Gaussian 16 GINC-LOCALHOST GILBERTO MN15/def2svp ES64L-G16RevA.03 22-Dec-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 40 40 83 83 408 (5D, 7F) def2SVP 114 114 C1[X(C18H17N2NaO2)] C1[X(C18H17N2NaO2)] RMN15 def2SVP FTS # opt=(calcFC,ts,noeigen,maxstep=10) freq=noraman scrf=(smd,solvent=ethanol) def2svp mn15 guess=read 299.1945699999999 0 1 AuxInfo=1/0/N:1;2;3;6;7;8;9;10;12;14;18;22;23;25;26;28;31;36;5;20;40;4;34;11;13;15;16;17;19;21;24;27;29;30;32;33;35;37;38;39/rA:40nC0C0C0O0N0C0C0C0C0C0H0C0H0C0H0H0H0C0H0N0H0C0C0H0C0C0H0C0H0H0C0H0H0O0H0C0H0H0H0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.521,1.3416,-.3944;-.9762,-.3179,.3486;-3.1006,-1.0658,.3715;-1.2764,1.937,-.1592;1.2944,2.1867,-.7336;.2813,-.0679,-.0937;1.3458,-1.0491,-.3745;1.4644,-2.2139,.4067;2.2747,-.844,-1.411;2.4804,-3.1401,.1628;.7722,-2.3796,1.2389;3.2932,-1.7668,-1.6492;2.2001,.0544,-2.0295;3.404,-2.9181,-.8629;2.5581,-4.0342,.7886;4.008,-1.585,-2.4575;4.206,-3.6385,-1.0485;-1.8323,.9134,.5472;-1.821,1.1223,1.6485;-1.7456,-1.4321,.5183;-1.4166,-2.3801,.3423;-3.2119,.335,.2777;-4.4548,.9233,.0951;-4.5488,2.0118,.0269;-4.2149,-1.8948,.2934;-5.4643,-1.288,.0964;-6.3552,-1.9184,.0184;-5.5887,.1004,-.0085;-6.5739,.5476,-.1685;-4.1176,-2.9813,.3658;3.8897,.8435,1.1379;2.9598,1.142,1.6632;3.8226,-.2534,.972;4.0121,1.5326,-.0863;3.1099,1.7222,-.4358;5.0922,1.1453,2.0088;5.0396,.5912,2.9615;6.0221,.8527,1.4902;5.1489,2.2249,2.232;-.4509,3.7858,-.8954; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G11/ts13-14/Na_EtOH/ts13-14_Na_EtOH.log nprocshared=44 mem=88GB oldchk=0.chk # opt=(calcFC,ts,noeigen,maxstep=10) freq=noraman scrf=(smd,solvent=et 1/5=1,8=10,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=4,74=-73,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=4/2 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=1,18=20,25=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 7//1,2,3,16 1/5=1,8=10,11=1,18=20,26=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 MN15/def2svp Add virtual bond connecting atoms H35 and N5 Dist= 3.59D+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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 14 18 18 20 22 23 23 25 25 26 26 28 31 31 31 31 34 36 36 36 5 6 40 6 18 20 20 22 25 18 40 35 40 7 8 9 10 11 12 13 14 15 14 16 17 19 22 21 23 24 28 26 30 27 28 29 32 33 34 36 35 37 38 39 1.1947 1.461 2.6776 1.3563 1.5128 1.3646 1.4113 1.4083 1.391 1.3623 2.1544 1.8975 2.3727 1.4748 1.4075 1.4068 1.3963 1.095 1.3948 1.0933 1.398 1.0942 1.3986 1.0942 1.0939 1.121 1.5201 1.0188 1.3871 1.0947 1.4048 1.4029 1.0932 1.0942 1.3979 1.0937 1.109 1.1114 1.4102 1.5151 0.9859 1.1033 1.1042 1.1039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A65 A66 A67 A68 A69 A70 5 6 6 6 18 20 20 22 1 35 1 1 2 6 6 8 7 7 10 7 7 12 8 8 14 9 9 14 10 10 12 2 2 2 4 4 19 2 2 3 3 3 18 22 22 24 3 3 26 25 25 27 23 23 26 32 32 32 33 33 34 31 31 31 31 37 37 38 1 4 1 1 2 2 2 3 3 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 31 31 31 31 31 31 34 36 36 36 36 36 36 40 40 6 40 18 20 20 22 25 25 35 40 2 7 7 8 9 9 10 11 11 12 13 13 14 15 15 14 16 16 12 17 17 4 19 22 19 22 22 3 21 21 18 23 23 24 28 28 26 30 30 27 28 28 26 29 29 33 34 36 34 36 36 35 37 38 39 38 39 39 4 5 147.8896 149.2712 114.6728 135.5488 109.2191 109.9327 128.3343 121.7202 113.6848 151.5806 113.3971 118.965 127.4953 120.3805 121.3264 118.2888 120.8801 119.5876 119.4985 120.7659 119.4407 119.7912 120.241 119.5884 120.1648 120.427 119.5553 120.0177 119.3935 120.285 120.3215 108.2141 105.9601 100.4041 111.4285 124.3574 104.7284 108.4535 123.7901 122.2497 107.1559 120.0924 132.4667 120.4581 118.9789 120.5619 117.6095 121.1529 121.2294 119.0749 121.2955 119.6287 120.2905 119.8949 119.8142 106.595 110.639 109.8555 110.9739 109.2912 109.4418 108.8024 111.0059 110.2173 110.5999 108.2163 108.6023 108.111 44.9093 71.3446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 18 5 18 5 4 35 4 35 40 34 40 34 1 7 1 7 -1 -1 -2 -2 184.5781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0974 191.2099 192.5558 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 6 5 5 40 40 6 18 18 20 20 6 6 6 20 20 20 6 6 18 18 22 22 25 25 20 20 25 25 20 20 22 22 1 40 2 2 19 19 22 22 35 1 1 2 2 6 6 9 9 6 6 8 8 7 7 11 11 7 7 13 13 8 8 15 15 9 9 16 16 2 2 4 4 19 19 3 3 18 18 22 22 24 24 3 3 30 30 25 25 27 27 32 33 36 32 32 32 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 18 18 18 18 18 18 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 31 31 31 31 31 31 31 31 31 31 31 31 5 6 6 6 6 40 6 6 6 6 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 34 34 40 40 40 40 40 40 40 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 28 28 28 28 26 26 26 26 28 28 28 28 34 34 34 36 36 36 36 36 36 36 36 36 35 2 7 2 7 4 1 7 1 7 4 19 22 4 19 22 3 21 3 21 2 21 2 21 18 23 18 23 26 30 26 30 31 31 1 5 1 5 1 5 4 8 9 8 9 10 11 10 11 12 13 12 13 14 15 14 15 14 16 14 16 12 17 12 17 10 17 10 17 3 23 3 23 3 23 24 28 24 28 26 29 26 29 27 28 27 28 23 29 23 29 35 35 35 37 38 39 37 38 39 37 38 39 -21.87 176.3657 -7.6513 -16.9518 159.0311 12.41 -4.7239 179.7067 165.521 -10.0484 18.9306 -100.6824 150.5723 -153.8505 86.5365 -22.2088 -151.2655 2.9158 19.3501 173.5314 -7.6815 -162.342 171.0185 16.358 -6.9547 178.4392 174.2441 -0.362 -177.6358 1.3307 0.9274 179.8939 -35.0086 105.4466 -12.2238 -16.9963 102.4264 97.654 -136.3565 -141.129 -148.4331 150.0316 -29.2 -34.6165 146.1519 -179.0391 -1.1643 0.2155 178.0903 178.704 -0.7478 -0.5432 -179.995 0.3466 179.4768 -177.5302 1.6 0.3119 -179.6932 179.7618 -0.2433 -0.583 179.4163 -179.7082 0.2912 0.2571 -179.7422 -179.7378 0.2629 16.9801 -169.35 137.6756 -48.6545 -92.7341 80.9357 179.6623 -0.706 6.6561 -173.7122 1.1833 -179.0344 -179.1853 0.5969 179.2095 -0.4393 0.2439 -179.405 -0.6124 179.6051 179.7406 -0.0418 -30.3042 87.8102 -151.4916 60.2591 -179.8564 -60.3632 -56.364 63.5205 -176.9862 -178.0805 -58.196 61.2973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 431 A 408 A 703 431 1865.2112731668 40 1.00e+00 60 F Berny optimization. saddle point Step number 7 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04730 0.00070 0.00100 0.00247 0.00318 0.00579 0.00716 0.00821 0.00978 0.01013 0.01178 0.01369 0.01413 0.01455 0.01588 0.01720 0.01763 0.01808 0.01830 0.01916 0.01981 0.02057 0.02224 0.02347 0.02490 0.02535 0.02566 0.02620 0.02706 0.02810 0.02941 0.03020 0.03023 0.03056 0.03290 0.04074 0.04154 0.04214 0.04584 0.04785 0.04858 0.06181 0.06983 0.08769 0.09472 0.09964 0.10068 0.10133 0.10169 0.10757 0.11171 0.11298 0.11651 0.11680 0.11685 0.11755 0.11795 0.12076 0.12562 0.13754 0.15503 0.15703 0.16609 0.17500 0.18101 0.18172 0.18191 0.18242 0.18590 0.20888 0.21450 0.22592 0.23590 0.24133 0.25367 0.25849 0.29265 0.29888 0.30221 0.31657 0.32008 0.32605 0.34145 0.34392 0.34468 0.34568 0.35975 0.36334 0.36402 0.36548 0.36586 0.36627 0.36691 0.36748 0.36807 0.36892 0.37802 0.39921 0.42412 0.42660 0.42858 0.43018 0.43704 0.44147 0.46783 0.47555 0.48262 0.48614 0.49009 0.49417 0.52265 0.52367 0.57094 0.98823 7.375919320e-12 0.00000000e+00 Linear search 1 2 0.00021166 0.00000005 0.00000003 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.27376 2.77749 5.04473 2.55911 2.85234 2.58213 2.66455 2.66374 2.62876 2.59051 4.12892 3.48431 4.46275 2.78325 2.65963 2.65832 2.63769 2.06720 2.63509 2.06321 2.64113 2.06517 2.64228 2.06528 2.06462 2.11154 2.86695 1.92472 2.62094 2.06609 2.65354 2.64994 2.06379 2.06517 2.64070 2.06419 2.09242 2.09802 2.66095 2.86284 1.86409 2.07965 2.08122 2.08071 2.52384 2.67103 1.98463 2.38105 1.90494 1.92097 2.23984 2.12215 2.03238 2.58062 1.95599 2.09632 2.22781 2.09979 2.11756 2.06583 2.10913 2.08586 2.08769 2.10640 2.08234 2.09439 2.09832 2.08792 2.09687 2.10223 2.08688 2.09407 2.08440 2.09906 2.09972 1.87221 1.86206 1.75394 1.94184 2.17095 1.83528 1.88778 2.15677 2.13521 1.86618 2.09745 2.31389 2.10273 2.07584 2.10459 2.05310 2.11410 2.11586 2.07782 2.11809 2.08726 2.09949 2.09251 2.09118 1.85076 1.93087 1.91720 1.93650 1.90764 1.91969 1.88676 1.94063 1.92549 1.93144 1.88645 1.89357 1.88465 0.73482 1.20223 3.27452 3.13781 3.38762 3.33292 -0.37366 3.06673 -0.15254 -0.21511 2.84879 0.11459 -0.07978 -3.13649 2.86785 -0.18885 0.30717 -1.77526 2.59756 -2.69331 1.50744 -0.40292 -2.60342 0.07229 0.35026 3.02597 -0.13933 -2.82201 2.97957 0.29689 -0.12499 3.11691 3.03750 -0.00379 -3.10136 0.02302 0.01521 3.13959 -0.61222 1.81326 -0.16116 -0.23316 1.84196 1.76996 -2.35511 -2.42710 -2.60099 2.62584 -0.50993 -0.60671 2.54070 -3.13156 -0.02434 0.00438 3.11160 3.12658 -0.00407 -0.00931 -3.13995 0.00505 3.13280 -3.10213 0.02561 0.00485 -3.13681 3.13541 -0.00625 -0.00961 3.13211 -3.13728 0.00444 0.00471 -3.13701 -3.13682 0.00465 0.30726 -2.95217 2.39315 -0.86628 -1.62403 1.39973 3.13321 -0.01516 0.12209 -3.02629 0.02237 -3.12374 -3.12601 0.01107 3.12796 -0.00786 0.00359 -3.13222 -0.01090 3.13520 3.13650 -0.00058 -0.38944 1.65972 -2.51061 1.04751 3.14032 -1.05823 -0.97629 1.11652 -3.08203 -3.10638 -1.01357 1.07107 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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-0.00003 -0.00002 0.00001 0.00007 -0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00009 0.00015 0.00001 0.00004 0.00002 0.00005 0.00002 0.00005 -0.00008 0.00002 0.00000 -0.00005 -0.00006 -0.00002 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00051 0.00049 0.00050 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 2.27376 2.77749 5.04483 2.55911 2.85235 2.58214 2.66455 2.66374 2.62876 2.59051 4.12893 3.48425 4.46277 2.78325 2.65963 2.65832 2.63769 2.06720 2.63509 2.06321 2.64113 2.06517 2.64228 2.06528 2.06462 2.11154 2.86695 1.92472 2.62094 2.06609 2.65354 2.64994 2.06379 2.06517 2.64070 2.06419 2.09241 2.09801 2.66095 2.86285 1.86410 2.07966 2.08122 2.08071 2.52387 2.67102 1.98464 2.38104 1.90495 1.92097 2.23984 2.12215 2.03238 2.58059 1.95599 2.09633 2.22781 2.09979 2.11755 2.06583 2.10913 2.08586 2.08769 2.10640 2.08234 2.09440 2.09832 2.08792 2.09687 2.10223 2.08688 2.09407 2.08440 2.09906 2.09972 1.87223 1.86206 1.75394 1.94184 2.17094 1.83529 1.88777 2.15676 2.13520 1.86618 2.09745 2.31389 2.10273 2.07584 2.10459 2.05310 2.11410 2.11586 2.07782 2.11809 2.08726 2.09949 2.09251 2.09118 1.85075 1.93086 1.91720 1.93649 1.90764 1.91971 1.88675 1.94063 1.92550 1.93144 1.88645 1.89357 1.88464 0.73482 1.20221 3.27452 3.13773 3.38761 3.33290 -0.37367 3.06680 -0.15254 -0.21509 2.84876 0.11457 -0.07978 -3.13642 2.86783 -0.18881 0.30716 -1.77528 2.59753 -2.69331 1.50744 -0.40293 -2.60338 0.07227 0.35028 3.02593 -0.13935 -2.82197 2.97956 0.29694 -0.12498 3.11692 3.03751 -0.00378 -3.10137 0.02301 0.01521 3.13959 -0.61213 1.81341 -0.16115 -0.23312 1.84198 1.77001 -2.35508 -2.42706 -2.60107 2.62586 -0.50993 -0.60676 2.54064 -3.13158 -0.02436 0.00438 3.11160 3.12660 -0.00404 -0.00930 -3.13994 0.00505 3.13280 -3.10214 0.02561 0.00484 -3.13682 3.13541 -0.00625 -0.00961 3.13211 -3.13728 0.00444 0.00471 -3.13701 -3.13682 0.00465 0.30725 -2.95217 2.39315 -0.86627 -1.62403 1.39973 3.13321 -0.01517 0.12209 -3.02629 0.02237 -3.12373 -3.12601 0.01107 3.12796 -0.00786 0.00359 -3.13222 -0.01090 3.13520 3.13650 -0.00058 -0.38893 1.66021 -2.51011 1.04754 3.14035 -1.05820 -0.97626 1.11655 -3.08200 -3.10635 -1.01354 1.07110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001474 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.424063e-10 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 14 18 18 20 22 23 23 25 25 26 26 28 31 31 31 31 34 36 36 36 5 6 40 6 18 20 20 22 25 18 40 35 40 7 8 9 10 11 12 13 14 15 14 16 17 19 22 21 23 24 28 26 30 27 28 29 32 33 34 36 35 37 38 39 1.2032 1.4698 2.6696 1.3542 1.5094 1.3664 1.41 1.4096 1.3911 1.3708 2.1849 1.8438 2.3616 1.4728 1.4074 1.4067 1.3958 1.0939 1.3944 1.0918 1.3976 1.0928 1.3982 1.0929 1.0926 1.1174 1.5171 1.0185 1.3869 1.0933 1.4042 1.4023 1.0921 1.0928 1.3974 1.0923 1.1073 1.1102 1.4081 1.515 0.9864 1.1005 1.1013 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 5 6 6 6 18 20 20 22 1 35 1 1 2 6 6 8 7 7 10 7 7 12 8 8 14 9 9 14 10 10 12 2 2 2 4 4 19 2 2 3 3 3 18 22 22 24 3 3 26 25 25 27 23 23 26 32 32 32 33 33 34 31 31 31 31 37 37 38 1 4 1 1 2 2 2 3 3 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 31 31 31 31 31 31 34 36 36 36 36 36 36 40 40 6 40 18 20 20 22 25 25 35 40 2 7 7 8 9 9 10 11 11 12 13 13 14 15 15 14 16 16 12 17 17 4 19 22 19 22 22 3 21 21 18 23 23 24 28 28 26 30 30 27 28 28 26 29 29 33 34 36 34 36 36 35 37 38 39 38 39 39 4 5 144.6051 153.0387 113.7111 136.4243 109.1453 110.0636 128.3336 121.5901 116.4469 147.8584 112.0701 120.1104 127.6443 120.309 121.327 118.3632 120.8444 119.5107 119.6157 120.6881 119.3091 119.9999 120.2248 119.6288 120.1417 120.4489 119.5695 119.9816 119.4273 120.2675 120.3053 107.2698 106.6881 100.4936 111.2593 124.3865 105.154 108.1616 123.5741 122.3385 106.9243 120.1752 132.5762 120.4776 118.9371 120.5841 117.6339 121.1287 121.2298 119.0504 121.3574 119.5913 120.292 119.8919 119.8156 106.0409 110.6307 109.8476 110.9533 109.2995 109.9902 108.1034 111.1896 110.3226 110.6633 108.0856 108.4934 107.9823 42.1022 68.8825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 18 5 18 4 35 4 40 34 40 1 7 1 -1 -1 -2 187.6161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7832 194.0963 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 6 5 5 40 40 6 18 18 20 20 6 6 6 20 20 20 6 6 18 18 22 22 25 25 20 20 25 25 20 20 22 22 1 40 2 2 19 19 22 22 35 1 1 2 2 6 6 9 9 6 6 8 8 7 7 11 11 7 7 13 13 8 8 15 15 9 9 16 16 2 2 4 4 19 19 3 3 18 18 22 22 24 24 3 3 30 30 25 25 27 27 32 33 36 32 32 32 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 18 18 18 18 18 18 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 31 31 31 31 31 31 31 31 31 31 31 5 6 6 6 6 40 6 6 6 6 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 34 34 40 40 40 40 40 40 40 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 28 28 28 28 26 26 26 26 28 28 28 28 34 34 34 36 36 36 36 36 36 36 36 35 2 7 2 7 4 1 7 1 7 4 19 22 4 19 22 3 21 3 21 2 21 2 21 18 23 18 23 26 30 26 30 31 31 1 5 1 5 1 5 4 8 9 8 9 10 11 10 11 12 13 12 13 14 15 14 15 14 16 14 16 12 17 12 17 10 17 10 17 3 23 3 23 3 23 24 28 24 28 26 29 26 29 27 28 27 28 23 29 23 29 35 35 35 37 38 39 37 38 39 37 38 -21.4092 175.7109 -8.7401 -12.3251 163.2239 6.5653 -4.5712 -179.7075 164.3157 -10.8206 17.5996 -101.715 148.8293 -154.3155 86.3699 -23.0858 -149.1649 4.1421 20.0685 173.3755 -7.9831 -161.6894 170.717 17.0107 -7.1612 178.5861 174.0359 -0.2169 -177.6951 1.3188 0.8714 179.8852 -35.0775 103.8922 -9.2338 -13.3589 105.5363 101.4113 -134.9377 -139.0628 -149.0259 150.4494 -29.2171 -34.762 145.5716 -179.4252 -1.3946 0.251 178.2816 179.1396 -0.233 -0.5332 -179.9058 0.2895 179.4962 -177.739 1.4676 0.2778 -179.7261 179.646 -0.3579 -0.5506 179.4568 -179.7532 0.2542 0.2697 -179.7377 -179.7264 0.2662 17.6044 -169.147 137.1172 -49.6342 -93.05 80.1985 179.5199 -0.8688 6.9953 -173.3934 1.2817 -178.9768 -179.1074 0.634 179.2187 -0.4503 0.2059 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 299.1945699999999 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0.3895134 0.1557732 0.1224407 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 1.33D-01 1.15D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 2.44D-02 5.30D-02. 117 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 4.39D-04 3.66D-03. 117 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 4.22D-06 2.64D-04. 117 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 2.64D-08 1.61D-05. 117 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 1.03D-10 9.31D-07. 74 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 3.15D-13 4.11D-08. 7 vectors produced by pass 7 Test12= 2.70D-14 1.00D-09 XBig12= 8.23D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 783 with 123 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 33 34 35 36 37 38 39 40 6 6 6 8 7 6 6 6 6 6 1 6 1 6 1 1 1 6 1 7 1 6 6 1 6 6 1 6 1 1 6 1 1 8 1 6 1 1 1 11 0.004936021 -0.001807134 -0.000753654 -0.000856866 -0.000117697 0.000631179 0.000409296 -0.000123345 0.000295487 -0.004980233 0.001974312 0.000293720 0.000200433 0.000022134 -0.000082691 -0.000007574 -0.000097517 -0.000011793 0.000357015 -0.000180690 -0.000025379 -0.000405830 -0.000385419 0.000627904 0.000169704 0.000417097 -0.000709709 0.000081404 -0.000330591 0.000219887 0.000504242 0.000171742 -0.000675149 0.000265094 0.000029921 -0.000294165 -0.000006728 -0.000631790 0.000578464 0.000389519 -0.000364922 -0.000086334 -0.000053892 0.000774168 -0.000568048 -0.000627654 -0.000168132 0.000698074 -0.000705936 0.000634890 0.000159083 0.000081943 0.000267425 0.000408583 -0.000296388 -0.000882013 -0.000646071 -0.000174324 0.000241570 -0.000599691 0.000102125 0.000199748 0.000189063 0.000016656 0.000224487 0.000197672 -0.000214128 0.000631114 -0.000032898 0.000106439 -0.000844061 0.000074056 -0.000101764 -0.000575591 -0.000060178 -0.000379577 -0.000191808 -0.000011391 0.000785422 0.000562293 0.000073343 -0.000387979 0.000092972 -0.000083171 0.000865221 -0.000403760 0.000146964 -0.000070237 0.000734229 -0.000029671 -0.000552120 0.000487123 -0.000757196 0.000830793 -0.000857491 -0.000434469 -0.000251906 0.001078576 0.000468285 -0.002403130 0.000155586 -0.001178327 0.002861114 -0.000555199 0.002169331 0.000673680 0.000119346 0.000716610 0.000304756 0.001113237 -0.001673277 -0.001551745 0.000566544 0.001067695 0.000077939 -0.001950441 -0.000304448 0.000009195 -0.000030916 0.000002311 0.004980233 0.000952053 7 -1116.34531908 PT34221.300S 2024-12-22T10:51:18.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 12 14 18 20 22 23 25 26 28 31 34 36 40 C C C O N C C C C C C C C N C C C C C C O C Na -0.064655 -0.123801 0.103651 -0.529707 -0.256017 0.060022 0.006769 -0.050051 -0.026733 -0.002975 -0.007178 0.008572 0.362716 0.109363 -0.059662 -0.076130 -0.064937 -0.002792 0.000180 0.118833 -0.231109 0.028230 0.697411 -0.00000 -37.87848 -18.78217 -18.78052 -14.13980 -14.04936 -10.11280 -10.10174 -10.09947 -10.09667 -10.07834 -10.06676 -10.05703 -10.05609 -10.05567 -10.05474 -10.05324 -10.05296 -10.05282 -10.05168 -10.05070 -10.04987 -10.04923 -10.02892 -2.20357 -1.20714 -1.20601 -1.20533 -1.03389 -1.01897 -0.99652 -0.90608 -0.88837 -0.88486 -0.82675 -0.80085 -0.77606 -0.77181 -0.76444 -0.76265 -0.71502 -0.65547 -0.64049 -0.63547 -0.62481 -0.61823 -0.60705 -0.57601 -0.56876 -0.54243 -0.53990 -0.51651 -0.51589 -0.50569 -0.48925 -0.48711 -0.47675 -0.47306 -0.46804 -0.46055 -0.45288 -0.44217 -0.43439 -0.43283 -0.42082 -0.41446 -0.40366 -0.39927 -0.39001 -0.38905 -0.38564 -0.37941 -0.37425 -0.37343 -0.36140 -0.34554 -0.31371 -0.29732 -0.29719 -0.28518 -0.28250 -0.27719 -0.25776 -0.22379 -0.00996 0.01254 0.01713 0.02530 0.04095 0.04721 0.08995 0.10156 0.10741 0.11967 0.12512 0.13280 0.13378 0.13726 0.14345 0.15712 0.16183 0.16291 0.16940 0.17067 0.17940 0.18268 0.19209 0.19522 0.19727 0.20322 0.20800 0.21269 0.21567 0.21728 0.22293 0.22735 0.25839 0.26472 0.27887 0.30050 0.30434 0.30623 0.31534 0.31796 0.32546 0.32926 0.33381 0.34322 0.35088 0.35568 0.35902 0.36419 0.36472 0.37225 0.37918 0.38589 0.39947 0.41594 0.42390 0.43354 0.43549 0.43993 0.45129 0.45889 0.46654 0.47445 0.47982 0.49350 0.49645 0.50361 0.50483 0.51196 0.51399 0.51793 0.52261 0.52326 0.52952 0.53129 0.54645 0.54889 0.55381 0.57161 0.57825 0.58128 0.58999 0.59920 0.60210 0.60718 0.61973 0.62816 0.62975 0.63082 0.65140 0.65512 0.66853 0.67341 0.67648 0.68749 0.69125 0.69812 0.70084 0.70597 0.71127 0.71236 0.71467 0.72096 0.72411 0.73002 0.73176 0.73764 0.74060 0.74499 0.75190 0.75726 0.76055 0.76753 0.76859 0.77542 0.77805 0.78372 0.78602 0.78932 0.79706 0.81412 0.81903 0.82705 0.84552 0.85254 0.85796 0.87406 0.88092 0.89075 0.90789 0.92362 0.93674 0.93933 0.95700 0.96200 0.97805 0.98160 1.00412 1.01409 1.03099 1.04778 1.07102 1.08746 1.10322 1.10992 1.12765 1.13060 1.14639 1.16176 1.19472 1.21869 1.22367 1.22970 1.23486 1.24409 1.25501 1.26230 1.26914 1.27310 1.27807 1.28024 1.28785 1.29542 1.29948 1.30922 1.31309 1.32714 1.34955 1.36036 1.36456 1.37962 1.40629 1.42857 1.45563 1.46899 1.47796 1.49616 1.50313 1.54319 1.55095 1.56650 1.58723 1.59960 1.60935 1.64443 1.65554 1.66401 1.67373 1.68152 1.68719 1.69391 1.70060 1.70843 1.71611 1.72347 1.72764 1.73420 1.74232 1.75109 1.75570 1.75745 1.76658 1.77026 1.77877 1.78622 1.78968 1.79446 1.79913 1.80407 1.80973 1.81897 1.82801 1.83180 1.85031 1.85193 1.85553 1.86666 1.87652 1.87946 1.89431 1.90993 1.92796 1.93276 1.93962 1.94695 1.94914 1.95431 1.96478 1.97283 1.98087 1.99056 1.99908 2.00820 2.01857 2.03634 2.04536 2.05009 2.07505 2.08982 2.09481 2.10403 2.10712 2.12851 2.13586 2.14050 2.15440 2.16091 2.16673 2.17833 2.18247 2.19686 2.21867 2.22942 2.23887 2.24218 2.24622 2.26615 2.26980 2.28449 2.29237 2.31211 2.32325 2.33306 2.34610 2.35076 2.35687 2.37467 2.39438 2.41391 2.42871 2.45769 2.47146 2.48352 2.49601 2.50832 2.52848 2.53714 2.54422 2.55795 2.56669 2.57656 2.58380 2.58986 2.60742 2.67050 2.67452 2.70198 2.70535 2.70913 2.71800 2.72912 2.75244 2.76391 2.77692 2.79170 2.80051 2.81038 2.82127 2.83551 2.85512 2.86420 2.87133 2.88440 2.89047 2.91205 2.93905 2.95021 2.98280 2.99318 3.02109 3.05316 3.05717 3.07490 3.08981 3.10680 3.14160 3.15761 3.17884 3.30771 3.32323 3.34175 3.39984 3.48419 3.52268 3.53820 3.76270 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 33 34 35 36 37 38 39 40 C C C O N C C C C C H C H C H H H C H N H C C H C C H C H H C H H O H C H H H Na -0.055168 -0.128150 0.103859 -0.513282 -0.285615 0.072424 0.000798 -0.042192 -0.005992 -0.010803 -0.008597 -0.015837 -0.018145 -0.000381 0.007450 0.006962 0.007885 0.324706 0.042758 -0.054949 0.162195 -0.057657 -0.069287 -0.002831 -0.058531 -0.013652 0.012566 -0.004699 0.004607 -0.007019 0.137508 -0.000622 -0.022377 -0.393729 0.154812 -0.030545 0.020060 0.020170 0.016851 0.704450 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 376.538 -3.033 313.677 -41.543 -32.601 205.491 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6765 2.7416 0.4687 8.1649 -150.5099 -83.5715 -133.0092 -15.5530 3.6878 -9.6851 -28.1464 38.7920 -10.6457 -15.5530 3.6878 -9.6851 -137.5286 215.5137 -14.4344 -57.3224 -53.0167 -5.5328 22.3390 34.9448 -30.4380 16.8003 -8292.1739 -1515.6582 -710.1051 -209.2303 59.6352 -158.0980 -279.7568 -2.0469 -67.1163 -1722.7549 -1559.0042 -502.8277 22.5440 35.7792 -26.5700 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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) 0 1-A -1116.3453191 7.4E-9 2.352E-6 -20.896807,29.1174562,-8.2206492,-11.6668335,2.5423516,-6.3740823 C01 [X(C18H17N2Na1O2)] -3.0200225 1.0728651 0.2174762 -0.000000519 -0.000002911 0.000004267 0.000000213 -0.000000649 0.000001258 0.000000320 -0.000000499 -0.000000217 -0.000001069 0.000003835 0.000003316 -0.000001342 0.000003601 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AuxInfo=1/0/N:1;2;3;6;7;8;9;10;12;14;18;22;23;25;26;28;31;36;5;20;40;4;34;11;13;15;16;17;19;21;24;27;29;30;32;33;35;37;38;39/rA:40nC0C0C0O0N0C0C0C0C0C0H0C0H0C0H0H0H0C0H0N0H0C0C0H0C0C0H0C0H0H0C0H0H0O0H0C0H0H0H0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4932,1.3201,-.3621;-.9607,-.3566,.3894;-3.0935,-1.0689,.3863;-1.1979,1.894,-.1249;1.2986,2.1452,-.7061;.2901,-.1048,-.0646;1.3521,-1.0806,-.3631;1.4825,-2.248,.4121;2.2615,-.8727,-1.4161;2.4922,-3.1744,.1466;.8033,-2.4149,1.2533;3.273,-1.7967,-1.6758;2.1755,.0285,-2.0265;3.3963,-2.9503,-.8954;2.5803,-4.0701,.7665;3.9723,-1.6147,-2.4957;4.1924,-3.6706,-1.0982;-1.7976,.8845,.5826;-1.799,1.1032,1.6784;-1.7495,-1.4596,.5571;-1.4322,-2.4112,.3805;-3.1801,.3345,.2862;-4.4091,.9445,.0838;-4.483,2.033,.0132;-4.2217,-1.8771,.2915;-5.4558,-1.2483,.0728;-6.3554,-1.8621,-.0183;-5.5546,.1413,-.037;-6.528,.6044,-.2133;-4.1457,-2.9639,.3683;3.8842,.8317,1.0953;2.9112,1.0429,1.5798;3.9186,-.2674,.9422;3.986,1.5145,-.1319;3.0734,1.7189,-.4456;5.0163,1.245,2.0134;4.9763,.6959,2.9663;5.9884,1.037,1.5394;4.9672,2.3235,2.2295;-.3704,3.8153,-.7554; Gaussian 16 GINC-LOCALHOST GILBERTO MN15/def2svp ES64L-G16RevA.03 114 C1[X(C18H17N2NaO2)] RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVP 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 0 0 0 0 0 0 0 0 299.1945699999999 AuxInfo=1/0/N:1;2;3;6;7;8;9;10;12;14;18;22;23;25;26;28;31;36;5;20;40;4;34;11;13;15;16;17;19;21;24;27;29;30;32;33;35;37;38;39/rA:40nC0C0C0O0N0C0C0C0C0C0H0C0H0C0H0H0H0C0H0N0H0C0C0H0C0C0H0C0H0H0C0H0H0O0H0C0H0H0H0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4932,1.3201,-.3621;-.9607,-.3566,.3894;-3.0935,-1.0689,.3863;-1.1979,1.894,-.1249;1.2986,2.1452,-.7061;.2901,-.1048,-.0646;1.3521,-1.0806,-.3631;1.4825,-2.248,.4121;2.2615,-.8727,-1.4161;2.4922,-3.1744,.1466;.8033,-2.4149,1.2533;3.273,-1.7967,-1.6758;2.1755,.0285,-2.0265;3.3963,-2.9503,-.8954;2.5803,-4.0701,.7665;3.9723,-1.6147,-2.4957;4.1924,-3.6706,-1.0982;-1.7976,.8845,.5826;-1.799,1.1032,1.6784;-1.7495,-1.4596,.5571;-1.4322,-2.4112,.3805;-3.1801,.3345,.2862;-4.4091,.9445,.0838;-4.483,2.033,.0132;-4.2217,-1.8771,.2915;-5.4558,-1.2483,.0728;-6.3554,-1.8621,-.0183;-5.5546,.1413,-.037;-6.528,.6044,-.2133;-4.1457,-2.9639,.3683;3.8842,.8317,1.0953;2.9112,1.0429,1.5797;3.9186,-.2674,.9422;3.986,1.5145,-.1319;3.0734,1.7189,-.4456;5.0163,1.245,2.0134;4.9763,.6959,2.9663;5.9884,1.037,1.5394;4.9672,2.3235,2.2295;-.3704,3.8153,-.7554; MN15/def2svp 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 14 18 18 20 22 23 23 25 25 26 26 28 31 31 31 31 34 36 36 36 5 6 40 6 18 20 20 22 25 18 40 35 40 7 8 9 10 11 12 13 14 15 14 16 17 19 22 21 23 24 28 26 30 27 28 29 32 33 34 36 35 37 38 39 1.2032 1.4698 2.6696 1.3542 1.5094 1.3664 1.41 1.4096 1.3911 1.3708 2.1849 1.8438 2.3616 1.4728 1.4074 1.4067 1.3958 1.0939 1.3944 1.0918 1.3976 1.0928 1.3982 1.0929 1.0926 1.1174 1.5171 1.0185 1.3869 1.0933 1.4042 1.4023 1.0921 1.0928 1.3974 1.0923 1.1073 1.1102 1.4081 1.515 0.9864 1.1005 1.1013 1.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A65 A66 A67 A68 A69 A70 5 6 6 6 18 20 20 22 1 35 1 1 2 6 6 8 7 7 10 7 7 12 8 8 14 9 9 14 10 10 12 2 2 2 4 4 19 2 2 3 3 3 18 22 22 24 3 3 26 25 25 27 23 23 26 32 32 32 33 33 34 31 31 31 31 37 37 38 1 4 1 1 2 2 2 3 3 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 31 31 31 31 31 31 34 36 36 36 36 36 36 40 40 6 40 18 20 20 22 25 25 35 40 2 7 7 8 9 9 10 11 11 12 13 13 14 15 15 14 16 16 12 17 17 4 19 22 19 22 22 3 21 21 18 23 23 24 28 28 26 30 30 27 28 28 26 29 29 33 34 36 34 36 36 35 37 38 39 38 39 39 4 5 144.6051 153.0387 113.7111 136.4243 109.1453 110.0636 128.3336 121.5901 116.4469 147.8584 112.0701 120.1104 127.6443 120.309 121.327 118.3632 120.8444 119.5107 119.6157 120.6881 119.3091 119.9999 120.2248 119.6288 120.1417 120.4489 119.5695 119.9816 119.4273 120.2675 120.3053 107.2698 106.6881 100.4936 111.2593 124.3865 105.154 108.1616 123.5741 122.3385 106.9243 120.1752 132.5762 120.4776 118.9371 120.5841 117.6339 121.1287 121.2298 119.0504 121.3574 119.5913 120.292 119.8919 119.8156 106.0409 110.6307 109.8476 110.9533 109.2995 109.9902 108.1034 111.1896 110.3226 110.6633 108.0856 108.4934 107.9823 42.1022 68.8825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 18 5 18 5 4 35 4 35 40 34 40 34 1 7 1 7 -1 -1 -2 -2 187.6161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7832 194.0963 190.9623 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 6 5 5 40 40 6 18 18 20 20 6 6 6 20 20 20 6 6 18 18 22 22 25 25 20 20 25 25 20 20 22 22 1 40 2 2 19 19 22 22 35 1 1 2 2 6 6 9 9 6 6 8 8 7 7 11 11 7 7 13 13 8 8 15 15 9 9 16 16 2 2 4 4 19 19 3 3 18 18 22 22 24 24 3 3 30 30 25 25 27 27 32 33 36 32 32 32 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 18 18 18 18 18 18 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 31 31 31 31 31 31 31 31 31 31 31 31 5 6 6 6 6 40 6 6 6 6 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 34 34 40 40 40 40 40 40 40 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 28 28 28 28 26 26 26 26 28 28 28 28 34 34 34 36 36 36 36 36 36 36 36 36 35 2 7 2 7 4 1 7 1 7 4 19 22 4 19 22 3 21 3 21 2 21 2 21 18 23 18 23 26 30 26 30 31 31 1 5 1 5 1 5 4 8 9 8 9 10 11 10 11 12 13 12 13 14 15 14 15 14 16 14 16 12 17 12 17 10 17 10 17 3 23 3 23 3 23 24 28 24 28 26 29 26 29 27 28 27 28 23 29 23 29 35 35 35 37 38 39 37 38 39 37 38 39 -21.4092 175.7109 -8.7401 -12.3251 163.2239 6.5653 -4.5712 -179.7075 164.3157 -10.8206 17.5996 -101.715 148.8293 -154.3155 86.3699 -23.0858 -149.1649 4.1421 20.0685 173.3755 -7.9831 -161.6894 170.717 17.0107 -7.1612 178.5861 174.0359 -0.2169 -177.6951 1.3188 0.8714 179.8852 -35.0775 103.8922 -9.2338 -13.3589 105.5363 101.4113 -134.9377 -139.0628 -149.0259 150.4494 -29.2171 -34.762 145.5716 -179.4252 -1.3946 0.251 178.2816 179.1396 -0.233 -0.5332 -179.9058 0.2895 179.4962 -177.739 1.4676 0.2778 -179.7261 179.646 -0.3579 -0.5506 179.4568 -179.7532 0.2542 0.2697 -179.7377 -179.7264 0.2662 17.6044 -169.147 137.1172 -49.6342 -93.05 80.1985 179.5199 -0.8688 6.9953 -173.3934 1.2817 -178.9768 -179.1074 0.634 179.2187 -0.4503 0.2059 -179.4631 -0.6246 179.6338 179.7082 -0.0334 -22.3135 95.0951 -143.8472 60.0177 179.9269 -60.6321 -55.9376 63.9716 -176.5874 -177.9823 -58.0731 61.3679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05497 0.00103 0.00121 0.00244 0.00317 0.00565 0.00724 0.00983 0.01002 0.01146 0.01221 0.01424 0.01502 0.01556 0.01656 0.01720 0.01776 0.01811 0.01844 0.01933 0.01981 0.02229 0.02362 0.02413 0.02494 0.02532 0.02577 0.02628 0.02722 0.02948 0.03009 0.03022 0.03038 0.03078 0.03203 0.04079 0.04148 0.04342 0.04707 0.04829 0.04916 0.06123 0.06950 0.09204 0.09679 0.10023 0.10089 0.10173 0.10181 0.10756 0.11218 0.11335 0.11640 0.11688 0.11701 0.11793 0.11868 0.12095 0.12575 0.14305 0.15605 0.15713 0.16784 0.17862 0.18169 0.18205 0.18217 0.18330 0.18689 0.21347 0.21588 0.23047 0.23573 0.25212 0.25425 0.26165 0.29962 0.30013 0.30681 0.31612 0.32114 0.32988 0.34675 0.34693 0.34938 0.35095 0.36167 0.36551 0.36647 0.36794 0.36808 0.36877 0.36911 0.37013 0.37055 0.37113 0.37796 0.39034 0.41540 0.42667 0.42728 0.43530 0.43768 0.44077 0.46859 0.47601 0.48344 0.48547 0.48708 0.49492 0.52378 0.52484 0.57920 0.94653 A71 A1 A69 A2 A70 1 -0.44090 0.36305 0.35659 -0.34911 0.31390 A3 A11 A4 R11 R3 Angle between quadratic step and forces= 76.57 degrees. 1 2 0.00015485 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.27376 2.77749 5.04473 2.55911 2.85234 2.58213 2.66455 2.66374 2.62876 2.59051 4.12892 3.48431 4.46275 2.78325 2.65963 2.65832 2.63769 2.06720 2.63509 2.06321 2.64113 2.06517 2.64228 2.06528 2.06462 2.11154 2.86695 1.92472 2.62094 2.06609 2.65354 2.64994 2.06379 2.06517 2.64070 2.06419 2.09242 2.09802 2.66095 2.86284 1.86409 2.07965 2.08122 2.08071 2.52384 2.67103 1.98463 2.38105 1.90494 1.92097 2.23984 2.12215 2.03238 2.58062 1.95599 2.09632 2.22781 2.09979 2.11756 2.06583 2.10913 2.08586 2.08769 2.10640 2.08234 2.09439 2.09832 2.08792 2.09687 2.10223 2.08688 2.09407 2.08440 2.09906 2.09972 1.87221 1.86206 1.75394 1.94184 2.17095 1.83528 1.88778 2.15677 2.13521 1.86618 2.09745 2.31389 2.10273 2.07584 2.10459 2.05310 2.11410 2.11586 2.07782 2.11809 2.08726 2.09949 2.09251 2.09118 1.85076 1.93087 1.91720 1.93650 1.90764 1.91969 1.88676 1.94063 1.92549 1.93144 1.88645 1.89357 1.88465 0.73482 1.20223 3.27452 3.13781 3.38762 3.33292 -0.37366 3.06673 -0.15254 -0.21511 2.84879 0.11459 -0.07978 -3.13649 2.86785 -0.18885 0.30717 -1.77526 2.59756 -2.69331 1.50744 -0.40292 -2.60342 0.07229 0.35026 3.02597 -0.13933 -2.82201 2.97957 0.29689 -0.12499 3.11691 3.03750 -0.00379 -3.10136 0.02302 0.01521 3.13959 -0.61222 1.81326 -0.16116 -0.23316 1.84196 1.76996 -2.35511 -2.42710 -2.60099 2.62584 -0.50993 -0.60671 2.54070 -3.13156 -0.02434 0.00438 3.11160 3.12658 -0.00407 -0.00931 -3.13995 0.00505 3.13280 -3.10213 0.02561 0.00485 -3.13681 3.13541 -0.00625 -0.00961 3.13211 -3.13728 0.00444 0.00471 -3.13701 -3.13682 0.00465 0.30726 -2.95217 2.39315 -0.86628 -1.62403 1.39973 3.13321 -0.01516 0.12209 -3.02629 0.02237 -3.12374 -3.12601 0.01107 3.12796 -0.00786 0.00359 -3.13222 -0.01090 3.13520 3.13650 -0.00058 -0.38944 1.65972 -2.51061 1.04751 3.14032 -1.05823 -0.97629 1.11652 -3.08203 -3.10638 -1.01357 1.07107 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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2.55911 2.85234 2.58214 2.66455 2.66374 2.62876 2.59051 4.12895 3.48426 4.46276 2.78325 2.65963 2.65832 2.63769 2.06720 2.63509 2.06321 2.64113 2.06517 2.64228 2.06528 2.06462 2.11154 2.86695 1.92472 2.62094 2.06609 2.65354 2.64994 2.06379 2.06517 2.64070 2.06419 2.09242 2.09801 2.66095 2.86285 1.86410 2.07965 2.08122 2.08071 2.52385 2.67104 1.98464 2.38104 1.90495 1.92097 2.23984 2.12215 2.03238 2.58053 1.95599 2.09633 2.22781 2.09979 2.11755 2.06583 2.10913 2.08586 2.08769 2.10640 2.08234 2.09439 2.09832 2.08792 2.09687 2.10223 2.08688 2.09407 2.08440 2.09906 2.09972 1.87222 1.86206 1.75394 1.94184 2.17094 1.83529 1.88777 2.15676 2.13520 1.86618 2.09745 2.31389 2.10273 2.07584 2.10459 2.05310 2.11410 2.11586 2.07782 2.11809 2.08726 2.09949 2.09251 2.09118 1.85076 1.93086 1.91720 1.93649 1.90764 1.91971 1.88675 1.94063 1.92549 1.93144 1.88645 1.89357 1.88464 0.73482 1.20222 3.27452 3.13776 3.38771 3.33291 -0.37368 3.06676 -0.15255 -0.21488 2.84899 0.11433 -0.07979 -3.13645 2.86783 -0.18883 0.30715 -1.77528 2.59754 -2.69332 1.50743 -0.40293 -2.60339 0.07227 0.35028 3.02594 -0.13934 -2.82197 2.97956 0.29693 -0.12498 3.11692 3.03750 -0.00378 -3.10137 0.02301 0.01521 3.13959 -0.61214 1.81319 -0.16106 -0.23302 1.84203 1.77008 -2.35506 -2.42702 -2.60094 2.62587 -0.50991 -0.60673 2.54068 -3.13157 -0.02435 0.00438 3.11160 3.12659 -0.00405 -0.00930 -3.13994 0.00505 3.13280 -3.10213 0.02561 0.00485 -3.13681 3.13541 -0.00625 -0.00961 3.13211 -3.13728 0.00444 0.00471 -3.13701 -3.13682 0.00465 0.30726 -2.95217 2.39315 -0.86627 -1.62403 1.39973 3.13321 -0.01517 0.12209 -3.02629 0.02237 -3.12373 -3.12601 0.01107 3.12796 -0.00786 0.00359 -3.13222 -0.01090 3.13520 3.13650 -0.00058 -0.38910 1.66004 -2.51028 1.04752 3.14033 -1.05821 -0.97627 1.11654 -3.08201 -3.10636 -1.01355 1.07109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001077 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.641781e-10 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 12 12 14 18 18 20 22 23 23 25 25 26 26 28 31 31 31 31 34 36 36 36 5 6 40 6 18 20 20 22 25 18 40 35 40 7 8 9 10 11 12 13 14 15 14 16 17 19 22 21 23 24 28 26 30 27 28 29 32 33 34 36 35 37 38 39 1.2032 1.4698 2.6696 1.3542 1.5094 1.3664 1.41 1.4096 1.3911 1.3708 2.1849 1.8438 2.3616 1.4728 1.4074 1.4067 1.3958 1.0939 1.3944 1.0918 1.3976 1.0928 1.3982 1.0929 1.0926 1.1174 1.5171 1.0185 1.3869 1.0933 1.4042 1.4023 1.0921 1.0928 1.3974 1.0923 1.1073 1.1102 1.4081 1.515 0.9864 1.1005 1.1013 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 5 6 6 6 18 20 20 22 1 35 1 1 2 6 6 8 7 7 10 7 7 12 8 8 14 9 9 14 10 10 12 2 2 2 4 4 19 2 2 3 3 3 18 22 22 24 3 3 26 25 25 27 23 23 26 32 32 32 33 33 34 31 31 31 31 37 37 38 1 4 1 1 2 2 2 3 3 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 31 31 31 31 31 31 34 36 36 36 36 36 36 40 40 6 40 18 20 20 22 25 25 35 40 2 7 7 8 9 9 10 11 11 12 13 13 14 15 15 14 16 16 12 17 17 4 19 22 19 22 22 3 21 21 18 23 23 24 28 28 26 30 30 27 28 28 26 29 29 33 34 36 34 36 36 35 37 38 39 38 39 39 4 5 144.6051 153.0387 113.7111 136.4243 109.1453 110.0636 128.3336 121.5901 116.4469 147.8584 112.0701 120.1104 127.6443 120.309 121.327 118.3632 120.8444 119.5107 119.6157 120.6881 119.3091 119.9999 120.2248 119.6288 120.1417 120.4489 119.5695 119.9816 119.4273 120.2675 120.3053 107.2698 106.6881 100.4936 111.2593 124.3865 105.154 108.1616 123.5741 122.3385 106.9243 120.1752 132.5762 120.4776 118.9371 120.5841 117.6339 121.1287 121.2298 119.0504 121.3574 119.5913 120.292 119.8919 119.8156 106.0409 110.6307 109.8476 110.9533 109.2995 109.9902 108.1034 111.1896 110.3226 110.6633 108.0856 108.4934 107.9823 42.1022 68.8825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 18 5 18 4 35 4 40 34 40 1 7 1 -1 -1 -2 187.6161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7832 194.0963 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 6 5 5 40 40 6 18 18 20 20 6 6 6 20 20 20 6 6 18 18 22 22 25 25 20 20 25 25 20 20 22 22 1 40 2 2 19 19 22 22 35 1 1 2 2 6 6 9 9 6 6 8 8 7 7 11 11 7 7 13 13 8 8 15 15 9 9 16 16 2 2 4 4 19 19 3 3 18 18 22 22 24 24 3 3 30 30 25 25 27 27 32 33 36 32 32 32 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 18 18 18 18 18 18 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 31 31 31 31 31 31 31 31 31 31 31 5 6 6 6 6 40 6 6 6 6 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 34 34 40 40 40 40 40 40 40 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 28 28 28 28 26 26 26 26 28 28 28 28 34 34 34 36 36 36 36 36 36 36 36 35 2 7 2 7 4 1 7 1 7 4 19 22 4 19 22 3 21 3 21 2 21 2 21 18 23 18 23 26 30 26 30 31 31 1 5 1 5 1 5 4 8 9 8 9 10 11 10 11 12 13 12 13 14 15 14 15 14 16 14 16 12 17 12 17 10 17 10 17 3 23 3 23 3 23 24 28 24 28 26 29 26 29 27 28 27 28 23 29 23 29 35 35 35 37 38 39 37 38 39 37 38 -21.4092 175.7109 -8.7401 -12.3251 163.2239 6.5653 -4.5712 -179.7075 164.3157 -10.8206 17.5996 -101.715 148.8293 -154.3155 86.3699 -23.0858 -149.1649 4.1421 20.0685 173.3755 -7.9831 -161.6894 170.717 17.0107 -7.1612 178.5861 174.0359 -0.2169 -177.6951 1.3188 0.8714 179.8852 -35.0775 103.8922 -9.2338 -13.3589 105.5363 101.4113 -134.9377 -139.0628 -149.0259 150.4494 -29.2171 -34.762 145.5716 -179.4252 -1.3946 0.251 178.2816 179.1396 -0.233 -0.5332 -179.9058 0.2895 179.4962 -177.739 1.4676 0.2778 -179.7261 179.646 -0.3579 -0.5506 179.4568 -179.7532 0.2542 0.2697 -179.7377 -179.7264 0.2662 17.6044 -169.147 137.1172 -49.6342 -93.05 80.1985 179.5199 -0.8688 6.9953 -173.3934 1.2817 -178.9768 -179.1074 0.634 179.2187 -0.4503 0.2059 -179.4631 -0.6246 179.6338 179.7082 -0.0334 -22.3135 95.0951 -143.8472 60.0177 179.9269 -60.6321 -55.9376 63.9716 -176.5874 -177.9823 -58.0731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 431 A 408 A 408 703 431 83 83 1869.1632388777 40 40 40 1.00e+00 60 F 0.000000 2.343061 0.000000 4.373975 2.248618 0.000000 1.801433 2.320778 3.554316 0.000000 1.203222 3.544496 5.551021 2.575455 0.000000 1.469783 1.354221 3.547030 2.492563 2.547795 0.000000 2.549797 2.537618 4.508390 3.925241 3.244480 1.472832 0.000000 3.782823 3.089782 4.725548 4.962724 4.537041 2.498453 1.407414 0.000000 3.007724 3.729378 5.653569 4.613974 3.246446 2.510480 1.406720 2.416766 0.000000 4.945272 4.463304 5.974205 6.275250 5.518182 3.783673 2.437928 1.395804 2.791614 0.000000 4.081155 2.845029 4.212901 4.946727 4.987870 2.708594 2.166619 1.093917 3.410304 2.157324 0.000000 4.378133 4.925711 6.731589 6.001262 4.514190 3.788945 2.434241 2.787292 1.394430 2.414268 3.880838 0.000000 2.696036 3.977418 5.898092 4.298298 2.644452 2.724191 2.162077 3.407242 1.091806 3.883414 4.313862 2.158452 0.000000 5.191306 5.230799 6.877543 6.720686 5.513750 4.293692 2.820961 2.421916 2.423969 1.397626 3.409878 1.398233 3.412209 0.000000 5.889356 5.144938 6.429922 7.116129 6.514745 4.653941 3.423657 2.156575 3.884425 1.092843 2.476794 3.407750 4.976220 2.163697 0.000000 5.026903 5.851528 7.650436 6.682956 4.948614 4.663522 3.420269 3.880178 2.154751 3.406632 4.973699 1.092897 2.479665 2.162581 4.313775 0.000000 6.255707 6.304708 7.877632 7.808138 6.507883 5.386200 3.913498 3.412994 3.414375 2.164795 4.311873 2.165744 4.314292 1.092552 2.497077 2.495693 0.000000 2.515903 1.509394 2.352382 1.370839 3.582749 2.399190 3.831059 4.538794 4.853725 5.921768 4.254455 6.164433 4.829609 6.623244 6.614227 7.000962 7.710663 0.000000 3.076474 2.120247 2.839549 2.058770 4.045531 2.976856 4.343564 4.858187 5.474260 6.249686 4.396517 6.736849 5.538705 7.074376 6.839063 7.623496 8.148343 1.117381 0.000000 3.688062 1.366406 1.410017 3.466442 4.886875 2.526282 3.257425 3.329936 4.508439 4.593617 2.813206 5.506814 4.928959 5.550821 5.060201 6.487108 6.552453 2.344815 2.797850 0.000000 4.263968 2.108011 2.135871 4.341082 5.422065 2.912693 3.174261 2.919420 4.386087 4.004767 2.399845 5.171508 4.975989 5.023245 4.358991 6.173741 5.950487 3.322099 3.764334 1.018516 0.000000 3.858025 2.326813 1.409591 2.555391 4.931655 3.515399 4.792185 5.331471 5.827974 6.671331 4.935742 7.073422 5.841526 7.445476 7.267248 7.917960 8.503558 1.517126 2.106303 2.310584 3.256218 0.000000 4.936844 3.698400 2.424031 3.355181 5.885847 4.817232 6.123155 6.709016 7.074514 8.037272 6.310490 8.344186 6.974889 8.778018 8.629254 9.135166 9.832724 2.659421 3.062763 3.616254 4.495659 1.386943 0.000000 5.040990 4.273057 3.419309 3.290997 5.827221 5.230596 6.624623 7.353481 7.481607 8.705694 7.019026 8.813378 7.246650 9.367161 9.365149 9.544252 10.441731 2.975707 3.292614 4.468397 5.403132 2.158054 1.093326 0.000000 5.734082 3.599417 1.391082 4.851622 6.902732 4.860462 5.668385 5.717499 6.779089 6.839631 5.144392 7.748995 7.065955 7.784253 7.162505 8.659008 8.714607 3.686178 4.083538 2.521188 2.841562 2.444668 2.835473 3.928769 0.000000 6.494353 4.593672 2.389786 5.295582 7.598969 5.860212 6.823984 7.018193 7.868586 8.178455 6.475440 8.919130 8.017085 9.066159 8.545354 9.778590 10.016344 4.265164 4.634625 3.743780 4.199625 2.780265 2.429815 3.423003 1.402290 0.000000 7.559621 5.615685 3.381267 6.381197 8.666879 6.874073 7.754744 7.859202 8.785402 8.945961 7.291765 9.770250 8.965636 9.851400 9.237852 10.623553 10.756067 5.355264 5.694956 4.659096 4.969785 3.873056 3.416926 4.321898 2.156153 1.092839 0.000000 6.170129 4.640435 2.774968 4.696855 7.171375 5.849904 7.021545 7.445174 8.001284 8.705078 6.972892 9.185178 7.982734 9.508606 9.195499 9.994479 10.519506 3.879587 4.239330 4.170635 4.866580 2.404163 1.404194 2.174717 2.441016 1.397400 2.157603 0.000000 7.059158 5.681755 3.867196 5.484664 7.992017 6.856520 8.059700 8.526177 8.993533 9.786402 8.063199 10.196282 8.908972 10.563809 10.284557 10.972234 11.575228 4.805115 5.117721 5.261914 5.950967 3.395760 2.166507 2.504886 3.425198 2.159582 2.480170 1.092325 0.000000 6.356529 4.116140 2.167620 5.703669 7.543028 5.295078 5.857293 5.673700 6.972000 6.644955 5.057388 7.783150 7.392295 7.647162 6.827946 8.713452 8.495494 4.513307 4.874878 2.835480 2.769240 3.437823 3.927578 5.020877 1.092113 2.178799 2.499274 3.433866 4.329714 0.000000 3.723165 5.038209 7.266616 5.333391 3.414121 3.891069 3.492226 3.964802 3.441790 4.345858 4.478530 3.868007 3.648398 4.301735 5.082951 4.346086 5.017746 5.705142 5.719505 6.105682 6.268326 7.127847 8.355568 8.522030 8.584287 9.623346 10.646459 9.531507 10.496637 8.911497 0.000000 3.113597 4.285670 6.476132 4.529302 3.006796 3.300206 3.273335 3.772842 3.614818 4.473775 4.062727 4.335065 3.817739 4.723071 5.187843 4.979768 5.570468 4.815805 4.711620 5.388040 5.677508 6.267269 7.472252 7.622917 7.814363 8.804977 9.841889 8.665783 9.618026 8.204970 1.107259 0.000000 3.994368 4.911288 7.079615 5.655820 3.924573 3.769108 2.992000 3.184091 2.945242 3.334401 3.796504 3.099978 3.455332 3.293626 4.035207 3.692950 3.977520 5.842158 5.925467 5.804955 5.791588 7.154268 8.459092 8.760249 8.323401 9.465622 10.441311 9.532393 10.546426 8.522514 1.110222 1.771436 0.000000 3.505810 5.314375 7.553936 5.197755 2.819566 4.035667 3.704781 4.551923 3.212790 4.928955 5.242933 3.722382 3.012584 4.567863 5.828484 3.921681 5.278446 5.861521 6.075597 6.497447 6.710496 7.274604 8.417230 8.486136 8.890949 9.839892 10.879313 9.639366 10.553676 9.296822 1.408116 2.075457 2.081704 0.000000 2.612185 4.612886 6.818677 4.286847 1.843815 3.349322 3.287396 4.359256 2.884062 4.963159 5.012745 3.730033 2.482572 4.701989 5.935093 4.015495 5.543069 5.047743 5.350749 5.862527 6.167713 6.446526 7.541083 7.576836 8.166588 9.045481 10.094976 8.780514 9.668678 8.643282 1.954243 2.141327 2.566286 0.986434 0.000000 5.109482 6.397360 8.588924 6.603686 4.693314 5.336357 4.947936 5.220385 4.882120 5.420923 5.632164 5.089305 5.086298 5.355923 5.978237 5.440570 5.875733 6.971758 6.824960 7.430472 7.590572 8.425672 9.625549 9.739498 9.902139 10.938329 11.962303 10.824248 11.774511 10.215788 1.514951 2.158738 2.153938 2.395077 3.169510 0.000000 5.618378 6.557122 8.654049 7.007927 5.395608 5.638088 5.232168 5.234197 5.388539 5.394457 5.479518 5.537438 5.763477 5.541101 5.770193 6.015017 6.016744 7.183520 6.908640 7.462414 7.576900 8.593019 9.821227 9.999359 9.918577 10.999165 11.994123 10.964774 11.935991 10.166335 2.170585 2.511473 2.478573 3.354053 4.038363 1.100506 0.000000 5.821820 7.180153 9.393920 7.426092 5.316505 6.028901 5.440520 5.689069 5.125688 5.647944 6.235606 5.073602 5.317098 5.342887 6.188373 5.232508 5.687282 7.846043 7.788929 8.189888 8.264318 9.280362 10.499331 10.628833 10.690928 11.761993 12.775034 11.684504 12.645969 10.958055 2.160313 3.077476 2.518387 2.651613 3.592021 1.101333 1.782292 0.000000 5.266889 6.760854 8.937619 6.613307 4.701951 5.747636 5.601670 6.028674 5.552251 6.378946 6.383070 5.924358 5.583390 6.328204 6.979742 6.231137 6.899562 7.109533 6.897446 7.888238 8.172467 8.608774 9.717065 9.710982 10.287742 11.227168 12.279012 10.982118 11.877018 10.698883 2.164408 2.507879 3.077234 2.682073 3.332864 1.101066 1.786665 1.781578 0.000000 2.669556 4.366283 5.707384 2.184929 2.361584 4.035000 5.204951 6.446743 5.416740 7.606879 6.650410 6.754017 4.736805 7.744823 8.555888 7.167478 8.773624 3.523754 3.914098 5.608047 6.417764 4.592963 5.025666 4.547642 6.952180 7.224114 8.282319 6.394550 6.965664 7.840511 5.516284 4.889640 6.160045 4.965988 4.043595 6.579447 7.222834 7.308895 6.294871 0.000000 C18H17N2NaO2 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 0 0 0 0 0 0 0 0 299.1945699999999 AuxInfo=1/0/N:1;2;3;6;7;8;9;10;12;14;18;22;23;25;26;28;31;36;5;20;40;4;34;11;13;15;16;17;19;21;24;27;29;30;32;33;35;37;38;39/rA:40nC0C0C0O0N0C0C0C0C0C0H0C0H0C0H0H0H0C0H0N0H0C0C0H0C0C0H0C0H0H0C0H0H0O0H0C0H0H0H0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4861,1.3184,-.3987;-.9712,-.3414,.3832;-3.1044,-1.0525,.388;-1.2054,1.8979,-.1794;1.2931,2.1357,-.7573;.2813,-.0998,-.0717;1.3438,-1.0822,-.3459;1.4709,-2.2329,.4544;2.2568,-.8971,-1.4;2.481,-3.1652,.212;.7888,-2.3816,1.2966;3.2687,-1.8269,-1.6365;2.1733,-.009,-2.0295;3.3888,-2.9637,-.8314;2.5665,-4.0476,.851;3.9708,-1.6626,-2.4578;4.1851,-3.6885,-1.0162;-1.8081,.904,.5473;-1.8131,1.1458,1.6382;-1.7612,-1.4402,.5716;-1.4437,-2.3955,.4163;-3.1898,.3484,.2579;-4.4179,.9546,.0385;-4.491,2.0414,-.0554;-4.2326,-1.8621,.3065;-5.4657,-1.2375,.0704;-6.3653,-1.8527,-.0108;-5.5633,.1495,-.0692;-6.5359,.6092,-.2586;-4.1575,-2.947,.4066;3.8719,.8595,1.0803;2.8974,1.0813,1.5568;3.9062,-.2426,.9507;3.9782,1.516,-.1608;3.0668,1.7142,-.4818;5.0011,1.2916,1.9932;4.9576,.7629,2.9574;5.9747,1.0732,1.5271;4.9519,2.3745,2.1862;-.3748,3.8051,-.8478; 0.3895134 0.1557732 0.1224407 1 -1116.34531908 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 2.59D+02 9.38D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 2.41D+01 6.63D-01. 120 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 4.64D-01 7.94D-02. 120 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 4.87D-03 8.66D-03. 120 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 3.06D-05 5.33D-04. 120 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 1.14D-07 3.82D-05. 74 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 3.27D-10 1.25D-06. 9 vectors produced by pass 7 Test12= 2.70D-14 1.00D-09 XBig12= 8.08D-13 5.88D-08. 3 vectors produced by pass 8 Test12= 2.70D-14 1.00D-09 XBig12= 2.16D-15 3.05D-09. 2 vectors produced by pass 9 Test12= 2.70D-14 1.00D-09 XBig12= 4.86D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 808 with 123 vectors. Isotropic polarizability for W= 0.000000 326.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT20289.200S 2024-12-22T10:59:01.000 -37.87848 -18.78217 -18.78052 -14.13980 -14.04936 -10.11280 -10.10174 -10.09947 -10.09667 -10.07834 -10.06676 -10.05703 -10.05609 -10.05567 -10.05474 -10.05324 -10.05296 -10.05282 -10.05168 -10.05070 -10.04987 -10.04923 -10.02892 -2.20357 -1.20714 -1.20601 -1.20533 -1.03389 -1.01897 -0.99652 -0.90608 -0.88837 -0.88486 -0.82675 -0.80085 -0.77606 -0.77181 -0.76444 -0.76265 -0.71502 -0.65547 -0.64049 -0.63547 -0.62481 -0.61823 -0.60705 -0.57601 -0.56876 -0.54243 -0.53990 -0.51651 -0.51589 -0.50569 -0.48925 -0.48711 -0.47675 -0.47306 -0.46804 -0.46055 -0.45288 -0.44217 -0.43439 -0.43283 -0.42082 -0.41446 -0.40366 -0.39927 -0.39001 -0.38905 -0.38564 -0.37941 -0.37425 -0.37343 -0.36140 -0.34554 -0.31371 -0.29732 -0.29719 -0.28518 -0.28249 -0.27719 -0.25776 -0.22379 -0.00996 0.01254 0.01713 0.02530 0.04095 0.04721 0.08995 0.10156 0.10741 0.11967 0.12512 0.13280 0.13378 0.13726 0.14345 0.15712 0.16183 0.16291 0.16940 0.17067 0.17940 0.18268 0.19209 0.19522 0.19727 0.20322 0.20800 0.21269 0.21567 0.21728 0.22293 0.22735 0.25839 0.26472 0.27887 0.30050 0.30434 0.30623 0.31534 0.31796 0.32546 0.32926 0.33381 0.34322 0.35088 0.35568 0.35902 0.36419 0.36472 0.37225 0.37918 0.38589 0.39947 0.41594 0.42390 0.43354 0.43549 0.43993 0.45129 0.45889 0.46654 0.47445 0.47982 0.49350 0.49645 0.50361 0.50483 0.51196 0.51399 0.51793 0.52261 0.52326 0.52952 0.53129 0.54645 0.54889 0.55381 0.57161 0.57825 0.58128 0.58999 0.59920 0.60210 0.60718 0.61973 0.62816 0.62975 0.63082 0.65140 0.65512 0.66853 0.67341 0.67648 0.68749 0.69125 0.69812 0.70084 0.70597 0.71127 0.71236 0.71467 0.72096 0.72411 0.73002 0.73176 0.73764 0.74060 0.74499 0.75190 0.75726 0.76055 0.76753 0.76859 0.77542 0.77805 0.78372 0.78602 0.78932 0.79706 0.81412 0.81903 0.82705 0.84552 0.85254 0.85796 0.87406 0.88092 0.89075 0.90789 0.92362 0.93674 0.93933 0.95700 0.96200 0.97805 0.98160 1.00412 1.01409 1.03099 1.04778 1.07102 1.08746 1.10322 1.10992 1.12765 1.13060 1.14639 1.16176 1.19472 1.21869 1.22367 1.22970 1.23486 1.24410 1.25501 1.26230 1.26914 1.27310 1.27807 1.28024 1.28785 1.29542 1.29948 1.30922 1.31309 1.32714 1.34955 1.36036 1.36456 1.37962 1.40629 1.42857 1.45563 1.46899 1.47796 1.49616 1.50313 1.54319 1.55095 1.56650 1.58723 1.59960 1.60935 1.64443 1.65554 1.66401 1.67373 1.68152 1.68719 1.69391 1.70060 1.70843 1.71611 1.72347 1.72764 1.73420 1.74232 1.75109 1.75570 1.75745 1.76658 1.77026 1.77877 1.78622 1.78968 1.79446 1.79913 1.80407 1.80973 1.81897 1.82801 1.83180 1.85031 1.85193 1.85553 1.86666 1.87651 1.87946 1.89431 1.90993 1.92796 1.93276 1.93962 1.94695 1.94914 1.95431 1.96478 1.97283 1.98087 1.99056 1.99908 2.00820 2.01857 2.03634 2.04536 2.05009 2.07505 2.08982 2.09481 2.10403 2.10712 2.12851 2.13586 2.14050 2.15440 2.16091 2.16673 2.17833 2.18247 2.19686 2.21867 2.22942 2.23887 2.24218 2.24622 2.26615 2.26980 2.28449 2.29237 2.31211 2.32325 2.33306 2.34610 2.35076 2.35687 2.37467 2.39438 2.41391 2.42871 2.45769 2.47146 2.48352 2.49601 2.50832 2.52848 2.53714 2.54422 2.55795 2.56669 2.57656 2.58380 2.58986 2.60742 2.67050 2.67452 2.70198 2.70535 2.70913 2.71800 2.72912 2.75244 2.76391 2.77692 2.79171 2.80051 2.81038 2.82127 2.83551 2.85512 2.86420 2.87133 2.88440 2.89047 2.91205 2.93905 2.95021 2.98280 2.99318 3.02109 3.05316 3.05717 3.07490 3.08981 3.10680 3.14160 3.15761 3.17884 3.30771 3.32323 3.34175 3.39984 3.48420 3.52268 3.53820 3.76270 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 33 34 35 36 37 38 39 40 C C C O N C C C C C H C H C H H H C H N H C C H C C H C H H C H H O H C H H H Na -0.055169 -0.128150 0.103859 -0.513281 -0.285614 0.072423 0.000798 -0.042192 -0.005992 -0.010802 -0.008597 -0.015837 -0.018145 -0.000381 0.007450 0.006962 0.007885 0.324706 0.042758 -0.054949 0.162195 -0.057657 -0.069287 -0.002831 -0.058531 -0.013652 0.012566 -0.004699 0.004607 -0.007019 0.137508 -0.000623 -0.022377 -0.393729 0.154813 -0.030545 0.020060 0.020170 0.016851 0.704450 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 12 14 18 20 22 23 25 26 28 31 34 36 40 C C C O N C C C C C C C C N C C C C C C O C Na -0.055169 -0.128150 0.103859 -0.513281 -0.285614 0.072423 0.000798 -0.050790 -0.024137 -0.003352 -0.008875 0.007504 0.367464 0.107247 -0.057657 -0.072118 -0.065550 -0.001087 -0.000092 0.114508 -0.238917 0.026536 0.704450 0.00000 445.615 -15.212 327.135 -44.624 -28.950 207.487 374.700 -5.469 310.549 -40.423 -33.811 207.622 -250.3793 -14.9694 -5.3188 -2.4336 0.0010 0.0010 0.0014 17.2908 33.3994 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -250.3790 16.8462 33.1754 42.5126 45.1105 57.0358 74.0604 84.7862 95.3424 101.0737 119.2220 134.1247 154.1116 162.5558 170.5407 223.0320 234.0427 268.7154 285.8203 298.8333 332.6014 370.8981 402.2056 420.2785 425.7143 438.4522 473.1588 506.1166 531.1500 543.7984 580.2682 594.4693 601.8072 611.0928 629.7458 645.0891 661.0501 682.4888 721.1214 725.0356 750.9143 778.4629 796.5183 797.8506 800.0720 849.4283 867.3310 874.8261 907.2235 923.3439 957.1015 970.7741 986.3600 999.2856 1020.8687 1031.1836 1039.2571 1045.3546 1052.9455 1078.4041 1081.1913 1092.8912 1117.0704 1135.5202 1138.0309 1145.1770 1153.5070 1168.0145 1184.0263 1206.3889 1241.0558 1248.3263 1271.6465 1275.3074 1306.5473 1310.5191 1336.1897 1343.5897 1349.9668 1360.3981 1366.7115 1396.0085 1419.9356 1420.3932 1432.5433 1452.6772 1472.2292 1481.2246 1501.4330 1512.8669 1530.4667 1651.9342 1676.9713 1682.2056 1697.1977 1747.9587 2030.2504 2927.3110 3005.8675 3060.6887 3070.3718 3165.1225 3173.7747 3218.3944 3224.4544 3226.5029 3231.2878 3234.6318 3242.0860 3244.1578 3249.0579 3249.6702 3473.6324 3626.7557 12.0938 4.0104 4.4757 4.8586 5.8829 4.7174 3.9899 3.7479 3.5665 4.5508 3.7282 7.5016 6.0985 4.2202 6.5024 6.9528 7.2966 6.1279 1.2087 4.8865 8.0619 6.5227 3.9924 2.8698 2.8771 3.5647 3.6212 4.8452 2.6177 2.0588 5.0369 4.8407 7.1346 6.1161 5.0444 1.1989 3.9641 6.3485 4.6879 1.6064 2.9063 1.7049 2.3146 3.4033 1.1165 3.0486 4.1093 1.3066 1.6674 1.8024 1.4790 3.7783 1.4296 4.3723 1.3754 1.3453 1.7910 1.3656 2.0414 1.8992 2.0196 1.6767 1.9673 1.1160 1.0606 1.5342 2.2920 1.0989 3.2175 1.5837 2.3718 2.2004 1.7125 1.1472 1.7601 2.0505 1.1527 2.3155 2.5481 1.2831 6.4616 5.0278 1.0489 3.0160 1.0564 1.4141 2.6653 1.1337 3.5113 3.5059 3.0542 6.7022 7.3229 6.8706 7.9760 10.8591 12.5316 1.0793 1.0643 1.1000 1.0378 1.1051 1.1045 1.0885 1.0881 1.0886 1.0913 1.0938 1.0956 1.0964 1.1000 1.0994 1.0704 1.0802 0.4467 0.0007 0.0029 0.0052 0.0071 0.0090 0.0129 0.0159 0.0191 0.0274 0.0312 0.0795 0.0853 0.0657 0.1114 0.2038 0.2355 0.2607 0.0582 0.2571 0.5255 0.5287 0.3805 0.2987 0.3072 0.4038 0.4777 0.7312 0.4351 0.3587 0.9992 1.0079 1.5224 1.3457 1.1787 0.2939 1.0206 1.7423 1.4363 0.4975 0.9655 0.6087 0.8652 1.2764 0.4211 1.2960 1.8213 0.5892 0.8086 0.9054 0.7982 2.0979 0.8195 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