Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 31 31 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 288.19579999999985 -1 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;7;8;9;10;2;3;4;5;6;1;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0157,-1.4148,.3388;.9326,-1.8301,1.3824;.0431,-2.0564,-.9626;-3.9044,-.6287,-1.3156;-1.0824,3.0989,-.5139;-2.7363,2.2896,.8299;-2.16,-.2357,.2222;2.5209,.3863,-.5342;3.0109,-.8371,-.7669;4.2372,-.8664,-.2567;.1424,.4162,.1024;-1.6519,-1.391,.9778;-1.2863,.7675,-.3557;-2.767,-2.2176,.3265;-3.1426,-.9246,-.4233;1.1834,.7349,-.9716;.5484,1.0683,1.4332;-1.7991,2.106,.0674;3.4029,1.1758,.1261;4.4925,.3587,.2939;-1.6753,-1.5516,2.0556;-1.3178,.7794,-1.4452;-2.361,-2.9685,-.3513;-3.5317,-2.4949,1.052;1.1946,1.8171,-1.1013;.9796,.086,-1.8234;.7717,.292,2.165;1.432,1.6878,1.2796;-.2705,1.6878,1.799;3.2692,2.2101,.4431;5.4213,.6405,.79; g16 Output=mol.log NProcShared=64 Mem=800Mb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 17 19 19 20 2 3 11 12 15 18 18 12 13 15 9 16 19 10 20 13 16 17 14 21 18 22 15 23 24 25 26 27 28 29 20 30 31 1.4499 1.4512 1.8505 1.786 1.21 1.3555 1.2221 1.471 1.4504 1.3626 1.3383 1.4497 1.3554 1.3285 1.3672 1.5409 1.5293 1.5366 1.5333 1.09 1.4945 1.09 1.5411 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.3722 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 11 12 12 13 9 9 16 8 9 1 1 1 13 13 16 1 1 1 7 7 14 7 7 7 11 11 18 12 12 12 15 15 23 4 4 7 8 8 8 11 11 25 11 11 11 27 27 28 5 5 6 8 8 20 10 10 19 1 1 1 1 1 1 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 3 11 12 11 12 12 13 15 15 16 19 19 10 20 13 16 17 16 17 17 7 14 21 14 21 21 11 18 22 18 22 22 15 23 24 23 24 24 7 14 14 11 25 26 25 26 26 27 28 29 28 29 29 6 13 13 20 30 30 19 31 31 120.4564 109.3935 109.6793 108.7592 110.1432 95.5347 122.6711 95.4712 126.5349 120.3416 112.267 127.3909 106.9392 107.8944 101.5411 110.0303 109.1082 112.0144 113.9352 109.8729 98.5806 121.3253 111.8308 87.3639 128.0441 108.9649 106.4017 107.4559 112.8558 115.986 109.0534 105.2618 86.0782 111.3846 111.3848 111.4851 111.485 120.0 132.8204 135.8395 91.0283 111.4698 105.3734 105.3732 107.3066 107.3064 120.0001 109.471 109.4715 109.4711 109.4712 109.4715 109.471 124.2638 110.6832 125.0529 103.2631 127.9226 128.8143 109.6363 125.0322 125.3315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 16 19 9 9 9 19 19 19 9 9 16 16 8 9 9 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 1 1 1 7 7 7 21 21 21 7 7 11 11 22 22 12 12 23 23 24 24 8 8 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 16 16 16 16 16 16 19 19 19 19 10 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 13 16 17 13 16 17 13 16 17 7 14 21 7 14 21 7 14 21 1 14 21 1 14 21 11 18 22 11 18 22 4 14 4 14 10 10 11 25 26 11 25 26 20 30 20 30 20 19 31 7 18 22 7 18 22 7 18 22 8 25 26 8 25 26 8 25 26 27 28 29 27 28 29 27 28 29 15 23 24 15 23 24 15 23 24 5 6 5 6 5 6 4 7 4 7 4 7 10 31 10 31 -149.8508 91.356 -29.256 76.7498 -42.0435 -162.6555 -36.7222 -155.5155 83.8725 145.0204 -122.8373 7.9798 -80.1839 11.9584 142.7755 32.1306 124.2729 -104.91 -21.1445 -142.4359 105.4115 119.377 -1.9144 -114.067 -5.0073 -129.8514 114.5545 -133.0386 102.1173 -13.4768 -172.277 1.903 -34.0426 140.1373 -179.8007 -0.052 89.7112 -154.2063 -26.371 -89.9962 26.0863 153.9216 0.0502 -179.9499 179.7773 -0.2228 0.0304 0.0001 -179.9997 27.5948 147.0234 -94.4119 144.9586 -95.6127 22.952 -89.5462 29.8824 148.4471 -67.2109 177.8955 47.6823 -179.3651 65.7413 -64.4719 52.9394 -61.9542 167.8326 6.2436 126.2436 -113.7565 118.9143 -121.0857 -1.0859 -114.4648 5.5352 125.5351 -96.754 14.8023 151.6897 1.6889 113.2452 -109.8674 131.2208 -117.2228 19.6645 -175.7782 4.096 65.3687 -114.7571 -55.2576 124.6166 172.0496 -1.8216 60.5934 -113.2778 -76.4939 109.6349 -0.0297 179.9701 179.9704 -0.0298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 31 1.00e+00 60 F Berny optimization. local minimum Step number 32 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00178 0.00311 0.00426 0.00499 0.00716 0.01190 0.01561 0.01748 0.02303 0.02342 0.02720 0.03082 0.04005 0.04063 0.04316 0.04473 0.04645 0.04712 0.05115 0.05376 0.05626 0.05769 0.05829 0.06308 0.06389 0.06543 0.06820 0.07137 0.07331 0.07600 0.08176 0.08454 0.09629 0.09854 0.09947 0.11465 0.12291 0.13435 0.15286 0.15575 0.15932 0.16005 0.16105 0.16425 0.16839 0.18160 0.19475 0.20938 0.23554 0.23758 0.24477 0.24724 0.24953 0.26108 0.26763 0.27802 0.28819 0.29293 0.31238 0.32225 0.33409 0.34620 0.34784 0.34792 0.34809 0.34828 0.34835 0.34849 0.34861 0.34955 0.35034 0.36103 0.36387 0.36951 0.41643 0.46285 0.47108 0.48711 0.54624 0.56560 0.58254 0.59051 0.91657 0.92409 0.95398 1.00232 -1.19905223e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.79207 2.80096 3.57145 3.48520 2.28682 2.38299 2.35563 2.75996 2.78658 2.63326 2.55318 2.75508 2.56437 2.47495 2.57635 2.95750 2.91048 2.89481 2.91719 2.06289 2.97348 2.07284 2.91417 2.06256 2.06177 2.06492 2.06271 2.06170 2.06343 2.06534 2.60190 2.03748 2.04004 2.08758 1.97413 1.94920 1.89489 1.89052 1.60646 2.10574 1.62454 2.21444 2.10476 1.93125 2.24717 1.87752 1.90028 1.79653 1.93973 1.87780 1.88488 1.97982 1.97727 1.76690 2.05048 1.89738 1.56469 2.05251 2.08935 1.86730 2.02015 1.85977 1.96040 1.89676 1.85418 1.47240 2.01289 2.00387 1.97872 2.02932 1.93063 2.28577 2.38575 1.61007 2.01520 1.89209 1.88160 1.83907 1.92467 1.90916 1.94322 1.88797 1.94689 1.91092 1.89251 1.88117 2.26142 1.97199 2.04964 1.82036 2.14146 2.32132 1.89536 2.13069 2.25711 -2.63274 1.63665 -0.53732 1.29008 -0.72371 -2.89768 -0.63164 -2.64543 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0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.79207 2.80096 3.57145 3.48520 2.28682 2.38299 2.35563 2.75996 2.78658 2.63326 2.55318 2.75508 2.56437 2.47495 2.57635 2.95750 2.91048 2.89481 2.91719 2.06289 2.97348 2.07284 2.91417 2.06256 2.06177 2.06492 2.06271 2.06170 2.06343 2.06534 2.60191 2.03748 2.04004 2.08758 1.97413 1.94920 1.89489 1.89052 1.60646 2.10574 1.62454 2.21444 2.10476 1.93125 2.24717 1.87752 1.90028 1.79653 1.93973 1.87781 1.88488 1.97982 1.97727 1.76690 2.05048 1.89738 1.56469 2.05251 2.08935 1.86730 2.02015 1.85977 1.96040 1.89676 1.85418 1.47240 2.01289 2.00387 1.97872 2.02932 1.93063 2.28577 2.38575 1.61007 2.01520 1.89209 1.88159 1.83907 1.92467 1.90916 1.94322 1.88797 1.94689 1.91092 1.89251 1.88117 2.26142 1.97199 2.04964 1.82036 2.14146 2.32132 1.89536 2.13069 2.25711 -2.63274 1.63665 -0.53732 1.29008 -0.72371 -2.89768 -0.63164 -2.64543 1.46378 2.62141 -1.99450 0.44897 -1.32712 0.34015 2.78363 0.59856 2.26583 -1.57388 -0.44153 -2.50084 1.62188 1.94824 -0.11107 -2.27154 -0.02070 -2.22039 2.00585 -2.14141 1.94208 -0.11485 -2.97649 0.11127 -0.65987 2.42789 -3.14023 0.00358 1.44729 -2.77819 -0.71316 -1.69696 0.36074 2.42577 -0.00323 3.12980 3.14081 -0.00934 -0.00237 0.00038 -3.13389 0.46288 2.69789 -1.53894 2.51578 -1.53241 0.51395 -1.56073 0.67427 2.72064 -1.34909 2.84703 0.78859 2.97577 0.88870 -1.16974 0.76760 -1.31947 2.90527 1.02074 3.12114 -1.09602 2.99579 -1.18699 0.87903 -1.13043 0.96998 3.03600 -1.68832 0.28779 2.56360 0.10067 2.07678 -1.93060 2.23001 -2.07707 0.19874 -3.12723 -0.00171 1.00439 -2.15328 -1.06718 2.05833 2.97671 -0.10561 0.96621 -2.11611 -1.30051 1.90035 0.00173 3.13531 -3.13002 0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000077 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.648179e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 17 19 19 20 2 3 11 12 15 18 18 12 13 15 9 16 19 10 20 13 16 17 14 21 18 22 15 23 24 25 26 27 28 29 20 30 31 1.4775 1.4822 1.8899 1.8443 1.2101 1.261 1.2465 1.4605 1.4746 1.3935 1.3511 1.4579 1.357 1.3097 1.3633 1.565 1.5402 1.5319 1.5437 1.0916 1.5735 1.0969 1.5421 1.0915 1.091 1.0927 1.0915 1.091 1.0919 1.0929 1.3769 1.0782 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 11 12 12 13 9 9 16 8 9 1 1 1 13 13 16 1 1 1 7 7 14 7 7 7 11 11 18 12 12 12 15 15 23 4 4 7 8 8 8 11 11 25 11 11 11 27 27 28 5 5 6 8 8 20 10 10 19 1 1 1 1 1 1 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 3 11 12 11 12 12 13 15 15 16 19 19 10 20 13 16 17 16 17 17 7 14 21 14 21 21 11 18 22 18 22 22 15 23 24 23 24 24 7 14 14 11 25 26 25 26 26 27 28 29 28 29 29 6 13 13 20 30 30 19 31 31 119.6094 113.1092 111.6811 108.5694 108.319 92.0432 120.6499 93.079 126.8779 120.5938 110.6526 128.7534 107.5737 108.878 102.9336 111.1383 107.5903 107.9958 113.4354 113.289 101.2358 117.4837 108.7117 89.6502 117.6002 119.7111 106.9886 115.7458 106.557 112.3225 108.6761 106.2366 84.3625 115.3298 114.8135 113.3721 116.2714 110.6168 130.9649 136.6934 92.2504 115.4624 108.4087 107.8075 105.3707 110.2754 109.3868 111.3384 108.1726 111.5486 109.4878 108.433 107.7832 129.5701 112.9865 117.4356 104.299 122.6969 133.0018 108.5963 122.0794 129.3227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 16 19 9 9 9 19 19 19 9 9 16 16 8 9 9 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 1 1 1 7 7 7 21 21 21 7 7 11 11 22 22 12 12 23 23 24 24 8 8 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 16 16 16 16 16 16 19 19 19 19 10 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 13 16 17 13 16 17 13 16 17 7 14 21 7 14 21 7 14 21 1 14 21 1 14 21 11 18 22 11 18 22 4 14 4 14 10 10 11 25 26 11 25 26 20 30 20 30 20 19 31 7 18 22 7 18 22 7 18 22 8 25 26 8 25 26 8 25 26 27 28 29 27 28 29 27 28 29 15 23 24 15 23 24 15 23 24 5 6 5 6 5 6 4 7 4 7 4 7 10 31 10 -150.8448 93.7734 -30.7859 73.9164 -41.4654 -166.0247 -36.1901 -151.5718 83.8688 150.1958 -114.2766 25.7241 -76.0383 19.4893 159.4901 34.2948 129.8224 -90.1768 -25.2981 -143.2876 92.9266 111.6257 -6.3638 -130.1496 -1.1857 -127.219 114.927 -122.6934 111.2733 -6.5806 -170.5403 6.3752 -37.8074 139.1081 -179.9222 0.205 82.9225 -159.1799 -40.8625 -97.2301 20.6674 138.9849 -0.185 179.3246 179.9554 -0.535 -0.1359 0.022 -179.5589 26.5211 154.5774 -88.1748 144.1432 -87.8005 29.4473 -89.4233 38.6329 155.8808 -77.2972 163.1228 45.1826 170.4988 50.9188 -67.0214 43.9797 -75.6002 166.4595 58.4839 178.8282 -62.7975 171.6461 -68.0096 50.3647 -64.7686 55.5757 173.95 -96.7335 16.4892 146.8832 5.7678 118.9905 -110.6155 127.77 -119.0072 11.3868 -179.1767 -0.0979 57.5476 -123.3736 -61.145 117.9338 170.553 -6.0509 55.3596 -121.2444 -74.514 108.882 0.0989 179.6398 -179.3368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 288.19579999999985 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;7;8;9;10;2;3;4;5;6;1;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0157,-1.4148,.3388;.9326,-1.8301,1.3824;.0431,-2.0564,-.9626;-3.9044,-.6287,-1.3156;-1.0824,3.0989,-.5139;-2.7363,2.2896,.8299;-2.16,-.2357,.2222;2.5209,.3863,-.5342;3.0109,-.8371,-.7669;4.2372,-.8664,-.2567;.1424,.4162,.1024;-1.6519,-1.391,.9778;-1.2863,.7675,-.3557;-2.767,-2.2176,.3265;-3.1426,-.9246,-.4233;1.1834,.7349,-.9716;.5484,1.0683,1.4332;-1.7991,2.106,.0674;3.4029,1.1758,.1261;4.4925,.3587,.2939;-1.6753,-1.5516,2.0556;-1.3178,.7794,-1.4452;-2.361,-2.9685,-.3513;-3.5317,-2.4949,1.052;1.1946,1.8171,-1.1013;.9796,.086,-1.8234;.7717,.292,2.165;1.432,1.6878,1.2796;-.2705,1.6878,1.799;3.2692,2.2101,.4431;5.4213,.6405,.79; 0.000000 1.449924 0.000000 1.451221 2.518223 0.000000 4.326913 5.667375 4.212564 0.000000 4.722966 5.652541 5.295772 4.743565 0.000000 4.640826 5.544187 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3.97521 4.02799 4.07251 4.08380 4.14557 4.18625 4.28431 4.33793 4.42175 4.45374 4.50543 4.55096 4.63984 4.66064 4.69249 4.78442 4.81577 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 S O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H 1.169545 -0.560626 -0.595600 -0.511202 -0.638546 -0.626290 -0.426851 -0.254389 -0.111608 -0.325365 -0.228717 -0.138023 -0.000744 -0.297775 0.563701 -0.055401 -0.331500 0.541106 0.086163 0.016835 0.181326 0.138457 0.173568 0.170917 0.174926 0.164405 0.140788 0.146423 0.133537 0.167889 0.133050 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0441 -3.5973 2.8593 6.1213 -159.4894 -162.1473 -127.3763 44.1986 -7.2239 -4.9703 -9.8184 -12.4763 22.2947 44.1986 -7.2239 -4.9703 34.2694 -60.1008 -12.2523 22.9648 20.8378 42.6018 5.4073 16.8873 -5.3687 28.1747 -4793.6602 -2206.9754 -596.4044 319.4239 -77.1436 140.6698 27.7472 -64.1418 19.9440 -1105.1705 -905.3938 -446.2019 -66.4800 5.9187 -26.7138 0 -1381.0579891 7.583E-9 1.662E-6 -7.2997382,-9.275813,16.5755511,32.8605598,-5.3708115,-3.6952682 C01 [X(C10H11N4O5S1)] 1.6078022 -1.5691223 1.2140694 -0.000001313 0.000000277 0.000000002 -0.000001080 -0.000000566 -0.000000228 -0.000002479 0.000000218 0.000000201 -0.000001593 0.000003241 0.000002092 0.000002172 0.000000574 0.000000394 0.000002396 0.000002215 0.000001414 -0.000000202 0.000002057 0.000001306 -0.000000157 -0.000001871 -0.000001350 -0.000000844 -0.000002502 -0.000001651 -0.000000794 -0.000003683 -0.000002401 0.000000195 -0.000000033 -0.000000009 -0.000000637 0.000001549 0.000001153 0.000000375 0.000001146 0.000000781 -0.000001845 0.000002572 0.000001696 -0.000001154 0.000002647 0.000001893 -0.000000232 -0.000000873 -0.000000609 0.000001426 -0.000000296 -0.000000190 0.000001773 0.000001417 0.000000934 0.000000883 -0.000002729 -0.000001805 0.000000355 -0.000003847 -0.000002501 -0.000000057 0.000001684 0.000001077 -0.000000307 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;7;8;9;10;2;3;4;5;6;1;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1006,-1.566,.4142;.75,-2.1504,1.4716;-.1296,-2.1893,-.9303;-3.7722,-.6408,-1.5632;-.6493,3.0691,-.4223;-2.5513,2.5519,.7009;-2.2507,-.1827,.1953;2.5784,.4162,-.4954;3.1452,-.8096,-.5328;4.3863,-.6837,-.134;.1457,.2965,.209;-1.8394,-1.3398,.9859;-1.2516,.7802,-.3038;-2.9315,-2.1864,.2976;-3.1474,-.9282,-.5675;1.1858,.602,-.8851;.5228,.8675,1.5795;-1.5254,2.2905,.0428;3.4724,1.3441,-.0697;4.6247,.6262,.1593;-1.84,-1.2359,2.0726;-1.2682,.7089,-1.3982;-2.5682,-3.045,-.2699;-3.7613,-2.4763,.944;1.0365,1.6538,-1.1411;1.0005,-.0152,-1.7661;1.4275,.3987,1.9696;.688,1.941,1.4675;-.2803,.7275,2.3075;3.227,2.39,.0225;5.5884,.9706,.5031; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 288.19579999999985 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;7;8;9;10;2;3;4;5;6;1;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1006,-1.566,.4142;.75,-2.1504,1.4716;-.1296,-2.1893,-.9303;-3.7722,-.6408,-1.5632;-.6493,3.0691,-.4223;-2.5513,2.5519,.7009;-2.2507,-.1827,.1953;2.5784,.4162,-.4954;3.1452,-.8096,-.5328;4.3863,-.6837,-.134;.1457,.2965,.209;-1.8394,-1.3398,.9859;-1.2516,.7802,-.3038;-2.9315,-2.1864,.2976;-3.1474,-.9282,-.5675;1.1858,.602,-.8851;.5228,.8675,1.5795;-1.5254,2.2905,.0428;3.4724,1.3441,-.0697;4.6247,.6262,.1593;-1.84,-1.2359,2.0726;-1.2682,.7089,-1.3982;-2.5682,-3.045,-.2699;-3.7613,-2.4763,.944;1.0365,1.6538,-1.1411;1.0005,-.0152,-1.7661;1.4275,.3987,1.9696;.688,1.941,1.4675;-.2803,.7275,2.3075;3.227,2.39,.0225;5.5884,.9706,.5031; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 17 19 19 20 2 3 11 12 15 18 18 12 13 15 9 16 19 10 20 13 16 17 14 21 18 22 15 23 24 25 26 27 28 29 20 30 31 1.4775 1.4822 1.8899 1.8443 1.2101 1.261 1.2465 1.4605 1.4746 1.3935 1.3511 1.4579 1.357 1.3097 1.3633 1.565 1.5402 1.5319 1.5437 1.0916 1.5735 1.0969 1.5421 1.0915 1.091 1.0927 1.0915 1.091 1.0919 1.0929 1.3769 1.0782 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 11 12 12 13 9 9 16 8 9 1 1 1 13 13 16 1 1 1 7 7 14 7 7 7 11 11 18 12 12 12 15 15 23 4 4 7 8 8 8 11 11 25 11 11 11 27 27 28 5 5 6 8 8 20 10 10 19 1 1 1 1 1 1 7 7 7 8 8 8 9 10 11 11 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 16 19 9 9 9 19 19 19 9 9 16 16 8 9 9 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 1 1 1 7 7 7 21 21 21 7 7 11 11 22 22 12 12 23 23 24 24 8 8 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 16 16 16 16 16 16 19 19 19 19 10 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 13 16 17 13 16 17 13 16 17 7 14 21 7 14 21 7 14 21 1 14 21 1 14 21 11 18 22 11 18 22 4 14 4 14 10 10 11 25 26 11 25 26 20 30 20 30 20 19 31 7 18 22 7 18 22 7 18 22 8 25 26 8 25 26 8 25 26 27 28 29 27 28 29 27 28 29 15 23 24 15 23 24 15 23 24 5 6 5 6 5 6 4 7 4 7 4 7 10 31 10 31 -150.8448 93.7734 -30.7859 73.9164 -41.4654 -166.0247 -36.1901 -151.5718 83.8688 150.1958 -114.2766 25.7241 -76.0383 19.4893 159.4901 34.2948 129.8224 -90.1768 -25.2981 -143.2876 92.9266 111.6257 -6.3638 -130.1496 -1.1857 -127.219 114.927 -122.6934 111.2733 -6.5806 -170.5403 6.3752 -37.8074 139.1081 -179.9222 0.205 82.9225 -159.1799 -40.8625 -97.2301 20.6674 138.9849 -0.185 179.3246 179.9554 -0.535 -0.1359 0.022 -179.5589 26.5211 154.5774 -88.1748 144.1432 -87.8005 29.4473 -89.4233 38.6329 155.8808 -77.2972 163.1228 45.1826 170.4988 50.9188 -67.0214 43.9797 -75.6002 166.4595 58.4839 178.8282 -62.7975 171.6461 -68.0096 50.3647 -64.7686 55.5757 173.95 -96.7335 16.4892 146.8832 5.7678 118.9905 -110.6155 127.77 -119.0072 11.3868 -179.1767 -0.0979 57.5476 -123.3736 -61.145 117.9338 170.553 -6.0509 55.3596 -121.2444 -74.514 108.882 0.0989 179.6398 -179.3368 0.2042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00189 0.00313 0.00361 0.00440 0.00563 0.00864 0.00922 0.01285 0.01411 0.02044 0.02460 0.02785 0.03208 0.03599 0.03635 0.04096 0.04179 0.04388 0.04494 0.04629 0.04757 0.04985 0.05299 0.05427 0.05658 0.05688 0.05973 0.06387 0.06801 0.06829 0.07760 0.08156 0.08469 0.09531 0.09860 0.09919 0.10663 0.10830 0.11504 0.11964 0.12403 0.13010 0.13822 0.15026 0.15103 0.15882 0.16675 0.16903 0.17196 0.17829 0.18789 0.20103 0.21436 0.22236 0.23544 0.23904 0.26284 0.26534 0.27386 0.27961 0.29452 0.29936 0.32728 0.32991 0.33102 0.34145 0.34322 0.34583 0.34661 0.34761 0.34801 0.35176 0.35225 0.35396 0.35952 0.37865 0.38256 0.40434 0.44669 0.54186 0.54386 0.55788 0.56292 0.59076 0.77064 0.86321 Angle between quadratic step and forces= 76.82 degrees. 1 2 0.00000997 0.00000000 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 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 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 2.79207 2.80096 3.57145 3.48520 2.28682 2.38299 2.35563 2.75996 2.78658 2.63326 2.55318 2.75508 2.56437 2.47495 2.57635 2.95750 2.91048 2.89481 2.91719 2.06289 2.97348 2.07284 2.91417 2.06256 2.06177 2.06492 2.06271 2.06170 2.06343 2.06534 2.60190 2.03748 2.04004 2.08758 1.97413 1.94920 1.89489 1.89052 1.60646 2.10574 1.62454 2.21444 2.10476 1.93125 2.24717 1.87752 1.90028 1.79653 1.93973 1.87780 1.88488 1.97982 1.97727 1.76690 2.05048 1.89738 1.56469 2.05251 2.08935 1.86730 2.02015 1.85977 1.96040 1.89676 1.85418 1.47240 2.01289 2.00387 1.97872 2.02932 1.93063 2.28577 2.38575 1.61007 2.01520 1.89209 1.88160 1.83907 1.92467 1.90916 1.94322 1.88797 1.94689 1.91092 1.89251 1.88117 2.26142 1.97199 2.04964 1.82036 2.14146 2.32132 1.89536 2.13069 2.25711 -2.63274 1.63665 -0.53732 1.29008 -0.72371 -2.89768 -0.63164 -2.64543 1.46379 2.62141 -1.99450 0.44897 -1.32712 0.34015 2.78363 0.59856 2.26583 -1.57388 -0.44153 -2.50084 1.62188 1.94824 -0.11107 -2.27154 -0.02070 -2.22039 2.00586 -2.14140 1.94209 -0.11485 -2.97649 0.11127 -0.65986 2.42789 -3.14023 0.00358 1.44727 -2.77821 -0.71318 -1.69699 0.36071 2.42574 -0.00323 3.12980 3.14081 -0.00934 -0.00237 0.00038 -3.13389 0.46288 2.69788 -1.53894 2.51577 -1.53241 0.51395 -1.56073 0.67427 2.72063 -1.34909 2.84703 0.78859 2.97577 0.88870 -1.16974 0.76759 -1.31947 2.90527 1.02074 3.12114 -1.09602 2.99579 -1.18699 0.87903 -1.13043 0.96998 3.03600 -1.68832 0.28779 2.56360 0.10067 2.07678 -1.93060 2.23001 -2.07707 0.19874 -3.12722 -0.00171 1.00440 -2.15328 -1.06718 2.05833 2.97671 -0.10561 0.96621 -2.11611 -1.30052 1.90035 0.00173 3.13531 -3.13002 0.00356 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.79207 2.80096 3.57145 3.48520 2.28682 2.38299 2.35563 2.75996 2.78658 2.63326 2.55318 2.75508 2.56437 2.47495 2.57635 2.95750 2.91048 2.89481 2.91719 2.06289 2.97348 2.07284 2.91417 2.06256 2.06177 2.06492 2.06271 2.06170 2.06343 2.06534 2.60190 2.03748 2.04004 2.08758 1.97413 1.94920 1.89489 1.89052 1.60646 2.10574 1.62453 2.21444 2.10476 1.93125 2.24717 1.87752 1.90028 1.79653 1.93973 1.87781 1.88488 1.97982 1.97727 1.76690 2.05048 1.89738 1.56469 2.05251 2.08935 1.86730 2.02015 1.85977 1.96040 1.89676 1.85418 1.47240 2.01288 2.00387 1.97872 2.02932 1.93063 2.28577 2.38575 1.61007 2.01520 1.89209 1.88159 1.83907 1.92467 1.90916 1.94322 1.88797 1.94689 1.91092 1.89251 1.88117 2.26142 1.97199 2.04964 1.82036 2.14146 2.32132 1.89536 2.13069 2.25711 -2.63274 1.63665 -0.53732 1.29008 -0.72371 -2.89768 -0.63164 -2.64543 1.46378 2.62141 -1.99450 0.44897 -1.32712 0.34015 2.78363 0.59856 2.26583 -1.57388 -0.44153 -2.50084 1.62188 1.94824 -0.11107 -2.27154 -0.02070 -2.22039 2.00585 -2.14141 1.94208 -0.11485 -2.97649 0.11127 -0.65987 2.42789 -3.14023 0.00358 1.44729 -2.77819 -0.71316 -1.69696 0.36074 2.42577 -0.00323 3.12980 3.14081 -0.00934 -0.00237 0.00038 -3.13389 0.46288 2.69789 -1.53894 2.51578 -1.53241 0.51396 -1.56073 0.67427 2.72064 -1.34909 2.84703 0.78859 2.97577 0.88870 -1.16974 0.76760 -1.31947 2.90527 1.02074 3.12114 -1.09602 2.99579 -1.18699 0.87903 -1.13043 0.96998 3.03600 -1.68832 0.28779 2.56360 0.10067 2.07678 -1.93060 2.23001 -2.07707 0.19874 -3.12722 -0.00171 1.00439 -2.15328 -1.06718 2.05833 2.97671 -0.10561 0.96621 -2.11611 -1.30051 1.90035 0.00173 3.13531 -3.13002 0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000078 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.932454e-12 6-31G(d,p) (6D, 7F) 31 31 31 1.00e+00 60 F 0.000000 1.477500 0.000000 1.482207 2.558123 0.000000 4.271622 5.651448 4.008332 0.000000 4.741838 5.726056 5.308363 4.981742 0.000000 4.800543 5.796884 5.568132 4.100043 2.268646 0.000000 2.565962 3.808483 3.129215 2.370061 3.677003 2.797192 0.000000 3.454488 3.714746 3.782983 6.525869 4.178587 5.683782 4.914803 0.000000 3.464710 3.398844 3.575734 6.995747 5.427217 6.728432 5.480742 1.351087 0.000000 4.605602 4.236973 4.826436 8.282861 6.286811 7.700441 6.664023 2.146916 1.309685 0.000000 1.889930 2.819000 2.748257 4.401011 2.952555 3.549972 2.443844 2.535421 3.281909 4.365965 0.000000 1.844289 2.756412 2.704946 3.274516 4.778910 3.966540 1.460507 4.979404 5.237729 6.359586 2.687336 0.000000 2.710210 3.968233 3.235664 3.155751 2.369769 2.416038 1.474593 3.852023 4.681060 5.827407 1.565042 2.550164 0.000000 2.900389 3.864263 3.059116 2.560960 5.774686 4.770597 2.118632 6.144978 6.285785 7.482950 3.954947 1.543712 3.461852 0.000000 3.263985 4.565225 3.290749 1.210133 4.715978 3.751736 1.393462 5.881944 6.293834 7.550169 3.598250 2.072064 2.565613 1.542112 0.000000 2.836073 3.649568 3.086057 5.156180 3.109368 4.503690 3.686784 1.457927 2.440497 3.529945 1.540160 4.052545 2.512137 5.111362 4.606446 0.000000 2.769174 3.028309 4.008538 5.531593 3.198170 3.613750 3.272779 2.955383 3.761867 4.502158 1.531869 3.286979 2.589011 4.785501 4.615685 2.565993 0.000000 4.128012 5.190380 4.792015 4.027392 1.261023 1.246546 2.581875 4.543482 5.635285 6.620092 2.606901 3.763915 1.573498 4.699402 3.655612 3.326034 2.929427 0.000000 4.633500 4.690271 5.118589 7.658594 4.481918 6.191673 5.929142 1.357007 2.227153 2.225248 3.498857 6.044234 4.763294 7.321800 7.016621 2.538480 3.412818 5.087807 0.000000 5.215284 4.944166 5.631828 8.664862 5.841290 7.449584 6.922882 2.158742 2.174727 1.363348 4.491405 6.806828 5.896560 8.063831 7.959280 3.594046 4.347530 6.372361 1.376869 0.000000 2.425865 2.811723 3.584925 4.160117 5.116179 4.090806 2.191360 5.370859 5.641126 6.628842 3.124810 1.091634 3.171437 2.290228 2.962098 4.613167 3.201557 4.080961 6.282322 6.994333 0.000000 3.134182 4.525909 3.148730 2.849374 2.627966 3.074012 2.073520 3.961874 4.746842 5.959089 2.179904 3.194908 1.096902 3.744999 2.627112 2.509327 3.478451 2.155056 4.963979 6.095768 4.019398 0.000000 2.957140 3.852753 2.667442 2.983684 6.409997 5.680512 2.917167 6.206329 6.140806 7.345760 4.331346 2.239648 4.045628 1.091458 2.214680 5.269926 5.318099 5.445438 7.469518 8.087041 3.048039 4.129747 0.000000 3.809185 4.553708 4.096853 3.107283 6.504067 5.177457 2.846568 7.115449 7.256604 8.411843 4.846982 2.233174 4.296537 1.091042 2.248981 6.106979 5.471553 5.341680 8.243128 8.975852 2.550236 4.674049 1.794512 0.000000 3.752182 4.623804 4.021599 5.344776 2.315524 4.131801 3.995507 2.079838 3.299225 4.207061 2.111461 4.664372 2.588383 5.706268 4.949828 1.092706 2.878190 2.893152 2.679016 3.952467 5.191549 2.504080 5.985945 6.665106 0.000000 2.893292 3.886399 2.588908 4.817798 3.747051 5.029042 3.800684 2.071319 2.598414 3.817625 2.174556 4.170512 2.800583 4.943033 4.413113 1.091540 3.492907 3.868906 3.291727 4.153678 4.928910 2.409663 4.914707 6.006344 1.782500 0.000000 2.935019 2.684208 4.187051 6.371629 4.143040 4.698516 4.124910 2.720464 3.266903 3.788368 2.180178 3.829152 3.534290 5.336519 5.396950 2.872059 1.091002 4.001314 3.038784 3.681199 3.654999 4.324882 5.730638 6.020032 3.377013 3.782688 0.000000 3.745703 4.091838 4.845301 5.978642 2.575332 3.384339 3.842454 3.122716 4.195832 4.809546 2.140625 4.169308 2.871744 5.612861 5.204223 2.752330 1.091922 2.655372 3.236060 4.351761 4.104799 3.681996 6.203363 6.291463 2.647416 3.792155 1.782533 0.000000 2.979405 3.168987 4.360417 5.389578 3.615381 3.326670 3.028542 4.015603 4.707888 5.452541 2.184256 2.907031 2.786535 4.422501 4.384856 3.515348 1.092930 3.020238 4.484879 5.355778 2.518446 3.835140 5.109701 4.923452 3.805873 4.334280 1.771676 1.765150 0.000000 5.184269 5.371292 5.757134 7.790321 3.960381 5.820254 6.054257 2.141188 3.248475 3.288804 3.729896 6.364620 4.770347 7.677643 7.210563 2.861301 3.472124 4.753507 1.078189 2.254598 6.559358 5.005124 7.950469 8.565437 2.587332 3.733783 3.315865 2.955776 4.504108 0.000000 6.229483 5.838517 6.688370 9.720369 6.645886 8.294170 7.929384 3.219348 3.195479 2.141831 5.492131 7.793748 6.890036 9.088238 9.003621 4.630876 5.179721 7.249776 2.223732 1.079540 7.906508 7.120042 9.124279 9.974532 4.887656 5.212372 4.448687 5.087777 6.144646 2.796698 0.000000 0.5448425 0.2633152 0.2051593 1 -1381.05798910 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.28D-14 1.04D-09 XBig12= 1.51D+02 4.14D+00. AX will form 4 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. 95 vectors produced by pass 1 Test12= 2.28D-14 1.04D-09 XBig12= 3.77D+01 1.40D+00. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. 93 vectors produced by pass 2 Test12= 2.28D-14 1.04D-09 XBig12= 3.32D-01 6.19D-02. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. 93 vectors produced by pass 3 Test12= 2.28D-14 1.04D-09 XBig12= 2.21D-03 4.12D-03. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. 93 vectors produced by pass 4 Test12= 2.28D-14 1.04D-09 XBig12= 5.50D-06 1.83D-04. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. 84 vectors produced by pass 5 Test12= 2.28D-14 1.04D-09 XBig12= 8.06D-09 6.99D-06. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. 27 vectors produced by pass 6 Test12= 2.28D-14 1.04D-09 XBig12= 8.66D-12 2.35D-07. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. 4 vectors produced by pass 7 Test12= 2.28D-14 1.04D-09 XBig12= 9.06D-15 8.23D-09. CalDSu: requested number of processors reduced to: 61 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 585 with 96 vectors. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 196.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT32983.900S 2021-10-16T23:09:02.000 -19.06926 -14.43194 -14.39238 -14.37584 -14.35933 -10.30543 -10.26695 -10.25719 -10.25405 -10.24538 -10.23491 -10.23449 -10.21672 -10.21417 -10.19156 -8.12266 -6.08712 -6.08586 -6.08514 -1.10471 -1.09832 -1.05834 -1.00594 -1.00326 -0.98270 -0.92379 -0.91736 -0.84305 -0.80619 -0.78201 -0.74162 -0.71709 -0.68765 -0.64270 -0.63136 -0.60357 -0.57262 -0.55740 -0.53500 -0.52403 -0.50907 -0.50237 -0.49331 -0.47964 -0.47060 -0.46070 -0.45661 -0.44436 -0.43895 -0.43391 -0.42431 -0.41096 -0.40904 -0.40210 -0.39965 -0.38146 -0.37813 -0.37478 -0.36961 -0.34540 -0.34211 -0.33524 -0.32499 -0.31144 -0.30542 -0.29367 -0.27894 -0.27668 -0.26610 -0.26352 -0.23012 -0.21534 -0.21217 -0.01134 0.00148 0.03096 0.04278 0.04805 0.05911 0.07103 0.07883 0.09066 0.11328 0.12147 0.13335 0.13996 0.14236 0.14676 0.15831 0.17001 0.17243 0.17575 0.18019 0.19415 0.20925 0.21348 0.22640 0.23429 0.24283 0.24854 0.26049 0.26882 0.28155 0.30805 0.32386 0.34401 0.35637 0.37846 0.38963 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1.87727 1.88800 1.90815 1.91415 1.91669 1.92920 1.93513 1.95044 1.95428 1.95789 1.97649 2.00636 2.01467 2.02220 2.03270 2.03457 2.04651 2.05639 2.06614 2.08985 2.10112 2.11694 2.12491 2.13063 2.13603 2.15938 2.16968 2.18328 2.19290 2.21037 2.22197 2.24511 2.25973 2.26946 2.28812 2.29565 2.30306 2.31761 2.32649 2.34603 2.35532 2.36466 2.38459 2.38623 2.41536 2.44135 2.45905 2.48244 2.49360 2.50247 2.51162 2.52932 2.55017 2.56671 2.57018 2.59187 2.60305 2.62221 2.63498 2.64927 2.65247 2.68923 2.69638 2.69857 2.70935 2.72543 2.72971 2.75393 2.77384 2.78041 2.80510 2.81607 2.84258 2.85103 2.87087 2.88593 2.89907 2.91222 2.92530 2.95682 2.97103 2.98118 2.98566 3.03653 3.05111 3.07267 3.13350 3.18481 3.19001 3.23160 3.27232 3.28437 3.31955 3.34652 3.40684 3.44142 3.45598 3.48514 3.49610 3.60543 3.70791 3.89631 3.93608 3.97521 4.02799 4.07251 4.08380 4.14557 4.18625 4.28431 4.33793 4.42175 4.45374 4.50543 4.55096 4.63984 4.66064 4.69249 4.78442 4.81577 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 S O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H 1.169546 -0.560626 -0.595600 -0.511201 -0.638546 -0.626289 -0.426851 -0.254389 -0.111607 -0.325367 -0.228717 -0.138023 -0.000744 -0.297776 0.563701 -0.055401 -0.331500 0.541106 0.086163 0.016836 0.181326 0.138457 0.173568 0.170917 0.174926 0.164405 0.140788 0.146423 0.133537 0.167889 0.133050 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O O N N N N C C C C C C C C C C 1.169546 -0.560626 -0.595600 -0.511201 -0.638546 -0.626289 -0.426851 -0.254389 -0.111607 -0.325367 -0.228717 0.043303 0.137713 0.046710 0.563701 0.283930 0.089248 0.541106 0.254052 0.149886 -1.00000 232.256 7.927 200.736 15.780 0.391 155.883 265.301 -0.540 247.944 22.304 2.314 207.873 -7.6786 -0.0027 -0.0025 -0.0023 1.4053 5.8687 29.1663 38.0487 45.2744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9543 37.9007 44.9199 61.7825 79.8572 90.6799 121.7711 145.3127 175.6906 202.0257 226.9219 234.0058 247.0874 261.7608 269.9212 284.0238 291.8922 377.4977 387.4236 396.7788 416.7722 493.9710 500.6523 535.4107 553.1405 582.1161 601.9060 648.8481 657.6526 696.7795 712.6491 752.7206 788.0205 794.3477 798.9372 839.8918 870.4359 878.5626 922.6514 944.4655 959.9760 963.4909 971.3600 1003.6830 1040.0254 1046.1189 1076.5801 1091.1188 1107.8400 1115.8776 1124.1100 1146.6063 1162.2027 1196.5172 1209.8667 1224.0388 1235.4585 1244.1475 1280.5026 1284.6174 1293.5324 1316.3151 1330.1080 1355.8650 1371.9277 1376.6934 1381.3983 1419.4922 1447.8692 1488.9339 1494.8279 1504.1236 1509.6941 1533.7624 1737.0611 1850.9823 3050.9971 3071.1212 3088.9100 3110.2044 3126.1571 3146.6383 3153.1542 3163.4766 3174.0918 3281.3711 3307.1749 6.2055 8.7900 12.1702 8.2183 6.4387 7.3724 7.0682 10.0578 4.9640 8.5169 4.1274 6.4542 2.4837 4.3215 2.0349 2.4768 5.4258 2.5535 7.6241 5.8642 4.2930 6.6309 4.2658 3.4351 4.4101 4.9999 4.6686 4.3055 4.7730 4.2786 8.5310 7.1349 6.2802 1.9289 2.0611 3.6320 1.3442 5.4396 3.7015 2.1646 4.1161 2.1289 2.4079 2.8129 3.7325 4.5605 4.7813 1.4973 1.8876 1.4239 2.7209 2.4325 2.6260 2.9490 2.0749 2.0497 1.8564 2.7839 3.0273 3.8058 1.6985 3.1812 3.3493 1.9798 1.5833 1.6246 2.0183 1.2510 1.1205 1.1349 1.2891 2.4031 1.0691 3.6566 11.6874 12.6347 1.0839 1.0351 1.0603 1.0590 1.0891 1.1024 1.1078 1.1040 1.1091 1.0942 1.1060 0.0031 0.0074 0.0145 0.0185 0.0242 0.0357 0.0618 0.1251 0.0903 0.2048 0.1252 0.2082 0.0893 0.1745 0.0874 0.1177 0.2724 0.2144 0.6742 0.5439 0.4393 0.9533 0.6300 0.5802 0.7950 0.9982 0.9965 1.0680 1.2163 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