Gaussian 16 GINC-A4 ERMJ26 Carbene Lactone ES64L-G16RevC.01 19-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 58 58 272 (6D, 7F) 6-31G(d) 90 90 90 90 C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] C1[X(C14H16O2)] RB3LYP 6-31G(d) FOpt # opt=calcfc freq rb3lyp/6-31G(d) em=gd3 200.14859999999993 0 1 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9067,4.4515,-.0004;2.2735,4.5575,-.0023;.4729,2.4892,.9078;.0997,5.3347,-.0003;2.447,3.0783,-.0014;3.1683,2.622,-1.2609;3.1718,2.6238,1.2568;3.3217,1.093,-1.2717;4.1531,3.1074,-1.2845;2.6191,2.9644,-2.1464;3.3249,1.0948,1.2693;4.1568,3.109,1.2769;2.6252,2.9677,2.1433;4.0357,.5743,-.0017;3.8825,.782,-2.1613;2.331,.6316,-1.3494;3.8878,.7848,2.158;2.3342,.6337,1.3499;5.0551,.9888,-.0033;4.1422,-.9404,-.0006;5.3852,-1.5835,-.0007;2.9847,-1.7359,.0007;5.4754,-2.9787,.0005;6.2945,-.9863,-.0017;3.0685,-3.1292,.002;2.0128,-1.2563,.0007;4.3177,-3.7577,.0019;6.4524,-3.4551,.0005;2.1558,-3.7213,.003;4.3858,-4.8422,.0029;.9074,2.9245,.0011;.4701,2.4875,-.9037; g16 Output=Unc_TS2_Conf1_3_Lactone_Carbene.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 Carbene Lactone Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 31 6 7 31 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3709 1.1964 1.527 1.4893 1.0957 1.5215 1.5215 1.5472 1.5367 1.0982 1.0968 1.5367 1.0982 1.0968 1.5465 1.0966 1.0957 1.5466 1.0966 1.0957 1.1004 1.5184 1.3995 1.4045 1.3982 1.0879 1.3958 1.0838 1.3954 1.087 1.3984 1.0879 1.0866 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 4 1 2 2 2 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 3 3 5 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 4 31 31 5 6 7 31 7 31 31 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 5 32 5 32 32 127.988 94.4067 137.6053 92.2558 110.646 110.6518 89.0164 111.6576 116.3114 116.2995 110.5841 108.0831 109.7139 110.4942 110.789 107.0758 110.576 108.0881 109.7141 110.494 110.7915 107.0769 111.9649 109.814 109.2247 109.5698 109.5378 106.5815 111.9601 109.8168 109.2253 109.5706 109.533 106.5875 110.4767 107.4692 111.5638 107.4674 111.5549 108.1049 121.377 120.4819 118.1411 121.0562 119.3497 119.594 121.0618 119.2329 119.7053 120.2361 119.6942 120.0697 120.1492 119.5334 120.3173 119.3554 120.3403 120.3042 113.452 84.3211 113.4449 115.8098 111.5029 115.8112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 31 2 2 2 4 4 4 1 1 1 2 2 2 7 7 7 31 31 31 2 2 2 6 6 6 31 31 31 2 2 2 6 6 6 7 7 7 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 31 31 31 31 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 5 5 3 5 32 3 5 32 6 7 31 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 3 32 1 3 32 1 3 32 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 -179.9885 0.0125 115.6962 -0.0121 -115.7212 -64.3026 179.9891 64.28 117.845 -117.8577 -0.0123 -178.8759 60.0564 -56.3751 57.4037 -63.664 179.9044 -79.3292 159.6031 43.1715 178.867 -60.0673 56.3684 -57.4158 63.6498 -179.9144 79.3226 -159.6117 -43.176 0.0111 -113.3278 113.3421 -112.6273 134.0338 0.7038 112.6537 -0.6852 -134.0152 -55.4954 -177.4476 66.0077 64.1308 -57.8214 -174.366 -177.3659 60.6819 -55.8628 55.5216 177.4736 -65.9726 -64.1055 57.8465 174.4003 177.3885 -60.6596 55.8943 53.449 -63.5142 178.1478 175.541 58.5778 -59.7603 -67.8737 175.1631 56.825 -53.463 63.5014 -178.1668 -175.5559 -58.5915 59.7404 67.8539 -175.1817 -56.8498 118.0013 -62.01 -117.905 62.0836 0.0445 -179.9669 179.9879 -0.011 -0.001 -179.9999 -179.9859 0.0147 0.0031 -179.9963 -0.0013 179.9997 179.9977 -0.0014 -0.0029 179.9968 179.9965 -0.0038 0.0015 -179.9982 -179.9995 0.0008 0.0006 -179.9997 -179.9992 0.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 272 A 272 A 512 272 1058.5185390458 32 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00365 0.00472 0.00527 0.00629 0.01594 0.01625 0.01646 0.01720 0.01720 0.01756 0.02195 0.02373 0.02457 0.02648 0.02737 0.02838 0.03441 0.03761 0.03856 0.03980 0.04082 0.04156 0.04158 0.04361 0.04811 0.05026 0.05061 0.05087 0.05674 0.06057 0.06267 0.06345 0.06940 0.07053 0.07459 0.07573 0.07893 0.08949 0.09818 0.11107 0.11232 0.11408 0.11901 0.12290 0.12553 0.13149 0.13306 0.17828 0.17879 0.18777 0.19073 0.19204 0.19441 0.19600 0.20528 0.21466 0.24090 0.24704 0.24724 0.25046 0.26746 0.27478 0.28154 0.29001 0.29533 0.31294 0.32671 0.32790 0.32939 0.33103 0.33229 0.33443 0.33717 0.33837 0.33880 0.34049 0.34213 0.34376 0.35561 0.35784 0.35928 0.36120 0.36746 0.41621 0.42247 0.47039 0.47066 0.50956 0.93794 -2.28059437e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.59351 2.26023 2.88647 2.81037 2.06623 2.87662 2.87662 2.92248 2.90347 2.07489 2.07209 2.90347 2.07489 2.07209 2.91959 2.07074 2.07695 2.91959 2.07074 2.07695 2.07904 2.86846 2.64592 2.65147 2.63872 2.05596 2.63527 2.05485 2.63644 2.05398 2.63969 2.05407 2.05344 2.06623 2.23038 1.65069 2.40211 1.60560 1.92987 1.92987 1.55946 1.95152 2.02714 2.02714 1.93153 1.88898 1.91469 1.92169 1.93807 1.86717 1.93154 1.88898 1.91469 1.92169 1.93806 1.86717 1.94876 1.92216 1.90942 1.91737 1.90646 1.85735 1.94876 1.92215 1.90943 1.91737 1.90646 1.85735 1.92153 1.86944 1.95860 1.86944 1.95860 1.88132 2.10559 2.11489 2.06270 2.11351 2.08198 2.08770 2.11142 2.09010 2.08166 2.09604 2.09010 2.09705 2.09767 2.08986 2.09565 2.08502 2.09962 2.09854 1.99438 1.46743 1.99438 2.03025 1.91450 2.03025 3.14159 -0.00000 2.02895 0.00000 -2.02894 -1.11265 -3.14159 1.11265 2.05608 -2.05608 0.00000 -3.13647 1.03951 -0.99198 0.98812 -1.11908 3.13261 -1.39406 2.78192 0.75043 3.13647 -1.03951 0.99198 -0.98812 1.11908 -3.13261 1.39407 -2.78192 -0.75042 -0.00000 -1.99294 1.99294 -1.96701 2.32323 0.02594 1.96701 -0.02594 -2.32323 -0.97491 -3.10998 1.13758 1.11274 -1.02233 -3.05795 -3.10576 1.04235 -0.99327 0.97490 3.10997 -1.13759 -1.11275 1.02232 3.05795 3.10576 -1.04236 0.99326 0.95816 -1.06872 -3.13006 3.09597 1.06909 -0.99225 -1.15605 3.10025 1.03891 -0.95816 1.06872 3.13006 -3.09597 -1.06909 0.99225 1.15606 -3.10025 -1.03891 2.05435 -1.08725 -2.05422 1.08736 0.00006 -3.14153 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 -0.00000 0.00000 -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 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0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00000 0.00003 0.00002 -0.00003 0.00002 -0.00003 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00006 0.00006 0.00006 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00006 0.00006 0.00003 0.00007 0.00007 0.00003 0.00006 0.00006 -0.00003 -0.00006 -0.00006 -0.00003 -0.00007 -0.00007 -0.00003 -0.00006 -0.00006 -0.00010 -0.00015 -0.00014 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-0.00001 -0.00001 0.00000 -0.00000 0.00003 0.00002 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00009 0.00009 0.00012 0.00010 0.00010 0.00013 0.00010 0.00009 0.00013 -0.00009 -0.00008 -0.00012 -0.00010 -0.00009 -0.00013 -0.00009 -0.00009 -0.00012 -0.00019 -0.00018 -0.00011 -0.00018 -0.00017 -0.00010 -0.00020 -0.00019 -0.00012 0.00019 0.00018 0.00011 0.00017 0.00017 0.00010 0.00020 0.00019 0.00012 -0.00010 -0.00010 0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.59351 2.26023 2.88647 2.81037 2.06622 2.87663 2.87663 2.92247 2.90347 2.07489 2.07209 2.90347 2.07489 2.07209 2.91962 2.07074 2.07694 2.91962 2.07074 2.07694 2.07904 2.86847 2.64592 2.65147 2.63872 2.05596 2.63527 2.05486 2.63644 2.05398 2.63969 2.05407 2.05344 2.06622 2.23038 1.65069 2.40211 1.60560 1.92987 1.92987 1.55947 1.95153 2.02713 2.02713 1.93155 1.88898 1.91469 1.92170 1.93805 1.86717 1.93155 1.88898 1.91469 1.92170 1.93805 1.86717 1.94880 1.92215 1.90940 1.91736 1.90648 1.85733 1.94880 1.92215 1.90940 1.91736 1.90647 1.85733 1.92161 1.86941 1.95861 1.86941 1.95861 1.88127 2.10558 2.11490 2.06270 2.11351 2.08198 2.08770 2.11142 2.09010 2.08167 2.09604 2.09010 2.09705 2.09767 2.08987 2.09565 2.08503 2.09962 2.09854 1.99438 1.46743 1.99438 2.03026 1.91448 2.03026 3.14159 -0.00000 2.02895 0.00000 -2.02895 -1.11264 -3.14159 1.11264 2.05608 -2.05608 0.00000 -3.13644 1.03953 -0.99196 0.98815 -1.11907 3.13263 -1.39403 2.78194 0.75045 3.13644 -1.03953 0.99196 -0.98815 1.11907 -3.13263 1.39403 -2.78194 -0.75045 -0.00000 -1.99295 1.99295 -1.96701 2.32322 0.02594 1.96701 -0.02594 -2.32322 -0.97482 -3.10989 1.13770 1.11284 -1.02223 -3.05782 -3.10566 1.04244 -0.99314 0.97482 3.10989 -1.13771 -1.11284 1.02223 3.05782 3.10566 -1.04245 0.99314 0.95797 -1.06890 -3.13017 3.09579 1.06892 -0.99235 -1.15625 3.10006 1.03879 -0.95797 1.06890 3.13017 -3.09579 -1.06892 0.99235 1.15626 -3.10006 -1.03879 2.05425 -1.08735 -2.05421 1.08738 0.00002 -3.14158 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000483 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.418860e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 31 6 7 31 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3724 1.1961 1.5275 1.4872 1.0934 1.5222 1.5222 1.5465 1.5364 1.098 1.0965 1.5364 1.098 1.0965 1.545 1.0958 1.0991 1.545 1.0958 1.0991 1.1002 1.5179 1.4002 1.4031 1.3964 1.088 1.3945 1.0874 1.3951 1.0869 1.3969 1.087 1.0866 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 4 1 2 2 2 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 3 3 5 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 4 31 31 5 6 7 31 7 31 31 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 5 32 5 32 32 127.7916 94.5776 137.6309 91.9942 110.5734 110.5734 89.3506 111.8139 116.1464 116.1464 110.6687 108.2306 109.7038 110.1045 111.0429 106.9811 110.6688 108.2306 109.7038 110.1045 111.0429 106.9811 111.6556 110.1314 109.4019 109.8572 109.2323 106.4184 111.6557 110.1313 109.4021 109.8572 109.2321 106.4184 110.0958 107.1109 112.2196 107.1109 112.2194 107.7917 120.6413 121.1745 118.1842 121.095 119.2887 119.6163 120.9754 119.7541 119.2705 120.0945 119.7536 120.1519 120.1877 119.7403 120.0719 119.4631 120.2993 120.2376 114.2693 84.0776 114.2693 116.3248 109.6925 116.3248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 31 2 2 2 4 4 4 1 1 1 2 2 2 7 7 7 31 31 31 2 2 2 6 6 6 31 31 31 2 2 2 6 6 6 7 7 7 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 31 31 31 31 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 5 5 3 5 32 3 5 32 6 7 31 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 3 32 1 3 32 1 3 32 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 180.0 0.0 116.2501 0.0 -116.25 -63.7499 -180.0 63.75 117.8048 -117.8048 0.0 -179.7066 59.5596 -56.8364 56.6153 -64.1185 179.4855 -79.8739 159.3923 42.9963 179.7067 -59.5594 56.8365 -56.6151 64.1188 -179.4853 79.8741 -159.392 -42.9961 0.0 -114.1873 114.1872 -112.7013 133.1115 1.486 112.7012 -1.4861 -133.1115 -55.8582 -178.1886 65.1787 63.7552 -58.5752 -175.2079 -177.9471 59.7225 -56.9102 55.8578 178.1882 -65.1791 -63.7556 58.5747 175.2075 177.9468 -59.7229 56.9099 54.8985 -61.2331 -179.3393 177.386 61.2544 -56.8518 -66.237 177.6314 59.5252 -54.8983 61.2333 179.3394 -177.3858 -61.2541 56.8519 66.2374 -177.631 -59.5249 117.7055 -62.2947 -117.6984 62.3014 0.0035 -179.9967 179.9999 -0.0002 0.0001 180.0 -179.9999 0.0002 -0.0001 180.0 0.0 179.9999 -179.9999 0.0 0.0001 -179.9999 180.0 0.0 -0.0001 179.9999 -180.0 0.0 0.0 -179.9999 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 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2.157984 4.300189 2.158881 4.295932 1.086632 2.489322 2.488745 0.000000 1.527453 2.133372 1.093401 2.542285 1.546508 2.604556 2.604556 3.291332 3.494783 2.742102 3.291335 3.494782 2.742101 3.922303 4.256018 3.020381 4.256023 3.020393 4.555215 5.086682 6.380637 5.208224 7.517560 6.644991 6.547197 4.467064 7.593602 8.492807 6.914262 8.611370 0.000000 2.213948 2.902484 1.787951 3.019147 2.255427 2.729848 3.458310 3.204520 3.759751 2.534135 3.846713 4.329930 3.754136 4.157444 4.018733 2.675064 4.886573 3.448001 4.893536 5.156337 6.485177 5.107469 7.535136 6.845181 6.382888 4.288356 7.495797 8.538874 6.657971 8.475567 1.093401 0.000000 C14H16O2 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 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0795,.5008,0;-3.5889,-.781,.0001;-2.4854,1.7503,-.8941;-5.2242,.8474,-.0001;-2.1823,-.298,0;-1.4605,-.753,1.2607;-1.4605,-.7532,-1.2606;-.0091,-.249,1.2663;-1.4791,-1.8504,1.29;-2.0034,-.3997,2.1454;-.0091,-.2492,-1.2663;-1.4791,-1.8506,-1.2898;-2.0034,-.4,-2.1454;.7547,-.6964,.0001;.5114,-.6082,2.1613;-.0039,.8485,1.3234;.5114,-.6085,-2.1612;-.0039,.8483,-1.3236;.7653,-1.7965,.0001;2.1955,-.2187,0;3.252,-1.1376,0;2.5072,1.1494,0;4.5808,-.7087,0;3.0309,-2.2028,0;3.8323,1.5836,0;1.7066,1.8852,0;4.8758,.655,0;5.384,-1.441,0;4.0509,2.6484,-.0001;5.9087,.9924,-.0001;-2.7011,1.1589,-.0001;-2.4854,1.7504,.8938; 1.8253775 0.2255078 0.2187496 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=706935209. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 2.21D-01 1.29D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 2.47D-01 2.18D-01. 93 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 4.02D-03 1.60D-02. 93 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 2.94D-05 1.66D-03. 93 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 6.34D-08 2.94D-05. 76 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 6.32D-11 8.93D-07. 5 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 5.25D-14 2.76D-08. 1 vectors produced by pass 7 Test12= 1.25D-14 1.01D-09 XBig12= 4.40D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 547 with 99 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 32 6 8 1 8 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 6 1 0.000658738 -0.001041795 0.000019636 0.002413610 0.001470434 -0.000012595 -0.000624625 -0.001167795 -0.002973030 0.000561586 -0.000111124 -0.000001788 -0.001896074 0.002123689 0.000017055 -0.000532627 0.000346841 0.000044723 -0.000525859 0.000347002 -0.000043113 0.003279633 0.002043051 -0.000143012 0.000002711 -0.000470621 -0.000242427 0.000270156 0.000191211 0.000107788 0.003266949 0.002044790 0.000121041 0.000003041 -0.000469924 0.000244828 0.000269529 0.000190178 -0.000108230 -0.001176801 -0.001191515 0.000003696 -0.000672607 -0.000387740 0.000283312 -0.001429579 -0.000860951 0.000134159 -0.000676852 -0.000389390 -0.000280635 -0.001411166 -0.000859868 -0.000120615 -0.000568518 0.000267212 -0.000000409 -0.000876998 -0.001387290 0.000000243 0.000089079 -0.000531789 0.000000765 0.003562433 -0.001882181 0.000000771 -0.000128240 0.000661557 -0.000000301 0.000056354 0.000053979 -0.000000310 -0.000271967 0.001104552 -0.000002606 -0.002567316 -0.000196380 0.000006865 -0.000791906 0.001277478 0.000000179 0.000019131 0.000079676 -0.000000292 0.000795749 -0.000041923 -0.000002002 -0.000027965 0.000044080 -0.000000350 -0.000476989 -0.000106964 -0.000078030 -0.000592612 -0.001148480 0.003024684 0.003562433 0.001078428 8 -693.613393502 PT2618.900S 2026-05-19T21:41:06.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.620734 -0.477072 -0.441273 0.330252 0.010745 0.010717 0.017932 0.017951 -0.054279 0.186550 -0.071308 -0.060632 0.003429 -0.000992 0.000839 -0.093594 -0.00000 -19.18217 -19.13944 -10.31505 -10.26293 -10.21068 -10.20453 -10.19984 -10.19822 -10.19821 -10.19797 -10.19796 -10.19457 -10.19393 -10.19309 -10.19264 -10.19238 -1.10041 -1.02667 -0.86634 -0.84333 -0.78627 -0.76149 -0.75175 -0.74739 -0.71505 -0.63414 -0.63058 -0.60935 -0.58396 -0.55988 -0.53902 -0.52073 -0.51459 -0.49624 -0.47885 -0.46966 -0.45196 -0.44579 -0.44442 -0.42935 -0.42293 -0.41504 -0.40446 -0.39798 -0.39262 -0.38542 -0.36356 -0.36065 -0.36061 -0.35643 -0.33869 -0.33103 -0.33035 -0.31984 -0.28967 -0.27057 -0.25367 -0.24580 -0.00616 -0.00339 0.01199 0.06218 0.07713 0.08492 0.10242 0.11456 0.12700 0.13216 0.14429 0.14512 0.14807 0.15124 0.15795 0.16407 0.16484 0.16842 0.17997 0.19211 0.19300 0.19551 0.21949 0.22538 0.24787 0.24860 0.26993 0.27689 0.28333 0.29285 0.30231 0.31430 0.33107 0.34179 0.35267 0.36696 0.46139 0.49197 0.49313 0.50957 0.51552 0.52766 0.53067 0.54293 0.54315 0.54628 0.56187 0.57134 0.58075 0.58423 0.59186 0.60110 0.60577 0.60776 0.61888 0.62389 0.63235 0.64213 0.66105 0.67484 0.67633 0.68369 0.70823 0.71669 0.74053 0.74290 0.76804 0.77048 0.79968 0.80892 0.82011 0.82183 0.82682 0.83617 0.84811 0.84852 0.85858 0.86838 0.87483 0.89475 0.90207 0.90318 0.90679 0.91959 0.92475 0.92969 0.94160 0.95140 0.95592 0.96319 0.96491 0.98019 0.98672 1.02607 1.03366 1.04567 1.08595 1.11162 1.11959 1.14994 1.17178 1.18461 1.19160 1.21389 1.21653 1.26159 1.26168 1.31431 1.34767 1.34836 1.40856 1.42639 1.44237 1.44720 1.47074 1.48160 1.48765 1.50761 1.51121 1.52056 1.54688 1.57270 1.62267 1.65584 1.67381 1.69513 1.70693 1.71519 1.72461 1.75237 1.75943 1.77184 1.79932 1.80453 1.82530 1.84794 1.85766 1.89375 1.90609 1.91620 1.91915 1.93920 1.95957 1.96330 1.97973 1.99231 2.00457 2.02341 2.03356 2.03725 2.05422 2.08596 2.08704 2.09325 2.13236 2.14001 2.14364 2.16111 2.17674 2.19651 2.22364 2.24446 2.26444 2.30237 2.30670 2.30962 2.33295 2.34322 2.35524 2.38710 2.41078 2.41839 2.44823 2.45580 2.51661 2.52037 2.55807 2.57775 2.63844 2.64113 2.65979 2.66379 2.67748 2.69698 2.72371 2.73096 2.74814 2.75698 2.77671 2.79923 2.85472 2.88479 2.93875 3.00361 3.07309 3.08364 3.18155 3.40654 4.05424 4.07207 4.09129 4.11345 4.16026 4.20947 4.24149 4.24914 4.32627 4.39801 4.44510 4.55841 4.60100 4.61862 4.71255 4.74582 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 32 C O H O 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 C H 0.620296 -0.476275 0.182647 -0.440568 0.328784 -0.284847 -0.284846 -0.271779 0.152237 0.144424 -0.271778 0.152237 0.144424 -0.183182 0.151199 0.137191 0.151198 0.137192 0.127905 0.186417 -0.195575 -0.184323 -0.127028 0.125036 -0.130747 0.122856 -0.130039 0.130918 0.130443 0.130571 -0.457635 0.182646 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 259.931 -7.506 235.947 -0.032 -0.009 135.635 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6592 0.2238 -0.0000 4.6646 -122.3942 -89.5479 -93.6677 0.1181 -0.0002 0.0001 -20.5243 12.3221 8.2022 0.1181 -0.0002 0.0001 197.5148 1.8802 0.0000 6.1918 -11.4431 0.0003 -30.6108 -0.5755 -0.0000 -0.0014 -6175.4274 -556.5393 -401.3584 114.4859 -0.0158 2.9770 -0.0010 0.0028 -0.0002 -985.5246 -995.7685 -168.2448 0.0026 -0.0013 -10.8876 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -693.6133935 5.851E-9 2.14E-6 5.2604295,-11.3585735,6.0981439,8.9470538,-0.0054712,0.0028486 C01 [X(C14H16O2)] 0.6457571 -1.7178295 0.0005491 -0.000000043 -0.000000735 -0.000000044 -0.000000213 0.000000345 0.000000041 -0.000000352 -0.000000634 -0.000001859 -0.000000815 -0.000000749 -0.000000003 -0.000000368 0.000005020 -0.000000077 -0.000003386 -0.000000869 -0.000002839 -0.000003347 -0.000001020 0.000002933 0.000004486 0.000004098 -0.000006440 -0.000001242 0.000000431 -0.000000453 -0.000000798 -0.000000072 0.000000251 0.000004477 0.000003864 0.000006387 -0.000001207 0.000000398 0.000000409 -0.000000780 -0.000000077 -0.000000241 -0.000008141 -0.000006641 -0.000000131 -0.000000689 0.000000645 -0.000000589 0.000001942 0.000001627 -0.000002804 -0.000000671 0.000000630 0.000000592 0.000001778 0.000001415 0.000002589 0.000000092 -0.000004134 0.000000033 0.000003651 -0.000002039 0.000000044 -0.000000224 0.000000987 -0.000000033 0.000002350 -0.000003288 0.000000134 0.000000619 -0.000000032 -0.000000001 0.000000195 0.000000593 -0.000000010 0.000000605 0.000001067 0.000000039 -0.000001016 0.000000166 0.000000156 0.000001027 0.000000809 -0.000000001 0.000000772 0.000000648 0.000000012 0.000001141 -0.000000170 0.000000018 0.000001071 0.000000286 0.000000013 -0.000000562 -0.000001998 -0.000000018 -0.000000353 -0.000000572 0.000001890 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9709,4.5172,-.0008;2.3421,4.5749,-.0024;.4565,2.5591,.8952;.1989,5.4308,-.0006;2.4563,3.0921,-.0015;3.1587,2.6088,-1.2625;3.1616,2.6107,1.2587;3.2713,1.0765,-1.2672;4.1588,3.0609,-1.2933;2.6182,2.9666,-2.1469;3.2742,1.0784,1.2654;4.1618,3.0628,1.2865;2.6231,2.9698,2.1438;3.9861,.5535,-.0013;3.8064,.7404,-2.1625;2.2656,.6367,-1.3229;3.8113,.7437,2.16;2.2687,.6386,1.3241;5.0003,.9799,-.0028;4.1187,-.9586,-.0003;5.381,-1.5643,-.0012;2.9862,-1.787,.0015;5.514,-2.9543,-.0004;6.2714,-.9391,-.0027;3.1128,-3.1757,.0024;1.9933,-1.3436,.0023;4.379,-3.7656,.0015;6.5047,-3.4015,-.0011;2.2218,-3.7984,.0039;4.4786,-4.8477,.0022;.9131,2.9909,.0004;.4545,2.5578,-.8927; Gaussian 16 GINC-A4 ERMJ26 Carbene Lactone ES64L-G16RevC.01 90 C1[X(C14H16O2)] 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 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9709,4.5172,-.0008;2.3421,4.5749,-.0024;.4565,2.5591,.8952;.1989,5.4308,-.0006;2.4562,3.0921,-.0015;3.1587,2.6088,-1.2625;3.1616,2.6107,1.2587;3.2713,1.0765,-1.2672;4.1588,3.0608,-1.2933;2.6182,2.9666,-2.1469;3.2742,1.0784,1.2654;4.1618,3.0628,1.2865;2.6231,2.9698,2.1438;3.9861,.5535,-.0013;3.8064,.7404,-2.1625;2.2656,.6367,-1.3229;3.8113,.7437,2.16;2.2687,.6386,1.3241;5.0003,.9799,-.0028;4.1187,-.9586,-.0003;5.381,-1.5643,-.0012;2.9862,-1.787,.0015;5.514,-2.9543,-.0004;6.2714,-.9391,-.0027;3.1128,-3.1757,.0024;1.9933,-1.3436,.0023;4.379,-3.7656,.0015;6.5047,-3.4015,-.0011;2.2218,-3.7984,.0039;4.4786,-4.8477,.0022;.9131,2.9909,.0004;.4545,2.5578,-.8927; Carbene Lactone Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 31 6 7 31 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3724 1.1961 1.5275 1.4872 1.0934 1.5222 1.5222 1.5465 1.5364 1.098 1.0965 1.5364 1.098 1.0965 1.545 1.0958 1.0991 1.545 1.0958 1.0991 1.1002 1.5179 1.4002 1.4031 1.3964 1.088 1.3945 1.0874 1.3951 1.0869 1.3969 1.087 1.0866 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 4 1 2 2 2 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 3 3 5 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 4 31 31 5 6 7 31 7 31 31 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 5 32 5 32 32 127.7916 94.5776 137.6309 91.9942 110.5734 110.5734 89.3506 111.8139 116.1464 116.1464 110.6687 108.2306 109.7038 110.1045 111.0429 106.9811 110.6688 108.2306 109.7038 110.1045 111.0429 106.9811 111.6556 110.1314 109.4019 109.8572 109.2323 106.4184 111.6557 110.1313 109.4021 109.8572 109.2321 106.4184 110.0958 107.1109 112.2196 107.1109 112.2194 107.7917 120.6413 121.1745 118.1842 121.095 119.2887 119.6163 120.9754 119.7541 119.2705 120.0945 119.7536 120.1519 120.1877 119.7403 120.0719 119.4631 120.2993 120.2376 114.2693 84.0776 114.2693 116.3248 109.6925 116.3248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 31 2 2 2 4 4 4 1 1 1 2 2 2 7 7 7 31 31 31 2 2 2 6 6 6 31 31 31 2 2 2 6 6 6 7 7 7 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 29 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 31 31 31 31 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 27 5 5 3 5 32 3 5 32 6 7 31 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 3 32 1 3 32 1 3 32 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 30 180.0 0.0 116.2501 0.0 -116.25 -63.7499 -180.0 63.75 117.8048 -117.8048 0.0 -179.7066 59.5596 -56.8364 56.6153 -64.1185 179.4855 -79.8739 159.3923 42.9963 179.7067 -59.5594 56.8365 -56.6151 64.1188 -179.4853 79.8741 -159.392 -42.9961 0.0 -114.1873 114.1872 -112.7013 133.1115 1.486 112.7012 -1.4861 -133.1115 -55.8582 -178.1886 65.1787 63.7552 -58.5752 -175.2079 -177.9471 59.7225 -56.9102 55.8578 178.1882 -65.1791 -63.7556 58.5747 175.2075 177.9468 -59.7229 56.9099 54.8985 -61.2331 -179.3393 177.386 61.2544 -56.8518 -66.237 177.6314 59.5252 -54.8983 61.2333 179.3394 -177.3858 -61.2541 56.8519 66.2374 -177.631 -59.5249 117.7055 -62.2947 -117.6984 62.3014 0.0035 -179.9967 179.9999 -0.0002 0.0001 180.0 -179.9999 0.0002 -0.0001 180.0 0.0 179.9999 -179.9999 0.0 0.0001 -179.9999 180.0 0.0 -0.0001 179.9999 -180.0 0.0 0.0 -179.9999 180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00243 0.00370 0.00485 0.00529 0.00620 0.01577 0.01619 0.01647 0.01716 0.01722 0.01753 0.02172 0.02372 0.02462 0.02649 0.02745 0.02847 0.03465 0.03755 0.03839 0.03981 0.04056 0.04122 0.04165 0.04392 0.04835 0.05071 0.05076 0.05105 0.05681 0.06131 0.06243 0.06323 0.06931 0.07061 0.07473 0.07539 0.07830 0.08940 0.09825 0.11097 0.11258 0.11414 0.11921 0.12289 0.12569 0.13024 0.13152 0.17839 0.17889 0.18790 0.19104 0.19219 0.19483 0.19720 0.20598 0.21326 0.24112 0.24616 0.24877 0.25005 0.26682 0.27462 0.28128 0.29165 0.29634 0.31325 0.32580 0.32794 0.32815 0.32972 0.33006 0.33222 0.33740 0.33857 0.33961 0.34189 0.34250 0.34825 0.35572 0.35894 0.35944 0.36022 0.36162 0.41879 0.42363 0.47231 0.47346 0.51212 0.93983 Angle between quadratic step and forces= 67.39 degrees. 1 2 0.00011327 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.59351 2.26023 2.88647 2.81037 2.06623 2.87662 2.87662 2.92248 2.90347 2.07489 2.07209 2.90347 2.07489 2.07209 2.91959 2.07074 2.07695 2.91959 2.07074 2.07695 2.07904 2.86846 2.64592 2.65147 2.63872 2.05596 2.63527 2.05485 2.63644 2.05398 2.63969 2.05407 2.05344 2.06623 2.23038 1.65069 2.40211 1.60560 1.92987 1.92987 1.55946 1.95152 2.02714 2.02714 1.93153 1.88898 1.91469 1.92169 1.93807 1.86717 1.93154 1.88898 1.91469 1.92169 1.93806 1.86717 1.94876 1.92216 1.90942 1.91737 1.90646 1.85735 1.94876 1.92215 1.90943 1.91737 1.90646 1.85735 1.92153 1.86944 1.95860 1.86944 1.95860 1.88132 2.10559 2.11489 2.06270 2.11351 2.08198 2.08770 2.11142 2.09010 2.08166 2.09604 2.09010 2.09705 2.09767 2.08986 2.09565 2.08502 2.09962 2.09854 1.99438 1.46743 1.99438 2.03025 1.91450 2.03025 3.14159 -0.00000 2.02895 0.00000 -2.02894 -1.11265 -3.14159 1.11265 2.05608 -2.05608 0.00000 -3.13647 1.03951 -0.99198 0.98812 -1.11908 3.13261 -1.39406 2.78192 0.75043 3.13647 -1.03951 0.99198 -0.98812 1.11908 -3.13261 1.39407 -2.78192 -0.75042 -0.00000 -1.99294 1.99294 -1.96701 2.32323 0.02594 1.96701 -0.02594 -2.32323 -0.97491 -3.10998 1.13758 1.11274 -1.02233 -3.05795 -3.10576 1.04235 -0.99327 0.97490 3.10997 -1.13759 -1.11275 1.02232 3.05795 3.10576 -1.04236 0.99326 0.95816 -1.06872 -3.13006 3.09597 1.06909 -0.99225 -1.15605 3.10025 1.03891 -0.95816 1.06872 3.13006 -3.09597 -1.06909 0.99225 1.15606 -3.10025 -1.03891 2.05435 -1.08725 -2.05422 1.08736 0.00006 -3.14153 3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 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-0.00000 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 0.00004 0.00002 0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00009 0.00009 0.00012 0.00010 0.00010 0.00013 0.00010 0.00009 0.00013 -0.00009 -0.00008 -0.00012 -0.00009 -0.00009 -0.00013 -0.00009 -0.00009 -0.00012 -0.00019 -0.00018 -0.00011 -0.00018 -0.00017 -0.00010 -0.00020 -0.00020 -0.00012 0.00019 0.00018 0.00011 0.00018 0.00017 0.00010 0.00019 0.00019 0.00012 -0.00012 -0.00011 -0.00000 0.00000 -0.00006 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2.59351 2.26023 2.88647 2.81037 2.06622 2.87663 2.87663 2.92247 2.90347 2.07489 2.07209 2.90347 2.07489 2.07209 2.91962 2.07074 2.07694 2.91962 2.07074 2.07694 2.07904 2.86847 2.64592 2.65147 2.63872 2.05596 2.63527 2.05485 2.63644 2.05398 2.63969 2.05407 2.05344 2.06622 2.23038 1.65069 2.40211 1.60560 1.92987 1.92987 1.55947 1.95153 2.02713 2.02713 1.93155 1.88898 1.91469 1.92170 1.93805 1.86717 1.93155 1.88898 1.91469 1.92170 1.93805 1.86717 1.94880 1.92215 1.90941 1.91736 1.90648 1.85733 1.94880 1.92215 1.90941 1.91736 1.90648 1.85733 1.92161 1.86941 1.95861 1.86941 1.95861 1.88127 2.10558 2.11490 2.06270 2.11351 2.08198 2.08770 2.11142 2.09010 2.08167 2.09604 2.09010 2.09705 2.09767 2.08986 2.09565 2.08503 2.09962 2.09854 1.99438 1.46743 1.99438 2.03026 1.91448 2.03026 3.14159 -0.00000 2.02895 0.00000 -2.02895 -1.11264 -3.14159 1.11264 2.05608 -2.05608 0.00000 -3.13644 1.03953 -0.99196 0.98815 -1.11907 3.13263 -1.39402 2.78194 0.75046 3.13644 -1.03953 0.99196 -0.98815 1.11907 -3.13263 1.39402 -2.78194 -0.75046 -0.00000 -1.99295 1.99295 -1.96701 2.32323 0.02594 1.96701 -0.02594 -2.32323 -0.97482 -3.10989 1.13771 1.11284 -1.02223 -3.05782 -3.10567 1.04245 -0.99314 0.97482 3.10989 -1.13771 -1.11284 1.02223 3.05782 3.10567 -1.04245 0.99314 0.95797 -1.06890 -3.13017 3.09579 1.06892 -0.99235 -1.15625 3.10006 1.03879 -0.95797 1.06890 3.13017 -3.09579 -1.06892 0.99235 1.15625 -3.10006 -1.03879 2.05423 -1.08736 -2.05423 1.08737 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000495 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.344518e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 14 14 20 20 21 21 22 22 23 23 25 25 27 31 2 4 31 5 31 6 7 31 8 9 10 11 12 13 14 15 16 14 17 18 19 20 21 22 23 24 25 26 27 28 27 29 30 32 1.3724 1.1961 1.5275 1.4872 1.0934 1.5222 1.5222 1.5465 1.5364 1.098 1.0965 1.5364 1.098 1.0965 1.545 1.0958 1.0991 1.545 1.0958 1.0991 1.1002 1.5179 1.4002 1.4031 1.3964 1.088 1.3945 1.0874 1.3951 1.0869 1.3969 1.087 1.0866 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 4 1 2 2 2 6 6 7 5 5 5 8 8 9 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 14 14 21 20 20 23 20 20 25 21 21 27 22 22 27 23 23 25 1 1 1 3 3 5 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 27 27 27 31 31 31 31 31 31 4 31 31 5 6 7 31 7 31 31 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 21 22 22 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 3 5 32 5 32 32 127.7916 94.5776 137.6309 91.9942 110.5734 110.5734 89.3506 111.8139 116.1464 116.1464 110.6687 108.2306 109.7038 110.1045 111.0429 106.9811 110.6688 108.2306 109.7038 110.1045 111.0429 106.9811 111.6556 110.1314 109.4019 109.8572 109.2323 106.4184 111.6557 110.1313 109.4021 109.8572 109.2321 106.4184 110.0958 107.1109 112.2196 107.1109 112.2194 107.7917 120.6413 121.1745 118.1842 121.095 119.2887 119.6163 120.9754 119.7541 119.2705 120.0945 119.7536 120.1519 120.1877 119.7403 120.0719 119.4631 120.2993 120.2376 114.2693 84.0776 114.2693 116.3248 109.6925 116.3248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 31 2 2 2 4 4 4 1 1 1 2 2 2 7 7 7 31 31 31 2 2 2 6 6 6 31 31 31 2 2 2 6 6 6 7 7 7 5 5 5 9 9 9 10 10 10 5 5 5 12 12 12 13 13 13 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 11 11 19 19 14 14 22 22 14 14 21 21 20 20 24 24 20 20 26 26 21 21 28 28 22 22 29 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 31 31 31 31 31 31 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 27 27 27 5 5 3 5 32 3 5 32 6 7 31 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 1 3 32 1 3 32 1 3 32 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 21 22 21 22 21 22 23 24 23 24 25 26 25 26 27 28 27 28 27 29 27 29 25 30 25 30 23 30 23 180.0 0.0 116.2501 0.0 -116.25 -63.7499 -180.0 63.75 117.8048 -117.8048 0.0 -179.7066 59.5596 -56.8364 56.6153 -64.1185 179.4855 -79.8739 159.3923 42.9963 179.7067 -59.5594 56.8365 -56.6151 64.1188 -179.4853 79.8741 -159.392 -42.9961 0.0 -114.1873 114.1872 -112.7013 133.1115 1.486 112.7012 -1.4861 -133.1115 -55.8582 -178.1886 65.1787 63.7552 -58.5752 -175.2079 -177.9471 59.7225 -56.9102 55.8578 178.1882 -65.1791 -63.7556 58.5747 175.2075 177.9468 -59.7229 56.9099 54.8985 -61.2331 -179.3393 177.386 61.2544 -56.8518 -66.237 177.6314 59.5252 -54.8983 61.2333 179.3394 -177.3858 -61.2541 56.8519 66.2374 -177.631 -59.5249 117.7055 -62.2947 -117.6984 62.3014 0.0035 -179.9967 -180.0001 -0.0002 0.0001 -180.0 180.0001 0.0002 -0.0001 -180.0 0.0 179.9999 -179.9999 0.0 0.0001 -179.9999 180.0 0.0 -0.0001 179.9999 180.0 0.0 0.0 -179.9999 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 272 A 272 A 272 512 272 58 58 1057.6471941621 32 32 32 1.00e+00 60 F 0.000000 1.372426 0.000000 2.213948 2.902484 0.000000 1.196061 2.307795 3.019146 0.000000 2.058477 1.487186 2.255427 3.250411 0.000000 3.165493 2.473868 3.458310 4.279747 1.522244 0.000000 3.165492 2.473868 2.729849 4.279746 1.522244 2.521228 0.000000 4.328298 3.834275 3.846709 5.477557 2.515743 1.536448 2.957366 0.000000 3.735566 2.694268 4.329930 4.792562 2.137422 1.097986 2.776661 2.173937 0.000000 3.118330 2.694768 3.754138 4.065964 2.155246 1.096505 3.467039 2.184687 1.763841 0.000000 4.328300 3.834277 3.204525 5.477559 2.515744 2.957366 1.536449 2.532631 3.355546 3.954723 0.000000 3.735563 2.694266 3.759750 4.792558 2.137422 2.776663 1.097986 3.355550 2.579806 3.765704 2.173937 0.000000 3.118329 2.694770 2.534133 4.065962 2.155246 3.467039 1.096505 3.954721 3.765703 4.290782 2.184687 1.763841 0.000000 4.980236 4.344461 4.157445 6.175029 2.963937 2.549435 2.549437 1.544982 2.825928 3.506834 1.544983 2.825934 3.506836 0.000000 5.193935 4.638209 4.886568 6.299762 3.467441 2.172636 3.951990 1.095790 2.502833 2.523448 3.485387 4.173161 4.991439 2.176661 0.000000 4.299171 4.154388 3.447989 5.385464 2.794918 2.165770 3.371081 1.099073 3.075999 2.496366 2.812789 4.036145 4.193974 2.171083 1.757708 0.000000 5.193937 4.638209 4.018741 6.299764 3.467441 3.951988 2.172636 3.485386 4.173153 4.991439 1.095790 2.502830 2.523449 2.176662 4.322446 3.811950 0.000000 4.299181 4.154396 2.675076 5.385473 2.794926 3.371086 2.165773 2.812790 4.036146 4.193983 1.099073 3.076001 2.496366 2.171082 3.811950 2.646980 1.757708 0.000000 5.361850 4.471069 4.893537 6.547108 3.306642 2.762624 2.762628 2.144198 2.589224 3.770808 2.144198 2.589233 3.770812 1.100183 2.479333 3.055987 2.479332 3.055986 0.000000 6.316121 5.811702 5.156337 7.495937 4.378568 3.904012 3.904013 2.542585 4.222510 4.718744 2.542583 4.222514 4.718743 1.517922 2.767509 2.779907 2.767508 2.779900 2.129565 0.000000 7.512297 6.850181 6.485157 8.705519 5.498772 4.893336 4.893298 3.609372 4.955345 5.724186 3.609318 4.955311 5.724130 2.535932 3.530193 4.036941 3.530099 4.036885 2.572502 1.400163 0.000000 6.618485 6.394382 5.107492 7.737246 4.907756 4.577178 4.577215 3.144917 5.152972 5.229493 3.144972 5.153009 5.229546 2.545136 3.426842 2.854355 3.426930 2.854412 3.422304 1.403095 2.405180 0.000000 8.744354 8.170057 7.535118 9.927745 6.775602 6.171632 6.171600 4.783524 6.300046 6.931845 4.783480 6.300018 6.931795 3.826120 4.608881 5.019577 4.608804 5.019527 3.967573 2.435104 1.396351 2.784316 0.000000 7.606988 6.770733 6.845148 8.800568 5.550256 4.885026 4.884962 3.829091 4.704027 5.761732 3.829004 4.703963 5.761638 2.729494 3.682608 4.502438 3.682452 4.502356 2.301692 2.152808 1.087966 3.392858 2.152903 0.000000 7.985575 7.788849 6.382905 9.086413 6.302119 5.921429 5.921456 4.440578 6.455097 6.526292 4.440614 6.455126 6.526331 3.830145 4.528145 4.124151 4.528208 4.124185 4.564197 2.434632 2.782390 1.394525 2.411383 3.870344 0.000000 5.949352 5.928774 4.288408 7.008019 4.459800 4.310404 4.310477 3.016936 5.076162 4.856690 3.017042 5.076228 4.856798 2.751443 3.509488 2.398284 3.509647 2.398420 3.800109 2.159956 3.394922 1.087379 3.871633 4.297173 2.147070 0.000000 8.956603 8.585631 7.495794 10.101834 7.122159 6.612141 6.612138 5.126677 6.951680 7.282768 5.126671 6.951680 7.282761 4.336962 5.031402 5.059693 5.031394 5.059680 4.785993 2.819052 2.418655 2.419699 1.395143 3.401576 1.396865 3.399648 0.000000 9.660650 8.997162 8.538846 10.852241 7.652170 6.993577 6.993529 5.666547 6.995296 7.762800 5.666484 6.995251 7.762725 4.688786 5.395128 6.001921 5.395015 6.001853 4.632372 3.414737 2.153508 3.871208 1.086921 2.473420 3.399394 4.958543 2.156662 0.000000 8.409190 8.374152 6.658002 9.448281 6.894477 6.598021 6.598066 5.146045 7.244586 7.109714 5.146104 7.244631 7.109782 4.695939 5.273004 4.629478 5.273105 4.629540 5.527378 3.415020 3.869336 2.151765 3.398633 4.957297 1.086969 2.465398 2.157402 4.301201 0.000000 10.000267 9.661747 8.475564 11.133842 8.193275 7.677307 7.677303 6.177777 8.020324 8.315195 6.177771 8.020324 8.315187 5.423593 6.030295 6.060621 6.030287 6.060607 5.850858 3.905684 3.405140 3.405165 2.157984 4.300189 2.158881 4.295932 1.086632 2.489322 2.488745 0.000000 1.527453 2.133372 1.093401 2.542285 1.546508 2.604556 2.604556 3.291332 3.494783 2.742102 3.291335 3.494782 2.742101 3.922303 4.256018 3.020381 4.256023 3.020393 4.555215 5.086682 6.380637 5.208224 7.517560 6.644991 6.547197 4.467064 7.593602 8.492807 6.914262 8.611370 0.000000 2.213948 2.902484 1.787951 3.019147 2.255427 2.729848 3.458310 3.204520 3.759751 2.534135 3.846713 4.329930 3.754136 4.157444 4.018733 2.675064 4.886573 3.448001 4.893536 5.156337 6.485177 5.107469 7.535136 6.845181 6.382888 4.288356 7.495797 8.538874 6.657971 8.475567 1.093401 0.000000 C14H16O2 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 0 200.14859999999993 AuxInfo=1/0/N:1;5;6;7;8;11;14;20;21;22;23;25;27;31;2;4;3;9;10;12;13;15;16;17;18;19;24;26;28;29;30;32/rA:32nC0O0H0O0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0795,.5008,0;-3.5889,-.781,.0001;-2.4854,1.7503,-.8941;-5.2242,.8474,-.0001;-2.1823,-.298,0;-1.4605,-.753,1.2607;-1.4605,-.7532,-1.2606;-.0091,-.249,1.2663;-1.4791,-1.8504,1.29;-2.0034,-.3997,2.1454;-.0091,-.2492,-1.2663;-1.4791,-1.8506,-1.2898;-2.0034,-.4,-2.1454;.7547,-.6964,.0001;.5114,-.6082,2.1613;-.0039,.8485,1.3234;.5114,-.6085,-2.1612;-.0039,.8483,-1.3236;.7653,-1.7965,.0001;2.1955,-.2187,0;3.252,-1.1376,0;2.5072,1.1494,0;4.5808,-.7087,0;3.0309,-2.2028,0;3.8323,1.5836,0;1.7066,1.8852,0;4.8758,.655,0;5.384,-1.441,0;4.0509,2.6484,-.0001;5.9087,.9924,-.0001;-2.7011,1.1589,-.0001;-2.4854,1.7504,.8938; 1.8253775 0.2255078 0.2187496 1 -693.613393502 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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=706935209. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.25D-14 1.01D-09 XBig12= 1.64D+02 6.32D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.25D-14 1.01D-09 XBig12= 2.86D+01 1.12D+00. 96 vectors produced by pass 2 Test12= 1.25D-14 1.01D-09 XBig12= 2.57D-01 8.08D-02. 96 vectors produced by pass 3 Test12= 1.25D-14 1.01D-09 XBig12= 9.65D-04 6.35D-03. 96 vectors produced by pass 4 Test12= 1.25D-14 1.01D-09 XBig12= 1.18D-06 1.23D-04. 71 vectors produced by pass 5 Test12= 1.25D-14 1.01D-09 XBig12= 8.73D-10 2.89D-06. 6 vectors produced by pass 6 Test12= 1.25D-14 1.01D-09 XBig12= 6.16D-13 6.63D-08. 2 vectors produced by pass 7 Test12= 1.25D-14 1.01D-09 XBig12= 4.06D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 559 with 99 vectors. Isotropic polarizability for W= 0.000000 141.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2074.100S 2026-05-19T21:43:17.000 -19.18217 -19.13944 -10.31505 -10.26293 -10.21068 -10.20453 -10.19984 -10.19822 -10.19821 -10.19797 -10.19796 -10.19457 -10.19393 -10.19309 -10.19264 -10.19238 -1.10041 -1.02667 -0.86634 -0.84333 -0.78627 -0.76149 -0.75175 -0.74739 -0.71505 -0.63414 -0.63058 -0.60935 -0.58396 -0.55988 -0.53902 -0.52073 -0.51459 -0.49624 -0.47885 -0.46966 -0.45196 -0.44579 -0.44442 -0.42935 -0.42293 -0.41504 -0.40446 -0.39798 -0.39262 -0.38542 -0.36356 -0.36065 -0.36061 -0.35643 -0.33869 -0.33103 -0.33035 -0.31984 -0.28967 -0.27057 -0.25367 -0.24580 -0.00616 -0.00339 0.01199 0.06218 0.07713 0.08492 0.10242 0.11456 0.12700 0.13216 0.14429 0.14512 0.14807 0.15124 0.15795 0.16407 0.16484 0.16842 0.17997 0.19211 0.19300 0.19551 0.21949 0.22538 0.24787 0.24860 0.26993 0.27689 0.28333 0.29285 0.30231 0.31430 0.33107 0.34179 0.35267 0.36697 0.46139 0.49197 0.49313 0.50957 0.51552 0.52766 0.53067 0.54293 0.54315 0.54628 0.56187 0.57134 0.58075 0.58423 0.59186 0.60110 0.60577 0.60776 0.61888 0.62389 0.63235 0.64213 0.66105 0.67484 0.67633 0.68369 0.70823 0.71669 0.74053 0.74290 0.76804 0.77048 0.79968 0.80892 0.82011 0.82183 0.82682 0.83617 0.84811 0.84852 0.85858 0.86838 0.87483 0.89475 0.90207 0.90318 0.90679 0.91959 0.92475 0.92969 0.94160 0.95140 0.95592 0.96319 0.96491 0.98019 0.98672 1.02607 1.03366 1.04567 1.08595 1.11162 1.11959 1.14994 1.17178 1.18461 1.19160 1.21389 1.21653 1.26159 1.26168 1.31431 1.34767 1.34836 1.40856 1.42639 1.44237 1.44720 1.47074 1.48160 1.48765 1.50761 1.51121 1.52056 1.54688 1.57270 1.62267 1.65584 1.67381 1.69513 1.70693 1.71519 1.72461 1.75237 1.75943 1.77184 1.79932 1.80453 1.82530 1.84794 1.85766 1.89375 1.90609 1.91620 1.91915 1.93920 1.95957 1.96330 1.97973 1.99231 2.00457 2.02341 2.03356 2.03725 2.05422 2.08596 2.08704 2.09325 2.13236 2.14001 2.14364 2.16111 2.17674 2.19651 2.22364 2.24446 2.26444 2.30237 2.30670 2.30962 2.33295 2.34322 2.35524 2.38710 2.41078 2.41839 2.44823 2.45580 2.51661 2.52037 2.55807 2.57775 2.63844 2.64113 2.65979 2.66379 2.67748 2.69698 2.72371 2.73096 2.74814 2.75698 2.77671 2.79923 2.85472 2.88479 2.93875 3.00361 3.07309 3.08364 3.18155 3.40654 4.05424 4.07207 4.09129 4.11345 4.16026 4.20947 4.24150 4.24914 4.32627 4.39801 4.44510 4.55841 4.60100 4.61862 4.71255 4.74582 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 32 C O H O 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 C H 0.620296 -0.476276 0.182647 -0.440568 0.328784 -0.284847 -0.284846 -0.271779 0.152237 0.144424 -0.271777 0.152237 0.144424 -0.183183 0.151199 0.137191 0.151198 0.137191 0.127905 0.186416 -0.195575 -0.184323 -0.127027 0.125037 -0.130747 0.122856 -0.130039 0.130918 0.130443 0.130571 -0.457635 0.182646 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 11 14 20 21 22 23 25 27 31 C O O C C C C C C C C C C C C C 0.620296 -0.476276 -0.440568 0.328784 0.011815 0.011815 0.016611 0.016612 -0.055278 0.186416 -0.070539 -0.061466 0.003890 -0.000304 0.000532 -0.092342 0.00000 198.112 -2.646 134.621 -0.001 -0.001 91.445 260.191 -7.154 235.543 -0.001 -0.003 135.331 -6.7311 0.0002 0.0008 0.0009 2.4894 7.8943 38.0212 44.6636 76.6647 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 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0109 44.6635 76.6620 99.7579 153.3901 196.7164 219.7348 276.9543 292.0959 329.4335 401.8618 417.7577 430.8022 432.5951 469.3899 490.9330 525.6356 544.7966 547.9094 635.1784 639.6959 687.4890 716.8320 775.4027 805.0650 811.3093 812.5424 859.6742 879.4832 905.7105 913.1206 927.2005 965.4070 965.4435 978.0815 994.1199 996.6701 998.9839 1017.6116 1034.8583 1054.7439 1064.7577 1088.5157 1101.4019 1111.1472 1150.5140 1164.2789 1198.3351 1202.0173 1220.0483 1225.6444 1231.4575 1239.5134 1303.6531 1310.3138 1314.6627 1345.5765 1347.7206 1368.7255 1379.9480 1384.9324 1396.8569 1402.5411 1427.9047 1486.1252 1503.7577 1513.2060 1520.2117 1526.1100 1538.7905 1547.9978 1643.4460 1665.7598 1936.3156 3011.8979 3034.5140 3040.4985 3043.3241 3048.2831 3086.7997 3089.5755 3092.0351 3093.8153 3095.9732 3148.3989 3171.3370 3175.3064 3186.7754 3195.5042 3207.9588 4.1346 5.6056 4.3951 4.8951 4.1441 2.1400 6.7454 4.6687 2.9846 2.9365 2.3183 2.9929 5.1774 2.6317 3.2835 2.1066 2.2466 3.9892 3.1606 6.2710 5.4069 3.0216 1.7852 1.9374 6.4238 1.4499 2.6633 1.2464 2.9278 1.6497 4.4708 1.4662 3.9964 1.3536 1.5736 1.3204 2.6911 1.7704 6.1482 2.3880 2.3222 2.1627 2.2476 1.4045 1.6631 2.3560 1.3519 2.2954 1.1118 1.5361 1.1555 2.0488 2.0456 2.1634 1.3450 1.6367 1.3171 2.0560 2.0008 1.7962 1.4489 1.2930 1.5508 1.4854 1.1237 2.1058 1.0824 1.0928 1.0951 1.1057 2.1368 5.2892 5.4575 12.8582 1.0823 1.0667 1.0675 1.0605 1.0609 1.0991 1.0980 1.1017 1.0682 1.0947 1.1083 1.0863 1.0866 1.0899 1.0940 1.0979 0.0035 0.0066 0.0152 0.0287 0.0574 0.0488 0.1919 0.2110 0.1500 0.1878 0.2206 0.3077 0.5661 0.2902 0.4262 0.2991 0.3657 0.6976 0.5590 1.4906 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