Gaussian 16 GINC-ART GMALLOCI NEW-compoundopt 6-31G** ES64L-G16RevA.03 13-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 478.32330639999986 -1 1 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;3;4;12;13;14;15;16;17;5;6;7;8;9;10;11;1;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0F0F0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5234,-.8251,-.8793;3.2247,-1.3691,4.1281;1.3701,-.8058,2.3769;1.6817,-2.9356,2.7178;2.0041,-.7754,-1.6344;4.7695,1.4774,-.7269;2.4362,2.6718,1.1233;-.2298,3.5566,-.6333;-1.438,2.0479,.589;4.4533,.9378,2.4382;-6.9247,-.8632,1.2044;1.6077,1.3693,-.6509;3.7453,-.2979,.6057;-5.2016,-1.5005,-1.0361;-4.5435,-.2673,-2.6943;-6.2881,-1.3311,-1.8026;-5.8797,-.5758,-2.8149;2.5189,.5472,-1.4185;3.5511,.8362,-.3039;2.4977,1.8602,.2302;.277,1.3273,-.8907;-.2197,.3466,-1.6806;.6887,-.7674,-2.2213;-1.6583,.189,-2.092;-.5686,2.3188,-.2178;4.1858,-.1433,1.9159;5.5834,.7207,-1.6111;4.2943,-1.4456,2.6718;-4.1443,-.8491,-1.5867;-5.2769,-2.2833,.1713;1.6475,-1.7271,3.3338;-5.6402,-1.4441,1.389;2.7699,1.0184,-2.3788;3.5559,-1.2401,.2723;.8009,-.6614,-3.306;.2512,-1.7492,-2.0148;-2.1448,1.1686,-2.1597;-1.7224,-.2647,-3.0875;5.8528,-.2397,-1.1624;5.074,.5591,-2.5646;6.5007,1.2847,-1.8;5.3335,-1.5547,2.9984;4.0498,-2.3146,2.0549;-4.3215,-2.7949,.3206;-6.039,-3.0543,.0038;.835,-1.7287,4.0647;-5.6702,-2.0732,2.2841;-4.9163,-.6383,1.5467;-7.12,-.3439,2.003; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 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=8,8=3,13=1,38=5,53=1/2,8 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=8,8=3,13=1,38=5,53=1/2,8 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 NEW-compound opt 6-31G** 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 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 18 18 19 21 21 22 22 23 23 24 24 26 27 27 27 28 28 30 30 30 31 32 32 24 29 28 31 31 31 18 23 19 27 20 25 25 26 32 49 18 20 21 19 26 34 16 29 30 17 29 17 19 33 20 22 25 23 24 35 36 37 38 28 39 40 41 42 43 32 44 45 46 47 48 1.8021 1.7688 1.8085 1.8019 1.357 1.357 1.4356 1.4404 1.4404 1.4201 1.2083 1.349 1.2166 1.2301 1.4217 0.9724 1.4476 1.3452 1.3527 1.4668 1.3908 1.0172 1.3404 1.3584 1.4409 1.3767 1.3132 1.3274 1.5463 1.0987 1.5631 1.3537 1.4665 1.5357 1.5046 1.0956 1.0944 1.0958 1.0959 1.5097 1.0938 1.0931 1.0933 1.0947 1.0934 1.5228 1.094 1.0969 1.0928 1.0945 1.0946 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 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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 24 28 18 19 32 18 18 20 19 19 26 16 16 29 17 14 15 5 5 5 12 12 19 6 6 6 13 13 18 7 7 12 12 12 22 21 21 23 5 5 5 22 22 35 1 1 1 22 22 37 8 8 9 10 10 13 6 6 6 39 39 40 2 2 2 26 26 42 1 1 14 14 14 14 32 32 44 2 2 2 3 3 4 11 11 11 30 30 47 1 2 5 6 11 12 12 12 13 13 13 14 14 14 15 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 29 31 23 27 49 20 21 21 26 34 34 29 30 30 29 17 16 12 19 33 19 33 33 13 18 20 18 20 20 12 19 19 22 25 25 23 24 24 22 35 36 35 36 36 22 37 38 37 38 38 9 21 21 13 28 28 39 40 41 40 41 41 26 42 43 42 43 43 14 15 15 32 44 45 44 45 45 3 4 46 4 46 46 30 47 48 47 48 48 100.2748 98.8761 112.5656 115.4939 107.0423 97.934 120.5054 141.1057 122.6933 119.2235 118.0828 109.7868 120.3586 129.8546 105.6415 104.9872 111.059 112.16 121.3349 110.2135 86.0905 111.3262 113.4147 114.4754 115.8609 112.2573 113.0069 112.5727 85.3521 134.066 136.6276 89.0255 119.1328 117.7007 123.0913 120.9279 125.8925 113.1605 113.6227 108.0829 106.4523 109.8104 110.3559 108.3316 109.5068 109.3609 110.5058 110.3485 110.3402 106.7428 126.0158 109.5291 124.4551 124.5119 121.9978 113.4854 110.7131 110.7854 108.2727 110.0466 108.493 108.4527 108.9185 108.988 110.8376 107.6712 112.7655 107.5435 123.8938 127.5807 108.5255 112.5237 108.8306 106.8731 110.9057 110.1037 107.3949 110.7845 110.7925 110.8695 106.8374 108.7073 108.7283 109.6862 108.4321 108.3873 110.1048 111.2963 108.8683 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 29 29 29 24 24 31 31 31 28 28 28 23 23 23 18 18 18 27 27 27 19 19 19 49 49 49 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 34 34 34 19 19 34 34 29 30 16 16 30 30 16 16 16 29 29 29 29 17 17 14 5 5 5 12 12 12 33 33 33 6 6 13 13 18 18 12 12 25 25 12 12 22 22 21 21 21 24 24 24 21 21 21 23 23 23 10 10 10 13 13 13 14 14 14 44 44 44 45 45 45 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 24 24 24 29 29 28 28 28 31 31 31 18 18 18 23 23 23 19 19 19 27 27 27 32 32 32 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 16 16 29 29 29 29 30 30 30 30 30 30 17 29 29 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 22 37 38 14 15 26 42 43 3 4 46 12 19 33 22 35 36 13 18 20 39 40 41 30 47 48 5 19 33 5 19 33 7 19 7 19 22 25 22 25 6 18 20 6 18 20 10 28 10 28 17 17 1 15 1 15 32 44 45 32 44 45 16 1 14 15 6 13 20 6 13 20 6 13 20 7 12 7 12 7 12 23 24 23 24 8 9 8 9 5 35 36 5 35 36 1 37 38 1 37 38 2 42 43 2 42 43 11 47 48 11 47 48 11 47 48 179.9995 58.9689 -58.2517 -179.9353 -0.0005 80.0007 -162.7871 -44.6196 -59.1957 59.1979 -179.9829 53.6656 152.9757 -70.974 -38.4179 83.7182 -160.0882 70.0647 -64.1922 -159.9937 -57.3744 65.0041 -176.1885 179.5869 59.318 -58.7167 132.5257 10.1823 -103.4526 -41.2933 -163.6367 82.7284 175.492 -10.0495 -13.0042 161.4543 11.6697 -171.3866 -158.5519 18.3919 69.792 -154.65 -59.9939 -109.9696 25.5884 120.2446 -0.0109 179.1941 179.7532 -1.0418 -0.0142 -179.9717 179.9328 -0.0127 -0.1149 179.9395 -90.0488 146.614 30.9237 90.0032 -33.3339 -149.0242 -0.0436 -179.9099 0.0331 0.0354 125.149 -9.7632 -122.3375 -121.2086 103.8791 -8.6952 -9.6384 -144.5506 102.8751 -60.3794 125.4197 70.5346 -103.6664 -176.4569 9.3421 4.3704 -177.3314 -172.3995 5.8986 63.1966 -116.8136 -119.99 59.9998 9.6669 -111.5072 129.1378 -168.8335 69.9923 -49.3626 -89.65 30.7807 148.5017 88.7621 -150.8072 -33.0861 58.2367 -59.8089 -178.2843 -120.9909 120.9635 2.4882 61.6851 -179.0688 -58.2514 -176.1435 -56.8974 63.92 -57.4191 61.827 -177.3555 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|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 49 1.00e+00 60 F Berny optimization. local minimum Step number 69 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00386 0.00430 0.00433 0.00625 0.00690 0.00755 0.00826 0.00917 0.01090 0.01160 0.01199 0.01217 0.01290 0.01393 0.01575 0.01609 0.01677 0.01739 0.01985 0.02052 0.02191 0.03102 0.03434 0.04033 0.04168 0.04335 0.04993 0.05178 0.05439 0.05458 0.05486 0.06172 0.06266 0.06490 0.06606 0.07066 0.07111 0.07243 0.07286 0.07438 0.07649 0.09438 0.09732 0.10063 0.10422 0.10605 0.10642 0.11138 0.11515 0.11789 0.11886 0.12155 0.12620 0.12978 0.13334 0.13633 0.13832 0.14239 0.14290 0.15489 0.15961 0.16012 0.16023 0.16215 0.16784 0.18075 0.20565 0.20655 0.21703 0.21868 0.22113 0.22352 0.23147 0.23970 0.24433 0.24550 0.24656 0.24804 0.25006 0.25032 0.25158 0.25256 0.25498 0.25628 0.25920 0.26044 0.26494 0.26795 0.27823 0.28114 0.28523 0.29004 0.30473 0.30884 0.31465 0.32104 0.33241 0.33809 0.33988 0.34060 0.34147 0.34171 0.34281 0.34287 0.34309 0.34319 0.34363 0.34378 0.34435 0.34470 0.34571 0.34749 0.35045 0.36821 0.37288 0.38311 0.39418 0.39761 0.41918 0.42358 0.42700 0.43790 0.45034 0.45854 0.47160 0.48495 0.50681 0.52290 0.52978 0.53237 0.53403 0.53735 0.54124 0.58918 0.60865 0.63874 0.67882 0.90931 0.94682 1.00741 -1.66037339e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.52991 3.32310 3.48085 3.44161 2.58218 2.58676 2.65204 2.71558 2.62554 2.70768 2.28457 2.36500 2.38719 2.31307 2.68157 1.82617 2.75269 2.61818 2.66461 2.73193 2.58579 1.91698 2.56573 2.56049 2.76369 2.57187 2.51225 2.43813 2.96481 2.07204 2.96863 2.55573 2.90228 2.86715 2.82966 2.08114 2.06806 2.05274 2.06200 2.88990 2.06759 2.07266 2.06071 2.06127 2.06124 2.87979 2.06531 2.06203 2.06367 2.07826 2.07629 1.75510 1.75289 1.95423 2.01155 1.88114 1.67702 2.11394 2.38648 2.16968 1.99803 2.07045 1.88618 2.11982 2.27685 1.84776 1.86024 1.94344 1.95249 1.99928 1.94982 1.54246 1.97385 2.01242 2.01130 2.03710 1.95819 1.92041 1.99685 1.47735 2.33393 2.36275 1.58606 2.01597 2.06836 2.19613 2.13682 2.13897 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1.88858 1.97491 1.90314 2.14992 2.24589 1.88715 1.97247 1.89014 1.85645 1.92317 1.92430 1.89464 1.95965 1.93802 1.89628 1.85531 1.90297 1.91089 1.88681 1.95560 1.95042 1.87396 1.91697 1.87861 -1.79914 2.38195 0.35182 -3.10537 0.06205 1.21213 -3.02517 -0.99819 -1.36641 0.70802 2.81055 0.96011 2.68125 -1.27281 -0.69985 1.46787 -2.80938 0.97382 -1.31939 -2.98287 -1.12194 1.01117 3.08247 -3.03374 1.18789 -0.92218 2.00452 -0.01800 -2.05863 -0.73385 -2.75637 1.48619 -3.09430 0.01797 -0.46493 2.64733 0.18811 -2.87895 -2.34784 0.86828 1.12034 -2.81539 -1.18816 -2.34487 0.00259 1.62982 -0.18077 2.97328 -2.98635 0.16770 0.00387 3.12011 -3.12494 -0.00456 0.04507 -3.11773 -1.69756 2.44985 0.41629 1.41236 -0.72342 -2.75698 -0.00101 3.12225 0.00340 -0.00178 2.36227 0.02778 -1.96289 -1.94217 2.00653 0.01585 0.06277 -2.27173 2.02078 -1.15147 2.02029 1.18207 -1.92936 3.09476 -0.01666 0.09396 -3.04619 -3.12843 0.01461 0.40751 -2.75668 -2.65110 0.46790 0.16543 -1.99936 2.23162 -2.97751 1.14089 -0.91132 -1.42163 0.58994 2.76620 1.72131 -2.55031 -0.37405 1.43918 -0.56393 -2.67481 -1.71453 2.56555 0.45466 1.12703 -3.04309 -1.00520 -3.03895 -0.92589 1.11201 -0.94793 1.16514 -3.08015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000128 0.000027 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.051744e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 18 18 19 21 21 22 22 23 23 24 24 26 27 27 27 28 28 30 30 30 31 32 32 24 29 28 31 31 31 18 23 19 27 20 25 25 26 32 49 18 20 21 19 26 34 16 29 30 17 29 17 19 33 20 22 25 23 24 35 36 37 38 28 39 40 41 42 43 32 44 45 46 47 48 1.8679 1.7585 1.842 1.8212 1.3664 1.3689 1.4034 1.437 1.3894 1.4328 1.2089 1.2515 1.2632 1.224 1.419 0.9664 1.4567 1.3855 1.41 1.4457 1.3683 1.0144 1.3577 1.355 1.4625 1.361 1.3294 1.2902 1.5689 1.0965 1.5709 1.3524 1.5358 1.5172 1.4974 1.1013 1.0944 1.0863 1.0912 1.5293 1.0941 1.0968 1.0905 1.0908 1.0908 1.5239 1.0929 1.0912 1.092 1.0998 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 24 28 18 19 32 18 18 20 19 19 26 16 16 29 17 14 15 5 5 5 12 12 19 6 6 6 13 13 18 7 7 12 12 12 22 21 21 23 5 5 5 22 22 35 1 1 1 22 22 37 8 8 9 10 10 13 6 6 6 39 39 40 2 2 2 26 26 42 1 1 14 14 14 14 32 32 44 2 2 2 3 3 4 11 11 11 30 30 47 1 2 5 6 11 12 12 12 13 13 13 14 14 14 15 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 29 31 23 27 49 20 21 21 26 34 34 29 30 30 29 17 16 12 19 33 19 33 33 13 18 20 18 20 20 12 19 19 22 25 25 23 24 24 22 35 36 35 36 36 22 37 38 37 38 38 9 21 21 13 28 28 39 40 41 40 41 41 26 42 43 42 43 43 14 15 15 32 44 45 44 45 45 3 4 46 4 46 46 30 47 48 47 48 48 100.5597 100.433 111.969 115.2532 107.7814 96.0862 121.1199 136.7355 124.3135 114.4784 118.6283 108.0699 121.4566 130.4538 105.8686 106.5839 111.3511 111.8693 114.5504 111.7165 88.3763 113.0932 115.3029 115.2387 116.717 112.1962 110.0313 114.411 84.6461 133.7245 135.3755 90.8747 115.5068 118.5084 125.829 122.431 122.554 115.015 114.7188 109.603 105.3445 109.9201 109.8021 107.1073 112.7567 102.8709 106.4293 111.673 112.052 110.5826 128.5271 115.6588 115.7989 124.3464 121.8706 113.779 111.426 111.4937 105.9905 109.1438 109.5507 109.1649 113.1295 104.0793 108.7752 108.2075 113.154 109.042 123.1812 128.6799 108.1258 113.0143 108.297 106.3667 110.1898 110.254 108.5548 112.2797 111.0403 108.6488 106.3015 109.0322 109.4856 108.1061 112.0475 111.7506 107.3702 109.834 107.6364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 29 29 29 24 24 31 31 31 28 28 28 23 23 23 18 18 18 27 27 27 19 19 19 49 49 49 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 34 34 34 19 19 34 34 29 30 16 16 30 30 16 16 16 29 29 29 29 17 17 14 5 5 5 12 12 12 33 33 33 6 6 13 13 18 18 12 12 25 25 12 12 22 22 21 21 21 24 24 24 21 21 21 23 23 23 10 10 10 13 13 13 14 14 14 44 44 44 45 45 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 30 30 24 24 24 29 29 28 28 28 31 31 31 18 18 18 23 23 23 19 19 19 27 27 27 32 32 32 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 16 16 29 29 29 29 30 30 30 30 30 30 17 29 29 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 32 32 22 37 38 14 15 26 42 43 3 4 46 12 19 33 22 35 36 13 18 20 39 40 41 30 47 48 5 19 33 5 19 33 7 19 7 19 22 25 22 25 6 18 20 6 18 20 10 28 10 28 17 17 1 15 1 15 32 44 45 32 44 45 16 1 14 15 6 13 20 6 13 20 6 13 20 7 12 7 12 7 12 23 24 23 24 8 9 8 9 5 35 36 5 35 36 1 37 38 1 37 38 2 42 43 2 42 43 11 47 48 11 47 48 11 47 -103.0831 136.4756 20.158 -177.9233 3.5567 69.4496 -173.3296 -57.192 -78.2892 40.567 161.0329 55.0104 153.6244 -72.9264 -40.0985 84.1028 -160.9659 55.7961 -75.5957 -170.9056 -64.2828 57.9355 176.6125 -173.8204 68.0611 -52.8372 114.8505 -1.0312 -117.9506 -42.0469 -157.9286 85.152 -177.2903 1.0296 -26.6387 151.6812 10.7782 -164.9514 -134.5216 49.7489 64.1911 -161.3097 -68.0763 -134.3509 0.1483 93.3817 -10.3575 170.3566 -171.1052 9.6088 0.2216 178.769 -179.0457 -0.2614 2.5828 -178.6329 -97.2631 140.3659 23.8517 80.922 -41.449 -157.9633 -0.0581 178.8915 0.1948 -0.1019 135.3484 1.5918 -112.4655 -111.2778 114.9656 0.9083 3.5963 -130.1603 115.7824 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478.32330639999986 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0.66526 0.67159 0.67399 0.67769 0.69035 0.69813 0.70283 0.71507 0.72502 0.73360 0.73962 0.74261 0.74719 0.75647 0.75943 0.76872 0.78024 0.78614 0.79056 0.79519 0.79989 0.80345 0.81082 0.81247 0.82173 0.82682 0.83144 0.83594 0.83640 0.84111 0.84287 0.84887 0.85143 0.85394 0.86453 0.86725 0.87178 0.87444 0.88367 0.89219 0.90182 0.90511 0.90569 0.91184 0.91405 0.92455 0.93358 0.93793 0.94314 0.95215 0.95407 0.95989 0.96853 0.97167 0.97288 0.97971 0.98296 0.98899 0.99606 1.00774 1.01311 1.01917 1.02313 1.03620 1.03771 1.04880 1.05365 1.07011 1.07188 1.07726 1.07961 1.09889 1.10618 1.10777 1.12257 1.13748 1.13946 1.14636 1.14671 1.16803 1.17373 1.18722 1.19590 1.21897 1.22263 1.23263 1.24401 1.25494 1.25913 1.26704 1.27729 1.28008 1.28533 1.29577 1.30127 1.32243 1.33191 1.34296 1.34995 1.35894 1.36661 1.37873 1.38122 1.40199 1.40807 1.41464 1.42808 1.43062 1.44079 1.45332 1.46390 1.46564 1.48408 1.48810 1.50993 1.51505 1.53118 1.53273 1.53946 1.54506 1.55413 1.55587 1.56937 1.57747 1.57912 1.58472 1.61366 1.62427 1.63667 1.64827 1.65529 1.66534 1.67404 1.68162 1.69179 1.72567 1.72995 1.73050 1.73836 1.74727 1.76206 1.77274 1.77454 1.78162 1.79297 1.80095 1.80685 1.81487 1.82321 1.82928 1.83835 1.84471 1.84901 1.85379 1.86064 1.86859 1.87251 1.88065 1.88334 1.88971 1.89259 1.90627 1.90809 1.90977 1.91716 1.92706 1.92764 1.93583 1.94182 1.94920 1.95396 1.95545 1.96503 1.96940 1.97593 1.98115 1.99398 2.00373 2.01109 2.01792 2.02828 2.03513 2.03786 2.04439 2.04602 2.04978 2.05804 2.06300 2.07033 2.07422 2.08573 2.09132 2.09816 2.10916 2.11724 2.12226 2.13279 2.13976 2.14551 2.14901 2.16318 2.16502 2.18497 2.19368 2.19800 2.21302 2.21590 2.22052 2.23514 2.25513 2.25703 2.26965 2.27101 2.27819 2.28268 2.29198 2.31515 2.32294 2.32524 2.33633 2.34430 2.35795 2.36009 2.37000 2.38169 2.38962 2.39235 2.39903 2.42517 2.42712 2.43295 2.44664 2.45945 2.46581 2.47610 2.50077 2.50610 2.51442 2.53313 2.54145 2.56144 2.58244 2.58700 2.58976 2.59407 2.60377 2.60773 2.61513 2.61888 2.62954 2.65051 2.65556 2.65753 2.66464 2.66521 2.68137 2.69933 2.70423 2.72456 2.72850 2.73478 2.74008 2.74432 2.75334 2.76313 2.77097 2.77214 2.78181 2.80152 2.80529 2.81666 2.82529 2.83439 2.84546 2.85330 2.85970 2.87694 2.87965 2.89335 2.90567 2.92300 2.93030 2.95066 2.95253 2.95808 2.97850 2.98543 3.00606 3.01348 3.01809 3.02311 3.03389 3.05714 3.09638 3.12193 3.12742 3.14272 3.18798 3.20306 3.25283 3.26756 3.27429 3.28885 3.30646 3.30871 3.31573 3.36522 3.37100 3.40556 3.41348 3.43839 3.44852 3.45342 3.45541 3.47957 3.50241 3.52435 3.54452 3.70488 3.88181 3.90039 3.90877 3.95073 4.03325 4.04181 4.11227 4.12631 4.14254 4.16195 4.19064 4.21106 4.25421 4.27876 4.30695 4.31943 4.33725 4.37323 4.41524 4.42602 4.45770 4.52417 4.55129 4.55551 4.62370 4.63358 4.70019 4.72588 4.84121 5.04803 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 41 42 43 44 45 46 47 48 49 S S F F O O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.174500 0.116704 -0.272270 -0.275462 -0.531652 -0.513144 -0.509239 -0.631621 -0.626600 -0.537743 -0.559948 -0.524658 -0.551237 -0.298165 -0.382418 -0.083344 -0.131107 0.349864 0.289450 0.599509 0.235690 -0.013220 0.025902 -0.379011 0.497433 0.602799 -0.094769 -0.441568 0.312556 -0.082041 0.324611 0.054601 0.131523 0.296805 0.130648 0.145911 0.172455 0.164224 0.125571 0.118834 0.134762 0.189672 0.180994 0.164273 0.162671 0.163639 0.117251 0.118826 0.337537 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6500 -15.0507 -2.6797 15.5153 -200.9443 -279.4600 -199.7564 -39.9334 -45.7860 -33.1071 25.7759 -52.7397 26.9638 -39.9334 -45.7860 -33.1071 -308.2378 -83.3882 -95.4111 75.8137 21.7456 -54.9513 -46.1683 36.7916 -3.0894 21.7355 -12208.4287 -5511.8616 -3034.3012 -1885.2772 -1695.0349 -1349.6349 212.9475 -1019.5431 299.3749 -3623.2629 -2905.5241 -1276.7869 -264.8539 -411.3382 -408.7842 0 -2433.0462076 3.47E-9 1.77E-6 19.1637613,-39.2107025,20.0469412,-29.6895112,-34.0407665,-24.6143482 C01 [X(C15H17F2N6O7S2)] -0.774047 -6.2644809 -0.733934 -0.000000177 -0.000000993 -0.000001756 -0.000000581 0.000004769 0.000003004 -0.000000591 0.000002704 0.000000591 0.000000201 0.000001824 0.000003043 0.000000467 -0.000001210 0.000000644 -0.000000233 0.000000318 -0.000000528 -0.000001148 0.000002425 -0.000002429 -0.000001123 0.000000194 -0.000005157 -0.000000866 -0.000000109 -0.000004498 -0.000000759 0.000003749 0.000000986 0.000000283 -0.000001563 -0.000000455 -0.000000398 -0.000000201 -0.000001962 -0.000000091 0.000001347 0.000001381 0.000000405 -0.000001165 0.000000735 0.000000876 -0.000003054 0.000000871 0.000001024 -0.000001976 0.000002092 0.000001270 -0.000003028 0.000002048 0.000000148 -0.000001093 -0.000000520 -0.000000123 0.000000600 -0.000000260 -0.000000650 0.000001152 -0.000001699 -0.000000311 -0.000000668 -0.000002528 0.000000072 -0.000001709 -0.000001615 0.000000571 -0.000002109 0.000000118 0.000000282 -0.000002414 -0.000002130 -0.000000943 -0.000000245 -0.000004224 -0.000000400 0.000002900 0.000001792 0.000000268 -0.000000492 0.000000705 -0.000000244 0.000003574 0.000003376 0.000000531 -0.000001772 0.000000049 0.000000075 0.000000121 0.000000242 -0.000000367 0.000003236 0.000002153 -0.000000097 -0.000000320 -0.000001025 0.000000386 -0.000002128 -0.000000884 0.000000203 0.000000782 0.000001939 0.000000922 -0.000003476 0.000000080 0.000000704 -0.000001912 0.000001011 -0.000000023 -0.000002696 -0.000003445 0.000000593 -0.000003502 -0.000001458 0.000000349 0.000000199 0.000001880 0.000000630 -0.000001705 0.000000859 0.000000213 -0.000000610 0.000000246 -0.000000312 0.000004409 0.000003963 0.000000188 0.000002615 0.000004181 -0.000000354 0.000001162 -0.000000179 0.000000128 0.000000591 0.000001361 -0.000000475 0.000003602 0.000002348 -0.000000500 0.000000704 -0.000001450 -0.000000239 -0.000000873 -0.000002183 0.000000212 -0.000001952 -0.000001314 478.32330639999986 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;3;4;12;13;14;15;16;17;5;6;7;8;9;10;11;1;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0F0F0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.92,.4064,-.2627;2.7511,-2.12,3.3874;1.1207,-.5205,2.0255;1.3503,-2.5284,1.1847;1.6654,-.4721,-1.4583;4.7147,1.3595,-.765;2.6688,2.4388,1.4429;.3521,4.1354,.0175;-1.6292,3.0504,.1869;4.9775,.1535,2.0579;-7.0864,-1.8057,.1637;1.6431,1.7338,-.5937;3.6362,-.4876,.3113;-4.1923,-2.0223,-.1259;-2.9837,-1.8346,-1.9227;-4.3137,-3.1818,-.8219;-3.59,-3.0524,-1.8822;2.3531,.7499,-1.3997;3.5164,.7934,-.3479;2.6015,1.8267,.4026;.2442,1.882,-.6897;-.397,.9179,-1.3886;.3168,-.3082,-1.9266;-1.8622,.9811,-1.6909;-.4018,3.143,-.097;4.2789,-.6847,1.5031;5.5098,.5393,-1.63;4.0643,-2.0777,2.0964;-3.3703,-1.1992,-.8208;-4.9083,-1.8082,1.1311;1.2723,-1.8359,2.363;-6.2031,-1.0246,.9533;2.6112,1.1185,-2.3996;2.9719,-1.1864,-.0041;.307,-.2951,-3.0277;-.2115,-1.2131,-1.6107;-2.1965,2.0033,-1.8437;-2.1316,.3576,-2.5449;5.8497,-.3672,-1.1202;4.9584,.2575,-2.5353;6.3719,1.1455,-1.91;4.9711,-2.364,2.6308;3.841,-2.8348,1.3436;-4.2418,-1.284,1.8207;-5.119,-2.7987,1.5376;.3928,-2.1641,2.9209;-6.6093,-.8294,1.9565;-5.9899,-.0534,.4858;-7.8652,-1.2668,-.0285; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478.32330639999986 AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;3;4;12;13;14;15;16;17;5;6;7;8;9;10;11;1;2;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0F0F0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.92,.4064,-.2627;2.7511,-2.12,3.3874;1.1207,-.5205,2.0255;1.3503,-2.5284,1.1847;1.6654,-.4721,-1.4583;4.7147,1.3595,-.765;2.6688,2.4388,1.4429;.3521,4.1354,.0175;-1.6292,3.0504,.1869;4.9775,.1535,2.0579;-7.0864,-1.8057,.1637;1.6431,1.7338,-.5937;3.6362,-.4876,.3113;-4.1923,-2.0223,-.126;-2.9837,-1.8346,-1.9227;-4.3137,-3.1818,-.8219;-3.59,-3.0524,-1.8822;2.3531,.7499,-1.3997;3.5164,.7934,-.3479;2.6015,1.8267,.4026;.2442,1.882,-.6897;-.397,.9179,-1.3886;.3168,-.3082,-1.9266;-1.8622,.9811,-1.6909;-.4018,3.143,-.097;4.2789,-.6847,1.5031;5.5098,.5393,-1.63;4.0643,-2.0777,2.0964;-3.3703,-1.1992,-.8208;-4.9083,-1.8082,1.1311;1.2723,-1.8359,2.363;-6.2031,-1.0246,.9533;2.6112,1.1185,-2.3996;2.9719,-1.1864,-.0041;.307,-.2951,-3.0277;-.2115,-1.2131,-1.6107;-2.1965,2.0033,-1.8437;-2.1316,.3576,-2.5449;5.8497,-.3672,-1.1202;4.9584,.2575,-2.5353;6.3719,1.1455,-1.91;4.9711,-2.364,2.6308;3.841,-2.8348,1.3436;-4.2418,-1.284,1.8207;-5.119,-2.7987,1.5376;.3928,-2.1641,2.9209;-6.6093,-.8294,1.9565;-5.9899,-.0534,.4858;-7.8652,-1.2668,-.0285; NEW-compound opt 6-31G** 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 18 18 19 21 21 22 22 23 23 24 24 26 27 27 27 28 28 30 30 30 31 32 32 24 29 28 31 31 31 18 23 19 27 20 25 25 26 32 49 18 20 21 19 26 34 16 29 30 17 29 17 19 33 20 22 25 23 24 35 36 37 38 28 39 40 41 42 43 32 44 45 46 47 48 1.8679 1.7585 1.842 1.8212 1.3664 1.3689 1.4034 1.437 1.3894 1.4328 1.2089 1.2515 1.2632 1.224 1.419 0.9664 1.4567 1.3855 1.41 1.4457 1.3683 1.0144 1.3577 1.355 1.4625 1.361 1.3294 1.2902 1.5689 1.0965 1.5709 1.3524 1.5358 1.5172 1.4974 1.1013 1.0944 1.0863 1.0912 1.5293 1.0941 1.0968 1.0905 1.0908 1.0908 1.5239 1.0929 1.0912 1.092 1.0998 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 24 28 18 19 32 18 18 20 19 19 26 16 16 29 17 14 15 5 5 5 12 12 19 6 6 6 13 13 18 7 7 12 12 12 22 21 21 23 5 5 5 22 22 35 1 1 1 22 22 37 8 8 9 10 10 13 6 6 6 39 39 40 2 2 2 26 26 42 1 1 14 14 14 14 32 32 44 2 2 2 3 3 4 11 11 11 30 30 47 1 2 5 6 11 12 12 12 13 13 13 14 14 14 15 16 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 29 31 23 27 49 20 21 21 26 34 34 29 30 30 29 17 16 12 19 33 19 33 33 13 18 20 18 20 20 12 19 19 22 25 25 23 24 24 22 35 36 35 36 36 22 37 38 37 38 38 9 21 21 13 28 28 39 40 41 40 41 41 26 42 43 42 43 43 14 15 15 32 44 45 44 45 45 3 4 46 4 46 46 30 47 48 47 48 48 100.5597 100.433 111.969 115.2532 107.7814 96.0862 121.1199 136.7355 124.3135 114.4784 118.6283 108.0699 121.4566 130.4538 105.8686 106.5839 111.3511 111.8693 114.5504 111.7165 88.3763 113.0932 115.3029 115.2387 116.717 112.1962 110.0313 114.411 84.6461 133.7245 135.3755 90.8747 115.5068 118.5084 125.829 122.431 122.554 115.015 114.7188 109.603 105.3445 109.9201 109.8021 107.1073 112.7567 102.8709 106.4293 111.673 112.052 110.5826 128.5271 115.6588 115.7989 124.3464 121.8706 113.779 111.426 111.4937 105.9905 109.1438 109.5507 109.1649 113.1295 104.0793 108.7752 108.2075 113.154 109.042 123.1812 128.6799 108.1258 113.0143 108.297 106.3667 110.1898 110.254 108.5548 112.2797 111.0403 108.6488 106.3015 109.0322 109.4856 108.1061 112.0475 111.7506 107.3702 109.834 107.6364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 29 29 29 24 24 31 31 31 28 28 28 23 23 23 18 18 18 27 27 27 19 19 19 49 49 49 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 34 34 34 19 19 34 34 29 30 16 16 30 30 16 16 16 29 29 29 29 17 17 14 5 5 5 12 12 12 33 33 33 6 6 13 13 18 18 12 12 25 25 12 12 22 22 21 21 21 24 24 24 21 21 21 23 23 23 10 10 10 13 13 13 14 14 14 44 44 44 45 45 45 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 24 24 24 29 29 28 28 28 31 31 31 18 18 18 23 23 23 19 19 19 27 27 27 32 32 32 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 16 16 29 29 29 29 30 30 30 30 30 30 17 29 29 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 22 37 38 14 15 26 42 43 3 4 46 12 19 33 22 35 36 13 18 20 39 40 41 30 47 48 5 19 33 5 19 33 7 19 7 19 22 25 22 25 6 18 20 6 18 20 10 28 10 28 17 17 1 15 1 15 32 44 45 32 44 45 16 1 14 15 6 13 20 6 13 20 6 13 20 7 12 7 12 7 12 23 24 23 24 8 9 8 9 5 35 36 5 35 36 1 37 38 1 37 38 2 42 43 2 42 43 11 47 48 11 47 48 11 47 48 -103.0831 136.4756 20.158 -177.9233 3.5567 69.4496 -173.3296 -57.192 -78.2892 40.567 161.0329 55.0104 153.6244 -72.9264 -40.0985 84.1028 -160.9659 55.7961 -75.5957 -170.9056 -64.2828 57.9355 176.6125 -173.8204 68.0611 -52.8372 114.8505 -1.0312 -117.9506 -42.0469 -157.9286 85.152 -177.2903 1.0296 -26.6387 151.6812 10.7782 -164.9514 -134.5216 49.7489 64.1911 -161.3097 -68.0763 -134.3509 0.1483 93.3817 -10.3575 170.3566 -171.1052 9.6088 0.2216 178.769 -179.0457 -0.2614 2.5828 -178.6329 -97.2631 140.3659 23.8517 80.922 -41.449 -157.9633 -0.0581 178.8915 0.1948 -0.1019 135.3484 1.5918 -112.4655 -111.2778 114.9656 0.9083 3.5963 -130.1603 115.7824 -65.9743 115.7542 67.7275 -110.544 177.3168 -0.9547 5.3832 -174.5339 -179.2461 0.8368 23.3486 -157.9463 -151.8965 26.8086 9.4784 -114.5548 127.8623 -170.5987 65.368 -52.2148 -81.453 33.8012 158.4916 98.6242 -146.1216 -21.4312 82.4591 -32.3106 -153.2554 -98.2351 146.9953 26.0504 64.574 -174.3563 -57.5934 -174.1191 -53.0494 63.7135 -54.3121 66.7576 -176.4795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00186 0.00283 0.00306 0.00319 0.00349 0.00384 0.00458 0.00524 0.00602 0.00675 0.00702 0.00740 0.00797 0.00953 0.01063 0.01171 0.01529 0.01681 0.01762 0.01896 0.02526 0.02933 0.03236 0.03649 0.04237 0.04240 0.04610 0.04636 0.04803 0.05074 0.05217 0.05301 0.05543 0.05908 0.06203 0.06264 0.06360 0.06707 0.06939 0.07039 0.07287 0.08203 0.08344 0.08674 0.08696 0.08920 0.09139 0.09600 0.10273 0.10324 0.10882 0.10905 0.11474 0.11544 0.11858 0.12476 0.12976 0.13062 0.13085 0.13286 0.13469 0.15422 0.15538 0.15844 0.16359 0.16531 0.16703 0.16892 0.17509 0.17844 0.17995 0.18412 0.18531 0.18782 0.19136 0.19339 0.20215 0.20377 0.20944 0.20988 0.21558 0.21890 0.22021 0.22399 0.22548 0.23066 0.23311 0.23924 0.24085 0.24137 0.24621 0.25844 0.27542 0.28663 0.28923 0.30354 0.30803 0.31418 0.31555 0.31842 0.32031 0.32394 0.32452 0.32531 0.32694 0.33109 0.33236 0.33663 0.34211 0.34262 0.34350 0.34400 0.34509 0.34733 0.34844 0.35075 0.35131 0.35187 0.35882 0.36267 0.36924 0.37497 0.38434 0.39306 0.41301 0.43121 0.43615 0.43658 0.45014 0.45797 0.46810 0.52600 0.52609 0.56306 0.58187 0.60430 0.62156 0.76069 0.82539 0.86243 Angle between quadratic step and forces= 73.72 degrees. 1 2 0.00001402 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.52991 3.32310 3.48085 3.44161 2.58218 2.58676 2.65204 2.71558 2.62554 2.70768 2.28457 2.36500 2.38719 2.31307 2.68157 1.82617 2.75269 2.61818 2.66461 2.73193 2.58579 1.91698 2.56573 2.56049 2.76369 2.57187 2.51225 2.43813 2.96481 2.07204 2.96863 2.55573 2.90228 2.86715 2.82966 2.08114 2.06806 2.05274 2.06200 2.88990 2.06759 2.07266 2.06071 2.06127 2.06124 2.87979 2.06531 2.06203 2.06367 2.07826 2.07629 1.75510 1.75289 1.95423 2.01155 1.88114 1.67702 2.11394 2.38648 2.16968 1.99803 2.07045 1.88618 2.11982 2.27685 1.84776 1.86024 1.94344 1.95249 1.99928 1.94982 1.54246 1.97385 2.01242 2.01130 2.03710 1.95819 1.92041 1.99685 1.47735 2.33393 2.36275 1.58606 2.01597 2.06836 2.19613 2.13682 2.13897 2.00739 2.00222 1.91293 1.83861 1.91847 1.91641 1.86938 1.96798 1.79544 1.85754 1.94906 1.95568 1.93003 2.24322 2.01863 2.02107 2.17025 2.12704 1.98582 1.94475 1.94593 1.84988 1.90492 1.91202 1.90529 1.97448 1.81653 1.89849 1.88858 1.97491 1.90314 2.14992 2.24589 1.88715 1.97247 1.89014 1.85645 1.92317 1.92430 1.89464 1.95965 1.93802 1.89628 1.85531 1.90297 1.91089 1.88681 1.95560 1.95042 1.87396 1.91697 1.87861 -1.79914 2.38195 0.35182 -3.10535 0.06208 1.21212 -3.02517 -0.99819 -1.36640 0.70803 2.81055 0.96011 2.68125 -1.27281 -0.69985 1.46787 -2.80938 0.97383 -1.31939 -2.98287 -1.12195 1.01116 3.08247 -3.03374 1.18789 -0.92218 2.00452 -0.01800 -2.05863 -0.73386 -2.75637 1.48618 -3.09430 0.01797 -0.46493 2.64734 0.18811 -2.87894 -2.34784 0.86828 1.12035 -2.81539 -1.18815 -2.34487 0.00259 1.62982 -0.18077 2.97328 -2.98635 0.16771 0.00387 3.12011 -3.12494 -0.00456 0.04508 -3.11773 -1.69756 2.44985 0.41629 1.41235 -0.72342 -2.75698 -0.00101 3.12225 0.00340 -0.00178 2.36228 0.02778 -1.96289 -1.94216 2.00653 0.01585 0.06277 -2.27173 2.02078 -1.15147 2.02029 1.18207 -1.92936 3.09476 -0.01666 0.09395 -3.04619 -3.12843 0.01461 0.40751 -2.75668 -2.65109 0.46790 0.16543 -1.99936 2.23162 -2.97751 1.14089 -0.91132 -1.42162 0.58994 2.76620 1.72132 -2.55030 -0.37404 1.43918 -0.56393 -2.67481 -1.71453 2.56555 0.45467 1.12703 -3.04309 -1.00519 -3.03895 -0.92589 1.11201 -0.94793 1.16514 -3.08015 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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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1.094123 4.057088 9.262310 11.085076 5.936460 12.247509 3.785690 3.193484 5.862166 6.139498 8.419218 8.139717 0.000000 8.201036 6.752999 6.011180 5.883769 3.540635 2.099436 5.082008 6.540115 7.655577 4.594432 12.514771 4.115898 3.225901 9.733341 8.235894 10.036775 9.190052 2.884429 2.674213 4.080259 5.316887 5.516428 4.715451 6.910636 6.557697 4.202204 1.096803 5.263631 8.627287 10.726723 6.477892 11.764125 2.503806 3.526811 4.709942 5.453936 7.397223 7.090690 1.785262 0.000000 9.465716 7.199719 6.770436 6.949220 4.997157 2.025598 5.160230 6.992342 8.487863 4.321231 13.933267 4.943697 3.883945 11.172278 9.818799 11.579790 10.810266 4.070381 3.273845 4.475269 6.291306 6.792716 6.227197 8.238609 7.291090 4.402255 1.090483 5.636123 10.079457 12.050573 7.290620 13.078209 3.792500 4.542068 6.333051 6.999519 8.611485 8.563442 1.784598 1.782533 0.000000 8.849699 2.358018 4.311609 3.902382 5.588161 5.045959 5.456998 8.390828 8.879873 2.581808 12.319982 6.185856 3.268484 9.575169 9.181189 9.939724 9.702214 5.726716 4.578036 5.304886 7.169234 7.466114 6.830730 8.749881 8.163074 2.137964 5.184015 1.090779 9.102198 10.008026 3.745860 11.378574 6.557552 3.510879 7.619288 6.795149 9.511527 9.200186 4.339272 5.793242 5.907474 0.000000 7.667901 2.424047 3.636015 2.514512 4.262116 4.775089 5.403247 7.906579 8.117654 3.275895 11.038983 5.427318 2.572324 8.206869 7.631883 8.444455 8.103808 4.752804 4.016290 4.914385 6.270506 6.285518 5.431163 7.502997 7.470641 2.200048 4.797031 1.090763 7.704728 8.811873 2.938525 10.213412 5.581375 2.299727 6.168257 5.270667 8.367619 7.809177 4.024176 5.084962 5.730117 1.776491 0.000000 2.990785 7.214883 5.420503 5.764064 6.804876 9.689852 7.858634 7.329710 5.318012 9.333689 3.333062 7.040509 8.060796 2.082522 3.987288 3.254239 4.154872 7.615748 8.319150 7.649711 6.037333 5.470903 5.981181 4.808784 6.166141 8.547675 10.503580 8.348537 2.782757 1.092912 5.568181 2.160192 8.399176 7.441557 6.721341 5.293644 5.330757 5.119212 10.551160 10.295395 11.509623 9.311322 8.244056 0.000000 4.283625 8.113034 6.660538 6.484540 7.772837 10.922222 9.385652 8.962443 6.943692 10.532095 2.596974 8.415038 9.137816 2.056425 4.178790 2.522383 3.754562 8.777920 9.540911 9.071319 7.458799 6.683844 6.910189 5.942833 7.760681 9.632820 11.582194 9.228525 3.343356 1.091180 6.515947 2.159704 9.518507 8.392799 7.520084 6.042316 6.559984 5.962735 11.545033 11.290867 12.628694 10.158476 8.962171 1.773163 0.000000 5.264685 2.404447 2.008213 2.015841 4.864103 6.684359 5.343359 6.936446 6.225234 5.209152 7.979246 5.395294 4.487848 5.506871 5.913478 6.098773 6.302393 5.567865 5.402685 5.210241 5.424853 5.356689 5.191111 6.020410 6.156628 4.393261 7.362246 3.763973 5.393680 5.606341 1.092049 6.976814 6.633533 4.020324 6.235884 4.669507 6.839049 6.527336 7.024007 7.515277 8.369054 4.591863 3.850707 4.844013 5.718038 0.000000 4.479132 9.556653 7.736493 8.175353 8.958761 11.850358 9.850249 8.767536 6.556309 11.628799 2.096365 9.009770 10.382408 3.406100 5.403963 4.303807 5.365902 9.699574 10.510626 9.711227 7.830968 7.268842 7.957384 6.254336 7.650489 10.898577 12.712517 10.747254 4.282587 2.128970 7.956002 1.099767 10.382059 9.786213 8.541828 7.335098 6.475993 6.459246 12.841521 12.456705 13.687999 11.701052 10.658571 2.414517 2.504897 7.193044 0.000000 3.193102 9.439044 7.290441 7.777686 7.909439 10.869691 9.060923 7.614891 5.360836 11.081428 2.091972 7.913469 9.637538 2.735393 4.243837 3.782365 4.512259 8.591020 9.580307 8.795120 6.632616 5.978137 6.757111 4.779806 6.464054 10.338392 11.707735 10.381707 3.143557 2.160032 7.709837 1.098723 9.147571 9.046414 7.214855 6.255413 4.903724 4.923509 11.952118 11.361769 12.648788 11.405438 10.252738 2.520328 3.066183 7.150061 1.774507 0.000000 5.225868 11.184926 9.247888 9.380242 9.670027 12.872257 11.263292 9.834138 7.587638 13.088352 0.966367 9.986600 11.532846 3.751126 5.266803 4.112161 4.990199 10.505266 11.570998 10.922807 8.724372 7.899242 8.453800 6.622204 8.669146 12.254169 13.591091 12.144416 4.564668 3.222000 9.462451 1.945521 11.003068 10.837446 8.759272 7.815756 6.791386 6.468863 13.787645 13.154986 14.562113 13.154737 11.890187 4.068012 3.512976 8.814661 2.389334 2.292058 0.000000 0.1919379 0.0745255 0.0648026 1 -2433.04620759 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.70D-14 1.00D-09 XBig12= 2.46D+02 4.89D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.70D-14 1.00D-09 XBig12= 5.48D+01 1.35D+00. 147 vectors produced by pass 2 Test12= 5.70D-14 1.00D-09 XBig12= 5.90D-01 9.00D-02. 147 vectors produced by pass 3 Test12= 5.70D-14 1.00D-09 XBig12= 4.16D-03 7.38D-03. 147 vectors produced by pass 4 Test12= 5.70D-14 1.00D-09 XBig12= 1.34D-05 3.98D-04. 130 vectors produced by pass 5 Test12= 5.70D-14 1.00D-09 XBig12= 1.79D-08 9.41D-06. 43 vectors produced by pass 6 Test12= 5.70D-14 1.00D-09 XBig12= 1.99D-11 3.04D-07. 3 vectors produced by pass 7 Test12= 5.70D-14 1.00D-09 XBig12= 2.08D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 911 with 150 vectors. Isotropic polarizability for W= 0.000000 330.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT61275.300S 2021-10-13T15:17:15.000 -19.17246 -19.15282 -19.13943 -19.12979 -19.07074 -19.06749 -14.43790 -14.40609 -14.39614 -14.37825 -14.37252 -14.36100 -10.37967 -10.30711 -10.30165 -10.29919 -10.29045 -10.28497 -10.25955 -10.25042 -10.24625 -10.24509 -10.23616 -10.23303 -10.22573 -10.22416 -10.20444 -7.96572 -7.96307 -5.93119 -5.92826 -5.92665 -5.92433 -5.92073 -5.91739 -1.26418 -1.20483 -1.13689 -1.08667 -1.06162 -1.04550 -1.04199 -1.02634 -1.00323 -0.96601 -0.95280 -0.93074 -0.91544 -0.89969 -0.83820 -0.82045 -0.79318 -0.77743 -0.74933 -0.73231 -0.71313 -0.70404 -0.67262 -0.66751 -0.66035 -0.64388 -0.63266 -0.60259 -0.59551 -0.57978 -0.56812 -0.56371 -0.55449 -0.53670 -0.53237 -0.52469 -0.52212 -0.51444 -0.50731 -0.50163 -0.49870 -0.49037 -0.47337 -0.46530 -0.45856 -0.45476 -0.44879 -0.44391 -0.44097 -0.43660 -0.43159 -0.42620 -0.42105 -0.42006 -0.41793 -0.41748 -0.41548 -0.41206 -0.40907 -0.40425 -0.40054 -0.38959 -0.38027 -0.37639 -0.36959 -0.36260 -0.35547 -0.35233 -0.34382 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1.67404 1.68162 1.69179 1.72567 1.72995 1.73050 1.73836 1.74727 1.76206 1.77274 1.77454 1.78162 1.79297 1.80095 1.80685 1.81487 1.82321 1.82928 1.83835 1.84471 1.84901 1.85379 1.86064 1.86859 1.87251 1.88065 1.88334 1.88971 1.89259 1.90627 1.90809 1.90977 1.91716 1.92706 1.92764 1.93583 1.94182 1.94920 1.95396 1.95545 1.96503 1.96940 1.97593 1.98115 1.99398 2.00373 2.01109 2.01792 2.02828 2.03513 2.03786 2.04439 2.04602 2.04978 2.05804 2.06300 2.07033 2.07422 2.08573 2.09132 2.09816 2.10916 2.11724 2.12226 2.13279 2.13976 2.14551 2.14901 2.16318 2.16502 2.18497 2.19368 2.19800 2.21302 2.21590 2.22052 2.23514 2.25513 2.25703 2.26965 2.27101 2.27819 2.28268 2.29198 2.31515 2.32294 2.32524 2.33633 2.34430 2.35795 2.36009 2.37000 2.38169 2.38962 2.39235 2.39903 2.42517 2.42712 2.43295 2.44664 2.45945 2.46581 2.47610 2.50077 2.50610 2.51442 2.53313 2.54145 2.56144 2.58244 2.58700 2.58976 2.59407 2.60377 2.60773 2.61513 2.61888 2.62954 2.65051 2.65556 2.65753 2.66464 2.66521 2.68137 2.69933 2.70423 2.72456 2.72850 2.73478 2.74008 2.74432 2.75334 2.76313 2.77097 2.77214 2.78181 2.80152 2.80529 2.81666 2.82529 2.83439 2.84546 2.85330 2.85970 2.87694 2.87965 2.89335 2.90567 2.92300 2.93030 2.95066 2.95253 2.95808 2.97850 2.98543 3.00606 3.01348 3.01809 3.02311 3.03389 3.05714 3.09638 3.12193 3.12742 3.14272 3.18798 3.20306 3.25283 3.26756 3.27429 3.28885 3.30646 3.30871 3.31573 3.36522 3.37100 3.40556 3.41348 3.43839 3.44852 3.45342 3.45541 3.47957 3.50241 3.52435 3.54452 3.70488 3.88181 3.90039 3.90877 3.95073 4.03325 4.04181 4.11227 4.12631 4.14254 4.16195 4.19064 4.21106 4.25421 4.27876 4.30695 4.31943 4.33725 4.37323 4.41524 4.42602 4.45770 4.52417 4.55129 4.55551 4.62370 4.63358 4.70019 4.72588 4.84121 5.04803 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 41 42 43 44 45 46 47 48 49 S S F F O O O O O O O N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.174500 0.116704 -0.272270 -0.275462 -0.531652 -0.513144 -0.509238 -0.631622 -0.626599 -0.537743 -0.559947 -0.524659 -0.551237 -0.298165 -0.382418 -0.083343 -0.131108 0.349864 0.289449 0.599509 0.235690 -0.013220 0.025902 -0.379011 0.497433 0.602799 -0.094769 -0.441568 0.312557 -0.082041 0.324612 0.054602 0.131523 0.296805 0.130648 0.145911 0.172455 0.164224 0.125571 0.118834 0.134762 0.189672 0.180994 0.164273 0.162671 0.163639 0.117251 0.118826 0.337537 -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 21 22 23 24 25 26 27 28 29 30 31 32 S S F F O O O O O O O N N N N N N C C C C C C C C C C C C C C C 0.174500 0.116704 -0.272270 -0.275462 -0.531652 -0.513144 -0.509238 -0.631622 -0.626599 -0.537743 -0.222410 -0.524659 -0.254432 -0.298165 -0.382418 -0.083343 -0.131108 0.481387 0.289449 0.599509 0.235690 -0.013220 0.302461 -0.042332 0.497433 0.602799 0.284398 -0.070901 0.312557 0.244903 0.488251 0.290679 -1.00000 372.212 53.046 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