Gaussian 16 GINC-A2 ERMJ26 Fragmented 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 87 87 87 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)] 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)] 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:.0113,3.3518,-.9354;2.226,3.9256,.8378;.2284,3.1374,.9692;.2125,3.7599,-2.0091;-.2965,2.8451,.1469;3.1484,3.1498,.6278;3.6191,2.7999,-.7702;3.8382,2.3854,1.739;3.4738,1.2769,-1.0036;4.678,3.082,-.863;3.0416,3.3737,-1.5005;3.6688,.8691,1.4908;4.9082,2.6391,1.7326;3.4146,2.6875,2.701;4.1838,.4523,.0942;3.8826,1.0189,-1.9874;2.4086,1.0207,-1.0299;4.1984,.3065,2.2684;2.6058,.616,1.5766;5.2577,.6895,.0496;4.0193,-1.0414,-.1258;5.1243,-1.8823,-.3006;2.7392,-1.6148,-.1431;4.955,-3.2575,-.4867;6.1266,-1.4591,-.2908;2.5613,-2.9863,-.3267;1.8737,-.9764,-.0181;3.6744,-3.8142,-.4995;5.8263,-3.8933,-.6216;1.5535,-3.3922,-.3384;3.5441,-4.8832,-.6441; g16 Output=Unc_TS2_Conf1_3_Fragmented_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 Fragmented nitrene Add virtual bond connecting atoms H3 and O2 Dist= 4.07D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 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 4 5 3 6 5 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 1.1662 1.234 2.1515 1.2235 1.0184 1.516 1.5148 1.5476 1.0997 1.0937 1.5458 1.0996 1.0938 1.5457 1.0962 1.0959 1.5458 1.0962 1.096 1.1007 1.5187 1.3995 1.4028 1.398 1.088 1.3951 1.0828 1.3964 1.087 1.3979 1.0865 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 3 2 1 2 2 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 2 3 5 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 6 5 3 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 31 118.5627 122.3091 117.4951 122.5948 122.5067 114.7447 109.6981 108.5167 109.3177 109.2759 111.4651 108.5097 109.1028 108.8122 109.2346 109.3909 111.6989 108.5544 112.0065 109.3936 108.963 109.9067 109.8019 106.617 111.902 109.6688 108.6776 109.9708 109.367 107.1272 110.1702 107.7243 111.8425 107.6693 111.1007 108.1626 121.5712 120.1755 118.2495 120.7989 119.5064 119.6947 121.325 119.1403 119.5333 120.2957 119.6539 120.0504 119.7941 119.1405 121.0644 119.5366 120.2265 120.2369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 4 4 1 1 5 5 2 2 -1 -2 185.8936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8339 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 6 3 3 2 2 2 2 8 8 8 2 2 2 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 2 2 2 3 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 3 6 6 5 7 7 7 7 7 7 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 5 7 8 1 9 10 11 9 10 11 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 -75.3651 90.1912 -85.0615 -24.4827 -120.0851 120.595 2.4194 55.5072 -63.8126 178.0118 119.3939 -121.3199 -2.967 -56.2029 63.0834 -178.5637 -53.8014 -175.9159 67.8824 65.0513 -57.0633 -173.2649 -175.0215 62.8639 -53.3378 55.465 177.7832 -65.4117 -63.4613 58.857 175.6621 176.3315 -61.3503 55.4549 54.9679 -62.2174 179.0536 176.7889 59.6036 -59.1254 -66.2331 176.5816 57.8526 -55.9577 61.2618 179.5289 -178.1033 -60.8839 57.3832 64.5183 -178.2623 -59.9952 120.3615 -60.3606 -116.0757 63.2021 1.8929 -178.8292 179.2583 -0.717 -0.0331 179.9916 -179.1925 1.2327 0.109 -179.4657 -0.0619 179.9414 179.9134 -0.0834 -0.0897 -179.7303 179.4835 -0.1572 0.0822 -179.9934 -179.9211 0.0034 -0.0074 -179.9318 179.6262 -0.2982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1026.9372827013 31 1.00e+00 60 F Berny optimization. local minimum Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00314 0.00335 0.00421 0.00557 0.00785 0.00987 0.01515 0.01650 0.01723 0.01755 0.01867 0.01947 0.02245 0.02421 0.02487 0.02665 0.02749 0.02837 0.03366 0.03570 0.03911 0.04013 0.04151 0.04219 0.04678 0.04963 0.05045 0.05395 0.06172 0.06295 0.06859 0.07130 0.07461 0.07720 0.08031 0.08061 0.08370 0.11206 0.11378 0.11902 0.12352 0.12584 0.12862 0.13260 0.13951 0.16741 0.17516 0.18331 0.19155 0.19260 0.19473 0.20329 0.21902 0.22575 0.24057 0.24624 0.25617 0.26776 0.28075 0.29389 0.31118 0.31626 0.33006 0.33065 0.33092 0.33298 0.33661 0.34131 0.34423 0.34552 0.35416 0.35647 0.35912 0.36003 0.36161 0.36852 0.40681 0.41811 0.42546 0.46229 0.47153 0.47165 0.51075 0.83524 0.98824 1.07317 -5.34221283e-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 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 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 2.23132 2.29452 3.69052 2.31251 1.93182 2.86125 2.86699 2.92339 2.07761 2.06606 2.92200 2.07868 2.06653 2.91862 2.07020 2.07439 2.91762 2.07029 2.06956 2.07973 2.87078 2.64535 2.65287 2.63880 2.05631 2.63570 2.05442 2.63639 2.05408 2.63989 2.05386 2.05362 1.98143 2.53986 2.13129 2.13003 2.14621 2.00473 1.90158 1.90424 1.90474 1.90428 1.95343 1.89506 1.93656 1.87868 1.90996 1.90298 1.94617 1.88758 1.94976 1.91440 1.90590 1.91989 1.90863 1.86316 1.96238 1.91177 1.90520 1.91874 1.90525 1.85748 1.92617 1.87228 1.94902 1.87710 1.95114 1.88442 2.10382 2.11142 2.06793 2.11198 2.08349 2.08772 2.10524 2.09669 2.08124 2.09485 2.09052 2.09781 2.10048 2.08668 2.09602 2.08588 2.09880 2.09850 3.24243 3.17224 -0.77232 2.27644 -0.78981 -0.18612 -2.10010 2.10568 0.03756 0.97184 -1.10557 3.10950 2.14314 -2.05919 -0.01173 -0.92808 1.15278 -3.08294 -0.99071 -3.12425 1.12278 1.08667 -1.04687 -3.08302 -3.09877 1.05087 -0.98528 0.88966 3.02845 -1.22731 -1.17654 0.96225 2.98967 3.02361 -1.12079 0.90664 0.98984 -1.05023 -3.11169 3.12023 1.08016 -0.98130 -1.12206 3.12106 1.05959 -0.93270 1.10437 -3.11315 -3.06755 -1.03048 1.03519 1.18424 -3.06187 -0.99621 2.01939 -1.11470 -2.09610 1.05300 -0.03480 3.11430 -3.13439 0.00737 -0.00012 -3.14155 3.13438 -0.01102 0.00014 3.13793 0.00026 -3.14095 -3.14150 0.00048 -0.00031 3.14066 -3.13813 0.00284 -0.00042 -3.14126 3.14078 -0.00005 0.00045 3.14128 -3.14051 0.00032 0.00001 -0.00002 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 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00024 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 0.00001 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 -0.00015 0.00024 0.00001 -0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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1.95343 1.89505 1.93657 1.87866 1.90997 1.90297 1.94617 1.88758 1.94978 1.91440 1.90591 1.91988 1.90862 1.86317 1.96236 1.91178 1.90521 1.91876 1.90524 1.85746 1.92616 1.87228 1.94901 1.87709 1.95117 1.88441 2.10381 2.11142 2.06793 2.11198 2.08348 2.08772 2.10523 2.09670 2.08125 2.09485 2.09053 2.09781 2.10049 2.08669 2.09601 2.08588 2.09880 2.09850 3.24244 3.17230 -0.77276 2.27679 -0.78949 -0.18613 -2.10023 2.10554 0.03745 0.97174 -1.10569 3.10941 2.14321 -2.05913 -0.01168 -0.92803 1.15281 -3.08292 -0.99064 -3.12417 1.12285 1.08675 -1.04678 -3.08294 -3.09870 1.05095 -0.98521 0.88970 3.02850 -1.22726 -1.17649 0.96231 2.98973 3.02367 -1.12072 0.90670 0.98984 -1.05021 -3.11167 3.12022 1.08017 -0.98128 -1.12208 3.12106 1.05960 -0.93275 1.10432 -3.11320 -3.06762 -1.03055 1.03512 1.18419 -3.06193 -0.99626 2.01919 -1.11485 -2.09628 1.05285 -0.03498 3.11415 -3.13435 0.00741 -0.00012 -3.14155 3.13434 -0.01108 0.00014 3.13791 0.00026 -3.14094 -3.14149 0.00048 -0.00031 3.14065 -3.13811 0.00285 -0.00042 -3.14126 3.14078 -0.00006 0.00045 3.14128 -3.14051 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001487 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.823448e-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 1 1 2 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 4 5 3 6 5 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 1.1808 1.2142 1.9529 1.2237 1.0223 1.5141 1.5171 1.547 1.0994 1.0933 1.5463 1.1 1.0936 1.5445 1.0955 1.0977 1.5439 1.0955 1.0952 1.1005 1.5192 1.3999 1.4038 1.3964 1.0882 1.3948 1.0872 1.3951 1.087 1.397 1.0869 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 1 2 2 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 2 3 5 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 6 5 3 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 31 113.5275 145.5234 122.1138 122.0414 122.9687 114.8624 108.9523 109.1048 109.1338 109.1073 111.9234 108.5789 110.9566 107.6402 109.4327 109.033 111.5073 108.1505 111.7132 109.6871 109.2001 110.0018 109.3565 106.7514 112.4361 109.5364 109.1598 109.9359 109.1627 106.4256 110.3612 107.2738 111.6709 107.5501 111.7921 107.9694 120.54 120.9752 118.4835 121.0076 119.3749 119.6175 120.6215 120.1317 119.2465 120.0262 119.7782 120.1955 120.3489 119.5581 120.093 119.5123 120.2525 120.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 4 1 5 2 -1 185.7777 -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 6 3 3 2 2 2 2 8 8 8 2 2 2 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 2 2 2 3 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 3 6 6 5 7 7 7 7 7 7 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 5 7 8 1 9 10 11 9 10 11 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 -44.2506 130.4304 -45.2527 -10.6641 -120.3268 120.6465 2.1522 55.6821 -63.3447 178.161 122.7926 -117.9829 -0.6721 -53.1748 66.0496 -176.6396 -56.7636 -179.0065 64.3305 62.2616 -59.9813 -176.6443 -177.5465 60.2106 -56.4524 50.974 173.5175 -70.3195 -67.4109 55.1326 171.2956 173.2401 -64.2165 51.9465 56.7137 -60.1735 -178.2868 178.7759 61.8887 -56.2246 -64.2895 178.8233 60.71 -53.4399 63.2758 -178.3703 -175.7577 -59.0421 59.3118 67.852 -175.4323 -57.0784 115.7025 -63.8675 -120.0974 60.3326 -1.9937 178.4363 -179.5874 0.4221 -0.0069 -179.9973 179.5868 -0.6314 0.0081 179.7899 0.015 -179.9629 -179.9945 0.0275 -0.0177 179.9463 -179.8013 0.1626 -0.0241 -179.981 179.9537 -0.0031 0.0255 179.9824 -179.9382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:.0113,3.3518,-.9354;2.226,3.9256,.8378;.2284,3.1374,.9692;.2125,3.76,-2.0091;-.2965,2.8451,.1469;3.1484,3.1497,.6278;3.6191,2.7999,-.7702;3.8382,2.3854,1.739;3.4738,1.2769,-1.0036;4.6779,3.082,-.863;3.0416,3.3737,-1.5005;3.6687,.8691,1.4908;4.9082,2.6391,1.7326;3.4146,2.6876,2.701;4.1838,.4523,.0942;3.8826,1.0189,-1.9874;2.4086,1.0207,-1.0299;4.1984,.3065,2.2684;2.6058,.616,1.5766;5.2577,.6895,.0496;4.0193,-1.0414,-.1258;5.1243,-1.8823,-.3006;2.7392,-1.6148,-.1431;4.9549,-3.2575,-.4866;6.1266,-1.4591,-.2908;2.5613,-2.9863,-.3267;1.8737,-.9764,-.0181;3.6744,-3.8142,-.4995;5.8263,-3.8933,-.6216;1.5535,-3.3922,-.3384;3.5441,-4.8832,-.6441; 0.000000 2.894592 0.000000 1.928814 2.151464 0.000000 1.166207 3.490976 3.042681 0.000000 1.233997 2.829876 1.018420 2.396757 0.000000 3.510827 1.223457 2.939844 3.993176 3.491637 0.000000 3.653518 2.406956 3.825640 3.749904 4.021819 1.516009 0.000000 4.767734 2.404880 3.766754 5.392903 4.454429 1.514817 2.552538 0.000000 4.037154 3.458828 4.229136 4.220494 4.242416 2.504995 1.547608 2.980500 0.000000 4.675037 3.101019 4.812260 4.659809 5.081478 2.136969 1.099732 2.821435 2.174441 0.000000 3.082639 2.537256 3.750847 2.900298 3.759834 2.142771 1.093704 3.479309 2.197739 1.780248 0.000000 5.042524 3.442415 4.153691 5.705459 4.629690 2.493356 2.973599 1.545802 2.535048 3.384622 3.951484 0.000000 5.621890 3.106405 4.767695 6.107906 5.444788 2.139663 2.819831 1.099635 3.376388 2.643160 3.804874 2.174263 0.000000 5.024641 2.533185 3.654197 5.795598 4.507844 2.140701 3.478999 1.093750 3.964568 3.801805 4.273513 2.199093 1.780706 0.000000 5.184261 4.055823 4.860042 5.579929 5.079488 2.938186 2.564595 2.561556 1.545734 2.841789 3.518822 1.545777 2.826862 3.519015 0.000000 4.640784 4.379006 5.155862 4.580863 5.035471 3.452437 2.173321 3.969300 1.096176 2.480629 2.547471 3.487991 4.185147 4.998502 2.178244 0.000000 3.345152 3.458377 3.637311 3.644902 3.468590 2.797888 2.167536 3.401890 1.095854 3.070296 2.481633 2.822221 4.061831 4.208354 2.176664 1.757711 0.000000 6.088449 4.362863 5.046016 6.790466 5.581132 3.446412 3.973046 2.175266 3.488938 4.211730 4.995015 1.096182 2.496326 2.543778 2.179103 4.326520 3.819948 0.000000 4.530565 3.412283 3.518291 5.335723 3.928915 2.759432 3.362073 2.162403 2.801426 4.040636 4.154943 1.096049 3.068884 2.491920 2.171274 3.807244 2.645150 1.763686 0.000000 5.965130 4.503851 5.668429 6.254628 5.958631 3.291838 2.794789 2.782948 2.153320 2.625466 3.810373 2.152635 2.599110 3.797228 1.100708 2.479684 3.064696 2.488280 3.060988 0.000000 6.001628 5.368020 5.747367 6.410275 5.814259 4.346488 3.915440 3.905517 2.538233 4.240218 4.726347 2.527102 4.217760 4.718219 1.518719 2.780053 2.768386 2.753366 2.764668 2.135470 0.000000 7.344482 6.589981 7.125959 7.673337 7.206511 5.485206 4.940550 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0.000000 3.430313 5.091985 4.877231 2.596741 4.477244 4.442874 4.344021 4.264749 3.039214 5.087122 4.902400 2.976360 5.052645 4.761775 2.755376 3.537106 2.432886 3.486436 2.328744 3.805189 2.164464 3.400199 1.087150 3.876009 4.302789 2.146824 0.000000 6.795161 8.041094 8.123454 5.943360 7.779971 7.099355 6.607453 6.619855 5.108117 6.919070 7.281257 5.119426 6.983210 7.280895 4.334773 4.999245 5.052976 5.054784 5.018053 4.786961 2.815654 2.417835 2.421939 1.395116 3.401175 1.396970 3.400908 0.000000 8.206238 8.744023 9.188509 7.538822 9.037023 7.631787 6.974676 7.037521 5.638061 6.945557 7.741794 5.680397 7.066628 7.822931 4.688649 5.345200 5.985523 5.439472 5.981259 4.635666 3.413969 2.153850 3.875904 1.086974 2.474003 3.400243 4.962975 2.157144 0.000000 5.551075 7.552589 7.218607 4.511770 6.668545 6.872165 6.610704 6.567092 5.143503 7.233170 7.131783 5.117177 7.235107 7.040416 4.693173 5.267047 4.638568 5.270299 4.568961 5.526999 3.411543 3.868869 2.149927 3.399157 4.957017 1.086857 2.462052 2.157628 4.301966 0.000000 7.666861 9.088911 9.093576 6.747789 8.689389 8.170449 7.671366 7.684576 6.158242 7.986398 8.311993 6.170831 8.051814 8.312494 5.421499 5.996022 6.053163 6.055517 6.018034 5.852024 3.902381 3.404342 3.406919 2.157544 4.299830 2.159029 4.296255 1.086728 2.489319 2.489149 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 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IDoAtm=1111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=686855044. 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= 2.50D-01 9.69D-02. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.28D-14 1.04D-09 XBig12= 2.65D-02 8.04D-02. 90 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 7.95D-04 4.96D-03. 90 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 5.33D-06 3.11D-04. 90 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 8.76D-09 1.24D-05. 78 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 8.27D-12 3.24D-07. 5 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 5.97D-15 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 533 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 -0.005267418 -0.010258076 0.033492525 0.004248001 -0.000888827 0.000598979 -0.001130064 -0.000414287 -0.003067265 0.002083123 0.003779537 -0.016566867 0.002905254 0.005632146 -0.014867401 -0.002286557 0.002845113 0.000137585 -0.000508953 0.000224430 -0.000353588 -0.000281136 -0.000312678 0.000082086 0.002890373 0.001285701 -0.000720160 -0.000019353 -0.000387460 -0.000149899 -0.000084016 -0.000060426 0.000225157 0.002865870 0.001296553 0.000277345 -0.000122166 -0.000297512 0.000134386 0.000177560 0.000086996 -0.000009138 -0.001164401 -0.000729944 -0.000123382 -0.000447927 -0.000262590 0.000265792 -0.000751488 0.000129958 0.000555127 -0.000769956 -0.000270365 -0.000206206 -0.000660453 -0.000923941 0.000398431 -0.000412065 0.000217138 0.000067842 -0.000709658 -0.000830861 -0.000041286 -0.000470320 -0.000460022 0.000010036 0.001691327 -0.001815618 -0.000782668 -0.000340876 0.000466540 0.000123186 -0.000010221 0.000014360 -0.000000561 0.001674375 0.002574788 -0.000160239 -0.003201460 0.000651937 0.000646799 -0.000433357 0.000246239 0.000117262 -0.000093285 0.000004426 0.000004577 0.000533164 -0.001512514 -0.000069438 0.000096084 -0.000030739 -0.000019017 0.033492525 0.004533724 7 -709.661288505 PT5433S 2026-05-19T21:42:43.000 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 0.649709 -0.472869 -0.399311 -0.273661 0.455762 -0.015847 -0.020465 0.034887 0.031554 -0.057685 0.187117 -0.072838 -0.054091 0.003469 0.003972 0.000298 -0.00000 -19.19983 -19.16082 -14.34692 -10.32549 -10.29225 -10.20679 -10.20580 -10.20451 -10.20278 -10.20213 -10.19659 -10.19013 -10.18929 -10.18884 -10.18826 -10.18577 -1.10112 -1.05733 -0.93133 -0.86360 -0.83800 -0.77051 -0.76749 -0.74260 -0.71249 -0.64041 -0.62127 -0.60281 -0.58585 -0.57431 -0.54554 -0.51719 -0.50184 -0.48088 -0.47713 -0.46586 -0.45845 -0.45263 -0.44771 -0.44462 -0.43298 -0.43116 -0.41791 -0.40972 -0.40345 -0.38364 -0.37422 -0.36402 -0.36213 -0.34986 -0.33804 -0.33261 -0.32271 -0.31395 -0.29101 -0.26088 -0.24892 -0.24240 -0.03901 -0.00184 0.00051 0.02167 0.06707 0.07794 0.08684 0.09356 0.11694 0.12424 0.12854 0.14103 0.14679 0.15671 0.16434 0.16764 0.17045 0.17350 0.18037 0.18559 0.19414 0.21515 0.22785 0.23410 0.24315 0.24924 0.26822 0.27532 0.30400 0.30869 0.33194 0.33872 0.35018 0.37164 0.43932 0.46445 0.47182 0.50821 0.51384 0.52435 0.53377 0.54011 0.54677 0.55510 0.56107 0.56645 0.57462 0.58505 0.59664 0.59781 0.60447 0.60886 0.61008 0.62025 0.62214 0.62554 0.64094 0.65554 0.66469 0.67863 0.69565 0.70374 0.71919 0.73431 0.74313 0.76399 0.77076 0.78259 0.79921 0.81729 0.82520 0.83147 0.84213 0.84665 0.84990 0.85266 0.85549 0.87799 0.88347 0.88774 0.89844 0.90301 0.91589 0.92756 0.93943 0.94518 0.95731 0.97105 0.98322 0.99388 1.00578 1.02421 1.04227 1.06084 1.09025 1.09273 1.11864 1.13313 1.14605 1.18101 1.18650 1.21070 1.25191 1.26085 1.27007 1.31240 1.33091 1.34743 1.36161 1.41900 1.42462 1.43347 1.43504 1.44625 1.45506 1.46514 1.47933 1.49737 1.50456 1.51298 1.51507 1.52038 1.56648 1.60677 1.66963 1.67935 1.70539 1.71653 1.73175 1.74709 1.76361 1.79545 1.80199 1.81526 1.83253 1.84870 1.87502 1.88947 1.90778 1.92165 1.92717 1.94360 1.95207 1.95966 1.96973 1.97855 2.01208 2.02080 2.03088 2.03315 2.03601 2.04590 2.07622 2.09591 2.10814 2.13945 2.14371 2.14917 2.18212 2.20669 2.20826 2.25217 2.28979 2.30721 2.31125 2.32593 2.33668 2.35550 2.40093 2.41655 2.44133 2.46803 2.47780 2.53271 2.54894 2.58316 2.59405 2.62398 2.64115 2.66603 2.66870 2.71300 2.73603 2.75046 2.76565 2.76786 2.81013 2.91987 2.95180 2.95522 2.96915 2.98316 3.01777 3.07448 3.14755 3.41072 3.78383 4.06425 4.09279 4.11928 4.12714 4.17514 4.25115 4.27309 4.33293 4.37066 4.40490 4.53992 4.54790 4.62500 4.64544 4.71689 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 0.632617 -0.469920 0.399356 -0.422796 -0.636625 0.457474 -0.339473 -0.350694 -0.285772 0.156402 0.169340 -0.287839 0.160089 0.168699 -0.181337 0.157056 0.162333 0.156404 0.166001 0.123573 0.177920 -0.195192 -0.201057 -0.127858 0.120777 -0.136148 0.163630 -0.129002 0.128567 0.134237 0.129238 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 238.228 1.531 201.185 4.930 -30.869 192.444 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7579 -3.2214 -0.4099 3.6926 -100.1926 -92.3038 -94.3415 4.8208 0.3430 1.7119 -4.5800 3.3088 1.2712 4.8208 0.3430 1.7119 54.4657 -14.9681 3.7151 8.0878 -2.7036 -2.8119 -18.3541 -3.5908 1.7580 -2.2239 -3807.5528 -1259.8688 -410.9333 28.0674 -7.1011 46.8178 8.1456 -8.7697 1.8024 -846.5868 -744.9746 -284.4557 44.9279 -10.8107 4.5607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -709.6612885 7.745E-9 5.053E-6 -0.2354448,-0.6446414,0.8800862,4.4004424,1.9492303,0.1212863 C01 [X(C13H15N1O2)] 1.4311994 -0.2476844 0.0304806 -0.000002067 0.000034884 0.000014324 0.000006182 0.000003294 -0.000008945 -0.000002301 -0.000008809 0.000001512 -0.000001430 -0.000012529 -0.000004801 0.000004666 -0.000014438 -0.000011323 -0.000003315 0.000002327 0.000005473 -0.000002135 0.000001558 -0.000001345 0.000001017 -0.000001548 -0.000001920 0.000002684 0.000000746 -0.000001432 0.000000196 0.000000181 -0.000001717 -0.000000009 -0.000000258 -0.000000683 0.000001679 0.000004189 0.000002965 0.000000306 -0.000000783 -0.000001345 -0.000000648 0.000001253 -0.000000807 -0.000002010 -0.000001770 -0.000000466 0.000001386 -0.000000898 0.000000565 -0.000004137 -0.000001080 -0.000001592 -0.000002174 0.000000173 -0.000000169 0.000001460 -0.000001153 -0.000000525 -0.000000358 -0.000000569 0.000000834 0.000000529 -0.000002676 0.000000508 -0.000000111 0.000000334 0.000000760 -0.000001858 0.000001063 -0.000000484 -0.000000425 -0.000000611 0.000001138 0.000000095 -0.000000199 0.000000583 0.000002218 0.000001547 0.000001429 0.000001172 -0.000001646 0.000001644 -0.000000306 -0.000000553 0.000001431 -0.000000179 -0.000000332 0.000001422 -0.000000049 -0.000001120 0.000001249 -0.000000078 -0.000000580 0.000001717 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:.0137,2.0114,.436;2.4417,4.22,.3125;.7234,3.7159,1.0919;-.0713,1.0174,-.1955;.0101,2.9867,1.1593;3.2807,3.3307,.363;4.0841,2.9144,-.851;3.5299,2.5004,1.6081;3.8179,1.4183,-1.1408;5.1539,3.0553,-.6402;3.8092,3.5493,-1.6976;3.3463,.9936,1.314;4.5675,2.68,1.9264;2.8651,2.8366,2.4086;4.1505,.5319,.0795;4.4075,1.0996,-2.0073;2.7621,1.285,-1.4102;3.6427,.41,2.1925;2.2837,.7865,1.1488;5.2179,.6752,.3062;3.9285,-.9408,-.2197;5.0037,-1.8373,-.2164;2.6472,-1.4332,-.5139;4.8121,-3.1914,-.4985;6.0031,-1.4713,.0097;2.4531,-2.7853,-.7959;1.7926,-.7612,-.5205;3.5343,-3.6699,-.7897;5.6611,-3.8701,-.4898;1.4535,-3.148,-1.0206;3.3809,-4.723,-1.0094; Gaussian 16 GINC-A2 ERMJ26 Fragmented 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:.0137,2.0114,.436;2.4417,4.22,.3125;.7234,3.7159,1.0919;-.0713,1.0174,-.1955;.0101,2.9867,1.1593;3.2807,3.3307,.363;4.0841,2.9144,-.851;3.5299,2.5004,1.6081;3.8179,1.4183,-1.1408;5.1539,3.0553,-.6402;3.8092,3.5493,-1.6976;3.3463,.9936,1.314;4.5675,2.68,1.9264;2.8651,2.8366,2.4086;4.1505,.5319,.0795;4.4075,1.0996,-2.0073;2.7621,1.285,-1.4102;3.6427,.41,2.1925;2.2837,.7865,1.1488;5.2179,.6752,.3062;3.9285,-.9408,-.2197;5.0037,-1.8373,-.2164;2.6472,-1.4332,-.5139;4.8121,-3.1914,-.4985;6.0031,-1.4713,.0097;2.4531,-2.7853,-.7959;1.7926,-.7612,-.5205;3.5343,-3.6699,-.7897;5.6611,-3.8701,-.4898;1.4535,-3.148,-1.0206;3.3809,-4.723,-1.0094; Fragmented 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 2 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 4 5 3 6 5 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 1.1808 1.2142 1.9529 1.2237 1.0223 1.5141 1.5171 1.547 1.0994 1.0933 1.5463 1.1 1.0936 1.5445 1.0955 1.0977 1.5439 1.0955 1.0952 1.1005 1.5192 1.3999 1.4038 1.3964 1.0882 1.3948 1.0872 1.3951 1.087 1.397 1.0869 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 1 2 2 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 2 3 5 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 6 5 3 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 31 113.5275 145.5234 122.1138 122.0414 122.9687 114.8624 108.9523 109.1048 109.1338 109.1073 111.9234 108.5789 110.9566 107.6402 109.4327 109.033 111.5073 108.1505 111.7132 109.6871 109.2001 110.0018 109.3565 106.7514 112.4361 109.5364 109.1598 109.9359 109.1627 106.4256 110.3612 107.2738 111.6709 107.5501 111.7921 107.9694 120.54 120.9752 118.4835 121.0076 119.3749 119.6175 120.6215 120.1317 119.2465 120.0262 119.7782 120.1955 120.3489 119.5581 120.093 119.5123 120.2525 120.2352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 4 4 1 1 5 5 2 2 -1 -2 185.7777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7558 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 6 3 3 2 2 2 2 8 8 8 2 2 2 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 2 2 2 3 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 3 6 6 5 7 7 7 7 7 7 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 5 7 8 1 9 10 11 9 10 11 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 -44.2506 130.4304 -45.2527 -10.6641 -120.3268 120.6465 2.1522 55.6821 -63.3447 178.161 122.7926 -117.9829 -0.6721 -53.1748 66.0496 -176.6396 -56.7636 -179.0065 64.3305 62.2616 -59.9813 -176.6443 -177.5465 60.2106 -56.4524 50.974 173.5175 -70.3195 -67.4109 55.1326 171.2956 173.2401 -64.2165 51.9465 56.7137 -60.1735 -178.2868 178.7759 61.8887 -56.2246 -64.2895 178.8233 60.71 -53.4399 63.2758 -178.3703 -175.7577 -59.0421 59.3118 67.852 -175.4323 -57.0784 115.7025 -63.8675 -120.0974 60.3326 -1.9937 178.4363 -179.5874 0.4221 -0.0069 -179.9973 179.5868 -0.6314 0.0081 179.7899 0.015 -179.9629 -179.9945 0.0275 -0.0177 179.9463 -179.8013 0.1626 -0.0241 -179.981 179.9537 -0.0031 0.0255 179.9824 -179.9382 0.0186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00268 0.00330 0.00354 0.00541 0.00698 0.00936 0.01399 0.01627 0.01704 0.01755 0.01784 0.01810 0.02213 0.02429 0.02483 0.02666 0.02760 0.02839 0.02999 0.03389 0.03830 0.03955 0.04111 0.04204 0.04528 0.04940 0.05091 0.05275 0.06013 0.06162 0.06307 0.06864 0.07216 0.07667 0.07915 0.07981 0.08291 0.10657 0.11183 0.11255 0.11962 0.12367 0.12590 0.12672 0.13307 0.16510 0.17293 0.18182 0.19081 0.19213 0.19502 0.20310 0.20706 0.21644 0.23916 0.24245 0.25192 0.26727 0.27935 0.28633 0.29602 0.31374 0.32774 0.32932 0.33091 0.33261 0.33367 0.34020 0.34206 0.34471 0.34612 0.35537 0.35881 0.35941 0.35990 0.36149 0.41818 0.42264 0.42994 0.47252 0.47298 0.48622 0.51194 0.84906 0.89807 1.04929 Angle between quadratic step and forces= 69.00 degrees. 1 2 0.00024050 0.00000011 0.00000005 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 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 2.23132 2.29452 3.69052 2.31251 1.93182 2.86125 2.86699 2.92339 2.07761 2.06606 2.92200 2.07868 2.06653 2.91862 2.07020 2.07439 2.91762 2.07029 2.06956 2.07973 2.87078 2.64535 2.65287 2.63880 2.05631 2.63570 2.05442 2.63639 2.05408 2.63989 2.05386 2.05362 1.98143 2.53986 2.13129 2.13003 2.14621 2.00473 1.90158 1.90424 1.90474 1.90428 1.95343 1.89506 1.93656 1.87868 1.90996 1.90298 1.94617 1.88758 1.94976 1.91440 1.90590 1.91989 1.90863 1.86316 1.96238 1.91177 1.90520 1.91874 1.90525 1.85748 1.92617 1.87228 1.94902 1.87710 1.95114 1.88442 2.10382 2.11142 2.06793 2.11198 2.08349 2.08772 2.10524 2.09669 2.08124 2.09485 2.09052 2.09781 2.10048 2.08668 2.09602 2.08588 2.09880 2.09850 3.24243 3.17224 -0.77232 2.27644 -0.78981 -0.18612 -2.10010 2.10568 0.03756 0.97184 -1.10557 3.10950 2.14314 -2.05919 -0.01173 -0.92808 1.15278 -3.08294 -0.99071 -3.12425 1.12278 1.08667 -1.04687 -3.08302 -3.09877 1.05087 -0.98528 0.88966 3.02845 -1.22731 -1.17654 0.96225 2.98967 3.02361 -1.12079 0.90664 0.98984 -1.05023 -3.11169 3.12023 1.08016 -0.98130 -1.12206 3.12106 1.05959 -0.93270 1.10437 -3.11315 -3.06755 -1.03048 1.03519 1.18424 -3.06187 -0.99621 2.01939 -1.11470 -2.09610 1.05300 -0.03480 3.11430 -3.13439 0.00737 -0.00012 -3.14155 3.13438 -0.01102 0.00014 3.13793 0.00026 -3.14095 -3.14150 0.00048 -0.00031 3.14066 -3.13813 0.00284 -0.00042 -3.14126 3.14078 -0.00005 0.00045 3.14128 -3.14051 0.00032 0.00001 -0.00002 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -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 0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00044 0.00020 0.00005 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00010 -0.00036 0.00034 0.00030 -0.00031 -0.00015 -0.00016 -0.00013 -0.00012 -0.00013 -0.00009 0.00009 0.00007 0.00006 0.00005 0.00003 0.00003 0.00008 0.00010 0.00009 0.00009 0.00010 0.00010 0.00007 0.00009 0.00008 0.00004 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 0.00008 0.00007 -0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00005 -0.00006 -0.00006 -0.00022 -0.00017 -0.00020 -0.00016 -0.00021 -0.00016 0.00004 0.00004 -0.00000 -0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00044 0.00020 0.00005 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00010 -0.00036 0.00034 0.00030 -0.00031 -0.00015 -0.00016 -0.00013 -0.00012 -0.00013 -0.00009 0.00009 0.00007 0.00006 0.00005 0.00003 0.00003 0.00008 0.00010 0.00009 0.00009 0.00010 0.00010 0.00007 0.00009 0.00008 0.00004 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 0.00008 0.00007 -0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00005 -0.00006 -0.00006 -0.00022 -0.00017 -0.00020 -0.00016 -0.00021 -0.00016 0.00004 0.00004 -0.00000 -0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 2.23133 2.29450 3.69055 2.31251 1.93181 2.86125 2.86699 2.92339 2.07761 2.06606 2.92199 2.07868 2.06653 2.91864 2.07020 2.07441 2.91761 2.07029 2.06956 2.07973 2.87078 2.64535 2.65287 2.63879 2.05631 2.63570 2.05442 2.63639 2.05408 2.63989 2.05386 2.05362 1.98098 2.54006 2.13134 2.13000 2.14623 2.00474 1.90162 1.90423 1.90473 1.90428 1.95344 1.89505 1.93658 1.87866 1.90997 1.90297 1.94617 1.88758 1.94977 1.91439 1.90591 1.91988 1.90862 1.86317 1.96236 1.91178 1.90521 1.91876 1.90525 1.85746 1.92616 1.87228 1.94901 1.87709 1.95118 1.88441 2.10381 2.11142 2.06793 2.11198 2.08348 2.08772 2.10523 2.09670 2.08125 2.09485 2.09053 2.09781 2.10049 2.08669 2.09601 2.08588 2.09880 2.09850 3.24244 3.17234 -0.77268 2.27678 -0.78951 -0.18643 -2.10025 2.10551 0.03743 0.97172 -1.10570 3.10940 2.14322 -2.05912 -0.01167 -0.92802 1.15281 -3.08291 -0.99063 -3.12416 1.12287 1.08676 -1.04677 -3.08293 -3.09870 1.05096 -0.98520 0.88971 3.02851 -1.22726 -1.17648 0.96232 2.98973 3.02368 -1.12071 0.90671 0.98984 -1.05021 -3.11166 3.12021 1.08016 -0.98128 -1.12208 3.12105 1.05960 -0.93276 1.10431 -3.11321 -3.06762 -1.03055 1.03511 1.18419 -3.06193 -0.99627 2.01917 -1.11487 -2.09630 1.05284 -0.03500 3.11414 -3.13435 0.00741 -0.00012 -3.14155 3.13434 -0.01107 0.00014 3.13791 0.00026 -3.14094 -3.14149 0.00048 -0.00031 3.14065 -3.13811 0.00285 -0.00042 -3.14126 3.14078 -0.00006 0.00045 3.14129 -3.14051 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001295 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.628439e-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 1 1 2 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 4 5 3 6 5 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 1.1808 1.2142 1.9529 1.2237 1.0223 1.5141 1.5171 1.547 1.0994 1.0933 1.5463 1.1 1.0936 1.5445 1.0955 1.0977 1.5439 1.0955 1.0952 1.1005 1.5192 1.3999 1.4038 1.3964 1.0882 1.3948 1.0872 1.3951 1.087 1.397 1.0869 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 1 2 2 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 2 3 5 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 6 5 3 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 31 113.5275 145.5234 122.1138 122.0414 122.9687 114.8624 108.9523 109.1048 109.1338 109.1073 111.9234 108.5789 110.9566 107.6402 109.4327 109.033 111.5073 108.1505 111.7132 109.6871 109.2001 110.0018 109.3565 106.7514 112.4361 109.5364 109.1598 109.9359 109.1627 106.4256 110.3612 107.2738 111.6709 107.5501 111.7921 107.9694 120.54 120.9752 118.4835 121.0076 119.3749 119.6175 120.6215 120.1317 119.2465 120.0262 119.7782 120.1955 120.3489 119.5581 120.093 119.5123 120.2525 120.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 4 1 5 2 -1 185.7777 -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 6 3 3 2 2 2 2 8 8 8 2 2 2 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 2 2 2 3 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 3 6 6 5 7 7 7 7 7 7 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 5 7 8 1 9 10 11 9 10 11 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 -44.2506 130.4304 -45.2527 -10.6641 -120.3268 120.6465 2.1522 55.6821 -63.3447 178.161 122.7926 -117.9829 -0.6721 -53.1748 66.0496 -176.6396 -56.7636 -179.0065 64.3305 62.2616 -59.9813 -176.6443 -177.5465 60.2106 -56.4524 50.974 173.5175 -70.3195 -67.4109 55.1326 171.2956 173.2401 -64.2165 51.9465 56.7137 -60.1735 -178.2868 178.7759 61.8887 -56.2246 -64.2895 178.8233 60.71 -53.4399 63.2758 -178.3703 -175.7577 -59.0421 59.3118 67.852 -175.4323 -57.0784 115.7025 -63.8675 -120.0974 60.3326 -1.9937 178.4363 -179.5874 0.4221 -0.0069 -179.9973 179.5868 -0.6314 0.0081 179.7899 0.015 -179.9629 -179.9945 0.0275 -0.0177 179.9463 -179.8013 0.1626 -0.0241 -179.981 179.9537 -0.0031 0.0255 179.9824 -179.9382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1049.1879411741 31 31 31 1.00e+00 60 F 0.000000 3.284562 0.000000 1.959351 1.952940 0.000000 1.180762 4.102451 3.093689 0.000000 1.214209 2.854923 1.022275 2.391734 0.000000 3.524131 1.223728 2.686914 4.110903 3.383682 0.000000 4.363481 2.399172 3.963747 4.614698 4.543532 1.514107 0.000000 3.738589 2.412437 3.101644 4.292028 3.581449 1.517143 2.554573 0.000000 4.160509 3.443220 4.454126 4.022394 4.716885 2.491422 1.546993 2.968248 0.000000 5.354398 3.101659 4.802646 5.626124 5.449867 2.142644 1.099425 2.828464 2.171496 0.000000 4.617742 2.521998 4.163053 4.870874 4.786592 2.138467 1.093311 3.479332 2.202612 1.780453 0.000000 3.593500 3.497318 3.786776 3.736191 3.889263 2.524026 2.986800 1.546258 2.535447 3.367041 3.976868 0.000000 4.837882 3.081427 4.067676 5.365145 4.631588 2.126770 2.828865 1.099992 3.400180 2.659362 3.803092 2.170310 0.000000 3.564065 2.546932 2.663365 4.325903 3.119918 2.145123 3.481017 1.093561 3.939271 3.818661 4.273216 2.196962 1.776317 0.000000 4.407874 4.071431 4.786158 4.258503 4.932993 2.944482 2.558604 2.568446 1.544470 2.809331 3.518415 1.543938 2.863383 3.519772 0.000000 5.109508 4.356996 5.479286 4.832080 5.738082 3.444688 2.176046 3.975414 1.095505 2.500173 2.540727 3.488285 4.242286 4.989686 2.177842 0.000000 3.389693 3.418284 4.040507 3.094384 4.131752 2.756454 2.171434 3.343250 1.097722 3.073656 2.511187 2.801348 4.042050 4.123319 2.171230 1.760206 0.000000 4.338171 4.415087 4.545573 4.457070 4.571900 3.465311 3.966064 2.173501 3.486833 4.159998 5.001559 1.095549 2.465509 2.557294 2.176566 4.324189 3.810633 0.000000 2.676067 3.537438 3.319464 2.721443 3.163836 2.843332 3.430537 2.168378 2.827523 4.072614 4.249970 1.095165 3.066880 2.475533 2.166377 3.816994 2.650649 1.754467 0.000000 5.374572 4.502580 5.482980 5.323917 5.761184 3.287460 2.763821 2.806369 2.146169 2.562210 3.776258 2.149345 2.658413 3.824609 1.100547 2.487785 3.057618 2.471735 3.054806 0.000000 4.946880 5.397078 5.803246 4.453480 5.716693 4.359483 3.909673 3.916923 2.534967 4.200915 4.728634 2.536343 4.257263 4.723146 1.519153 2.754663 2.780733 2.779423 2.749875 2.133217 0.000000 6.335472 6.598089 7.132303 5.822768 7.078037 5.478349 4.881275 4.931229 3.585986 4.913241 5.712811 3.619782 5.018750 5.771482 2.535479 3.491080 4.024775 3.564492 4.018255 2.575203 1.399860 0.000000 4.438804 5.716998 5.726443 3.673780 5.411912 4.885173 4.591272 4.555851 3.145525 5.142588 5.251382 3.117543 5.153704 5.178783 2.544362 3.426932 2.864518 3.422446 2.797059 3.424375 1.403836 2.409308 0.000000 7.139131 7.823426 8.182710 6.453888 7.998467 6.754628 6.159150 6.203150 4.759231 6.257697 6.919628 4.790365 6.357142 6.969878 3.825570 4.566470 5.007235 4.645334 4.992984 3.970256 2.433825 1.396391 2.788956 0.000000 6.941495 6.720607 7.480155 6.567647 7.557163 5.531278 4.863916 4.944307 3.801131 4.651215 5.738864 3.851648 4.792457 5.844657 2.729443 3.636414 4.485303 3.724949 4.497692 2.304741 2.153616 1.088150 3.396766 2.153104 0.000000 5.520575 7.092461 6.987163 4.603602 6.565547 6.279577 5.928680 5.905750 4.432977 6.436684 6.540590 4.419180 6.461461 6.484162 3.827701 4.514319 4.128000 4.533847 4.070377 4.564366 2.431204 2.782035 1.394750 2.412055 3.870177 0.000000 3.430313 5.091985 4.877231 2.596741 4.477244 4.442874 4.344021 4.264749 3.039214 5.087122 4.902400 2.976360 5.052645 4.761775 2.755376 3.537106 2.432886 3.486436 2.328744 3.805189 2.164464 3.400199 1.087150 3.876009 4.302789 2.146824 0.000000 6.795161 8.041094 8.123454 5.943360 7.779971 7.099355 6.607453 6.619855 5.108117 6.919070 7.281257 5.119426 6.983210 7.280895 4.334773 4.999245 5.052976 5.054784 5.018053 4.786961 2.815654 2.417835 2.421939 1.395116 3.401175 1.396970 3.400908 0.000000 8.206238 8.744023 9.188509 7.538822 9.037023 7.631787 6.974676 7.037521 5.638061 6.945557 7.741794 5.680397 7.066628 7.822931 4.688649 5.345200 5.985523 5.439472 5.981259 4.635666 3.413969 2.153850 3.875904 1.086974 2.474003 3.400243 4.962975 2.157144 0.000000 5.551075 7.552589 7.218607 4.511770 6.668545 6.872165 6.610704 6.567092 5.143503 7.233170 7.131783 5.117177 7.235107 7.040416 4.693173 5.267047 4.638568 5.270299 4.568961 5.526999 3.411543 3.868869 2.149927 3.399157 4.957017 1.086857 2.462052 2.157628 4.301966 0.000000 7.666861 9.088911 9.093576 6.747789 8.689389 8.170449 7.671366 7.684576 6.158242 7.986398 8.311993 6.170831 8.051814 8.312494 5.421499 5.996022 6.053163 6.055517 6.018034 5.852024 3.902381 3.404342 3.406919 2.157544 4.299830 2.159029 4.296255 1.086728 2.489319 2.489149 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:-2.3506,2.2828,.0075;-3.5874,-.7417,.3406;-3.8177,1.0501,-.4013;-1.3436,2.6903,.4703;-3.3852,1.9655,-.5431;-2.4967,-1.2373,.091;-1.6334,-1.8623,1.1664;-1.8645,-1.1905,-1.2873;-.2798,-1.1154,1.2213;-1.4525,-2.9172,.9147;-2.1631,-1.8181,2.1219;-.4732,-.518,-1.2351;-1.749,-2.2272,-1.6364;-2.5351,-.6713,-1.9778;.4361,-1.1289,-.1471;.3617,-1.5698,1.9843;-.453,-.0767,1.5312;.0101,-.5994,-2.2149;-.5984,.5523,-1.0396;.6113,-2.1821,-.414;1.7842,-.4315,-.0819;2.9669,-1.1476,-.301;1.8753,.9392,.2073;4.2116,-.5182,-.235;2.9131,-2.2108,-.5263;3.1173,1.5703,.2738;.9736,1.5219,.3787;4.2904,.8445,.0533;5.1173,-1.0934,-.4092;3.1677,2.6325,.4981;5.2572,1.3381,.1053; 0.8773819 0.3219968 0.2627760 1 -709.661288505 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=686855044. 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= 1.79D+02 6.18D+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= 5.32D+01 2.36D+00. 93 vectors produced by pass 2 Test12= 1.28D-14 1.04D-09 XBig12= 5.34D-01 9.09D-02. 93 vectors produced by pass 3 Test12= 1.28D-14 1.04D-09 XBig12= 1.52D-03 3.80D-03. 93 vectors produced by pass 4 Test12= 1.28D-14 1.04D-09 XBig12= 2.12D-06 1.33D-04. 70 vectors produced by pass 5 Test12= 1.28D-14 1.04D-09 XBig12= 1.82D-09 3.22D-06. 8 vectors produced by pass 6 Test12= 1.28D-14 1.04D-09 XBig12= 1.24D-12 7.65D-08. 1 vectors produced by pass 7 Test12= 1.28D-14 1.04D-09 XBig12= 7.73D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 544 with 96 vectors. Isotropic polarizability for W= 0.000000 136.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1252S 2026-05-19T21:44:03.000 -19.19983 -19.16082 -14.34692 -10.32549 -10.29225 -10.20679 -10.20580 -10.20451 -10.20278 -10.20213 -10.19659 -10.19013 -10.18929 -10.18884 -10.18826 -10.18577 -1.10112 -1.05733 -0.93133 -0.86360 -0.83800 -0.77051 -0.76749 -0.74260 -0.71249 -0.64041 -0.62127 -0.60281 -0.58585 -0.57431 -0.54554 -0.51719 -0.50184 -0.48088 -0.47713 -0.46586 -0.45845 -0.45263 -0.44771 -0.44462 -0.43298 -0.43116 -0.41791 -0.40972 -0.40345 -0.38364 -0.37422 -0.36402 -0.36213 -0.34986 -0.33804 -0.33261 -0.32271 -0.31395 -0.29101 -0.26088 -0.24892 -0.24240 -0.03901 -0.00184 0.00051 0.02167 0.06707 0.07794 0.08684 0.09356 0.11694 0.12424 0.12854 0.14103 0.14679 0.15671 0.16434 0.16764 0.17045 0.17350 0.18037 0.18559 0.19414 0.21515 0.22785 0.23410 0.24315 0.24924 0.26822 0.27532 0.30400 0.30869 0.33194 0.33872 0.35018 0.37164 0.43932 0.46445 0.47182 0.50821 0.51384 0.52435 0.53377 0.54011 0.54677 0.55510 0.56107 0.56645 0.57462 0.58505 0.59664 0.59781 0.60447 0.60886 0.61008 0.62025 0.62214 0.62554 0.64094 0.65554 0.66469 0.67863 0.69565 0.70374 0.71919 0.73431 0.74313 0.76399 0.77076 0.78259 0.79921 0.81729 0.82520 0.83147 0.84213 0.84665 0.84990 0.85266 0.85549 0.87799 0.88347 0.88774 0.89844 0.90301 0.91589 0.92756 0.93943 0.94518 0.95731 0.97105 0.98322 0.99388 1.00578 1.02421 1.04227 1.06084 1.09025 1.09273 1.11864 1.13313 1.14605 1.18101 1.18650 1.21070 1.25191 1.26085 1.27007 1.31240 1.33091 1.34743 1.36161 1.41900 1.42462 1.43347 1.43504 1.44625 1.45506 1.46514 1.47933 1.49737 1.50456 1.51298 1.51507 1.52038 1.56648 1.60677 1.66963 1.67935 1.70539 1.71653 1.73175 1.74709 1.76361 1.79545 1.80199 1.81526 1.83253 1.84870 1.87502 1.88947 1.90778 1.92165 1.92717 1.94360 1.95207 1.95966 1.96973 1.97855 2.01208 2.02080 2.03088 2.03315 2.03601 2.04590 2.07622 2.09591 2.10814 2.13945 2.14371 2.14917 2.18212 2.20669 2.20826 2.25217 2.28979 2.30721 2.31125 2.32593 2.33668 2.35550 2.40093 2.41655 2.44133 2.46803 2.47780 2.53271 2.54894 2.58316 2.59405 2.62398 2.64115 2.66603 2.66870 2.71300 2.73603 2.75046 2.76565 2.76786 2.81013 2.91987 2.95180 2.95522 2.96915 2.98316 3.01777 3.07448 3.14755 3.41072 3.78383 4.06425 4.09279 4.11928 4.12714 4.17514 4.25115 4.27309 4.33293 4.37066 4.40490 4.53992 4.54790 4.62500 4.64544 4.71689 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 0.632617 -0.469919 0.399356 -0.422796 -0.636625 0.457473 -0.339473 -0.350695 -0.285773 0.156402 0.169340 -0.287838 0.160089 0.168699 -0.181337 0.157056 0.162333 0.156404 0.166001 0.123573 0.177919 -0.195192 -0.201058 -0.127857 0.120777 -0.136148 0.163630 -0.129001 0.128567 0.134237 0.129238 -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 0.632617 -0.469919 -0.422796 -0.237269 0.457473 -0.013731 -0.021907 0.033617 0.034566 -0.057763 0.177919 -0.074416 -0.037428 0.000710 -0.001910 0.000237 0.00000 184.997 7.950 133.554 2.918 7.740 91.757 274.094 7.282 219.341 10.655 22.979 140.545 -4.4006 -3.9535 -0.0008 0.0003 0.0008 2.2378 22.3820 38.6649 45.8820 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 22.3794 38.6632 45.8816 59.3186 75.8233 88.5116 101.9217 153.8620 182.1271 210.8287 256.2729 294.9796 307.1905 419.0219 427.7721 438.5440 485.0149 499.6586 531.0448 551.2408 598.9531 620.1943 634.9335 646.2050 711.4823 719.3892 763.6799 775.9916 785.9324 840.7833 866.1353 887.5200 923.9241 933.2513 939.5071 959.7858 975.3677 1001.6798 1002.1647 1016.5283 1019.9177 1063.1449 1073.2045 1107.7174 1127.7828 1136.6170 1190.6446 1202.3190 1224.5388 1228.5074 1234.9490 1285.3672 1292.9826 1315.9887 1331.5596 1333.3715 1364.4527 1367.5845 1372.2185 1378.8926 1400.0618 1423.8023 1495.4711 1503.2679 1508.8633 1521.7030 1534.0657 1549.8741 1643.5744 1665.6754 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