 1.0810 1.0675 1.0618 1.0661 1.0965 1.0975 1.1032 1.1041 1.0865 1.0867 1.0898 1.0940 1.0979 0.0033 0.0052 0.0118 0.0190 0.0351 0.0524 0.1281 0.0626 0.1621 0.2017 0.1442 0.2864 0.6067 0.3072 0.3520 0.3668 0.3340 0.7269 0.5722 1.4134 2.0180 1.8189 1.1553 0.5396 0.6867 1.0295 0.5607 0.5424 1.2026 1.2373 0.7559 1.7372 0.7746 0.7420 0.9173 0.8880 3.6966 1.6416 1.4314 1.4266 1.3709 2.6454 1.3867 1.2855 1.6076 1.5611 0.9440 1.0109 2.0825 1.2408 1.5687 1.2835 1.8797 1.4153 1.4674 1.4378 2.0234 1.5654 1.4824 3.1202 1.7345 1.8849 2.6949 2.8092 1.4650 1.4916 1.4997 1.5552 3.0013 8.4159 8.9184 23.3607 5.7927 5.8056 5.8957 5.8310 5.8113 5.8626 6.1866 6.2020 6.2500 6.2735 6.4389 6.4564 6.5221 6.5838 6.6591 1.2010 1.0223 0.4825 0.8901 0.7243 2.1024 1.7934 0.0793 0.5359 2.2093 0.6186 3.2086 9.3639 0.0062 1.0362 0.2883 1.2230 2.8216 8.3095 1.2497 15.2044 9.4687 1.7953 24.7484 25.6908 0.6196 0.5683 0.0040 0.7729 0.9912 3.7065 30.4458 6.4873 0.0096 1.3472 0.9407 0.0877 50.4719 12.7393 0.8022 44.6624 129.7922 0.5838 4.7230 6.3002 4.9964 0.0717 0.0768 0.1804 1.9746 10.9224 0.1366 2.8391 1.4676 0.9838 17.6854 7.1684 0.5178 0.2643 71.6616 11.0946 3.5365 11.4967 5.3185 0.1883 4.9017 8.2056 2.3555 12.8584 1.6387 6.7571 485.2190 8.8513 12.3316 3.2497 18.5995 3.0617 49.8434 42.2432 8.8615 7.1117 47.6498 10.0680 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