Gaussian 16 GINC-C0152 OSASU81 Checkingoptimization ES64L-G16RevC.02 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 56 56 96 96 936 (5D, 7F) def2TZVP 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] C1[X(C14H32N4O6)] RM06L def2TZVP FOpt #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 320.1729999999999 0 1 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;38;39;40;50;2;6;15;35;10;30;46;51;52;54;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;53;55;56/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0C0O0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3568,-2.7063,-.2102;3.5849,-2.5755,-1.3072;4.4283,-1.9867,-2.2143;5.6507,-1.7911,-1.6158;4.1008,-1.7427,-3.2155;5.6074,-2.2506,-.3267;6.5471,-1.3481,-2.0285;3.9743,-3.1396,.7067;1.7606,-.3868,-.1239;1.4966,.4866,.2188;1.5442,1.402,-.8567;1.0604,2.7493,-.3978;2.5732,1.5402,-1.2081;.9719,1.0364,-1.7176;-.4453,2.9484,-.3702;1.4075,2.9426,.6173;1.4402,3.5344,-1.0481;-.7124,4.2792,.2501;-1.1272,1.893,.437;-.9984,2.9503,-1.7557;-.3363,4.2718,1.2688;-1.7842,4.4536,.2475;-.2069,5.0447,-.3316;-2.1854,2.1372,.4868;-.6937,1.8837,1.4328;-.9907,.9294,-.044;-.8227,1.9844,-2.2178;-.51,3.7368,-2.3238;-2.0665,3.1371,-1.6968;.0164,-3.0592,-1.1235;-.6495,-2.0252,-.4333;-2.0552,-2.4786,-.1148;-.6945,-1.1046,-1.0388;-.1043,-1.7716,.4841;-2.8768,-1.4168,.4648;-2.0195,-3.3648,.5395;-2.534,-2.7954,-1.0453;-4.2813,-1.8316,.4688;-2.4219,-1.0382,1.7947;-5.2403,-.7995,.9989;-4.5487,-2.0757,-.5627;-4.4227,-2.7499,1.0609;-2.5684,-1.8415,2.5323;-1.3631,-.7895,1.7769;-2.9559,-.1555,2.1435;-5.1101,.4051,.2522;-6.2535,-1.2057,.9094;-5.0684,-.6096,2.0639;-5.7612,1.0314,.5857;3.7467,.799,1.851;3.2634,.1513,2.6825;4.2535,1.4842,1.0647;-2.9345,-.2389,-1.0444;-3.1622,.2064,-1.8916;-4.0561,.5188,-1.7029;2.6292,-2.8429,-1.43; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1852148/Gau-446626.inp" -scrdir="/tmp/slurmtmp.1852148/" nprocshared=28 mem=110GB chk=run.chk #p opt freq scrf=(smd,solvent=ethanol) def2tzvp m06l scf=xqc 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 12 16 16 1 16 1 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 0 0 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) 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 R52 R53 R54 R55 R56 R57 R58 1 1 1 2 2 3 3 4 4 9 9 10 10 11 11 11 12 12 12 13 15 15 15 18 18 18 19 19 19 20 20 20 26 30 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 50 53 54 2 6 8 3 56 4 5 6 7 10 34 11 50 12 13 14 15 16 17 52 18 19 20 21 22 23 24 25 26 27 28 29 33 31 56 32 33 34 35 36 37 38 39 53 40 41 42 43 44 45 46 47 48 49 51 52 54 55 1.3477 1.3362 1.0839 1.3714 1.0 1.375 1.0813 1.3692 1.0817 0.9747 2.4011 1.4132 2.7972 1.5033 1.096 1.0965 1.5191 1.0901 1.0879 2.8271 1.4923 1.4935 1.4918 1.086 1.0859 1.0862 1.0871 1.0862 1.0856 1.0851 1.0862 1.0859 2.2835 1.4103 2.6396 1.5109 1.1028 1.0969 1.4623 1.1021 1.0934 1.4646 1.4556 1.9154 1.5053 1.0932 1.1017 1.1004 1.0877 1.0891 1.4233 1.0953 1.0954 0.963 1.1595 1.1596 0.9838 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 9 11 10 10 10 12 12 13 11 11 11 15 15 16 11 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 31 30 30 30 32 32 33 31 31 31 35 35 36 26 9 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 10 10 13 35 53 2 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 31 31 31 31 31 32 32 32 32 32 32 33 34 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 50 50 52 53 54 56 6 8 8 3 56 56 4 5 5 6 7 7 4 34 11 50 50 12 13 14 13 14 14 15 16 17 16 17 17 52 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 56 32 33 34 33 34 34 35 36 37 36 37 37 31 31 38 39 53 39 53 53 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 51 52 50 54 55 30 115.5887 121.6878 122.7164 103.1722 128.4139 128.4139 108.6583 121.5361 129.8041 109.5053 128.9701 121.5237 103.074 102.5609 107.6793 95.0161 110.1624 109.7145 110.9332 111.345 106.6826 111.7448 106.2822 116.2365 109.9224 110.6082 105.9886 105.2041 108.5085 107.3235 107.5706 111.698 110.5343 108.8929 108.5764 109.4868 108.7792 108.5939 108.8168 110.195 110.2383 110.1731 108.0857 108.6239 109.2957 110.3879 110.0004 110.3953 109.5337 108.6608 108.3293 110.4296 109.5991 110.2495 117.6527 108.8118 111.2637 110.1309 109.165 110.8181 106.6451 112.8547 109.6493 108.3601 111.5132 107.5589 106.6426 120.6471 107.9098 109.5259 112.0481 98.6921 111.771 98.4798 124.7068 114.6882 107.171 111.1373 109.241 107.4926 106.8343 112.3957 110.4097 110.4971 107.9132 108.1581 107.2862 109.7136 107.8313 111.179 110.8335 110.4306 106.7918 107.8664 91.1918 91.2549 107.2797 164.5501 101.0912 162.4964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 A103 A104 19 51 19 51 26 50 26 50 33 52 33 52 10 10 10 10 -1 -1 -2 -2 179.6888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.4467 179.5758 178.0459 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 6 6 8 8 2 8 1 1 56 56 1 3 2 2 5 5 3 7 34 34 10 9 9 9 50 50 50 9 9 11 11 10 10 10 13 13 13 14 14 14 10 12 14 11 11 11 16 16 16 17 17 17 11 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 15 24 25 56 56 56 31 30 30 30 33 33 33 34 34 34 30 32 34 30 32 33 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 53 53 53 32 32 32 38 38 38 53 53 53 32 38 39 35 35 35 41 41 41 42 42 42 38 47 48 10 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 40 40 40 50 53 2 2 2 2 6 6 3 3 3 3 56 56 4 4 4 4 6 6 10 10 34 11 11 11 11 11 11 50 50 50 50 12 12 12 12 12 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 52 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 33 33 33 31 31 31 56 32 32 32 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 53 53 53 40 40 40 40 40 40 40 40 40 46 46 46 52 54 3 56 3 56 4 4 4 5 4 5 30 30 6 7 6 7 1 1 11 50 31 12 13 14 12 13 14 51 52 51 52 15 16 17 15 16 17 15 16 17 52 52 52 18 19 20 18 19 20 18 19 20 50 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 31 31 31 32 33 34 2 35 36 37 35 36 37 35 36 37 26 26 26 9 9 9 38 39 53 38 39 53 38 39 53 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 54 54 54 46 47 48 46 47 48 46 47 48 49 49 49 13 55 0.4103 -179.5897 179.471 -0.529 -0.3624 -179.4123 -0.278 -179.8692 179.722 0.1308 57.0625 -122.9375 0.0798 -179.58 179.6261 -0.0337 0.1571 179.8469 -124.4787 122.4962 108.8343 176.4207 -65.9618 52.1879 -81.1756 36.4419 154.5915 -82.0763 99.8778 167.0085 -11.0375 -82.417 37.9316 157.735 157.3453 -82.3061 37.4973 41.5829 161.9314 -78.2652 -37.1095 82.3415 -158.2887 173.8676 54.4254 -67.7445 51.4295 -68.0127 169.8174 -63.4093 177.1484 54.9786 29.8497 -61.9586 178.1011 58.1653 59.2571 -60.6832 179.381 178.3995 58.4592 -61.4766 175.3341 55.5464 -64.9596 56.676 -63.1117 176.3824 -61.8965 178.3157 57.8098 62.8909 -57.8222 -177.6054 -179.3364 59.9505 -59.8327 -60.5674 178.7194 58.9362 149.3535 -91.9109 30.039 -168.0542 71.6331 -46.4022 21.7379 -173.3423 61.694 -54.341 -51.7412 -176.7048 67.2602 65.4254 -59.5383 -175.5733 -157.8623 82.0337 -37.7428 78.7931 -160.7556 -42.0534 167.5222 -67.8527 65.2538 -68.5343 56.0908 -170.8027 48.0568 172.6819 -54.2116 -177.9161 -56.4724 59.9153 57.2979 178.7416 -64.8707 -75.5011 45.9426 162.3303 -67.1715 53.3779 171.905 56.1991 176.7485 -64.7244 174.2184 -65.2323 53.2949 83.8159 -27.5699 -151.5856 56.6847 177.4898 -65.7609 -63.6202 57.1849 173.9342 -179.1902 -58.3851 58.3642 177.4499 58.4775 -59.6611 -4.6349 64.4891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 1056 A 936 A 1480 1056 2265.9596254236 56 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 163 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00040 0.00078 0.00127 0.00164 0.00221 0.00332 0.00392 0.00427 0.00475 0.00496 0.00553 0.00608 0.00647 0.00736 0.00783 0.00876 0.00987 0.01059 0.01138 0.01385 0.01450 0.01627 0.01842 0.02128 0.02274 0.02339 0.02473 0.02622 0.03112 0.03399 0.03548 0.03712 0.03779 0.04038 0.04275 0.04497 0.04745 0.04812 0.04945 0.04994 0.05073 0.05177 0.05235 0.05296 0.05369 0.05409 0.05432 0.05664 0.05832 0.05957 0.05988 0.06010 0.06023 0.06061 0.06096 0.06286 0.06454 0.06569 0.06847 0.07643 0.07789 0.08053 0.08771 0.08847 0.09000 0.09408 0.10057 0.10290 0.10515 0.11239 0.11490 0.11846 0.12033 0.12572 0.12637 0.13523 0.13794 0.13975 0.14515 0.14951 0.15264 0.15470 0.15776 0.15928 0.15951 0.15977 0.16010 0.16036 0.16080 0.16134 0.16176 0.16237 0.16422 0.16486 0.16703 0.17433 0.17895 0.19030 0.19637 0.21862 0.22582 0.23671 0.24264 0.25694 0.27752 0.28348 0.29295 0.30203 0.31130 0.32445 0.33190 0.33339 0.33484 0.33527 0.33644 0.33685 0.33716 0.33749 0.34202 0.34247 0.34435 0.34467 0.34490 0.34655 0.34935 0.35012 0.35105 0.35228 0.35269 0.35286 0.35293 0.35301 0.35361 0.35492 0.35681 0.35767 0.35885 0.35931 0.36170 0.36797 0.37004 0.38225 0.38536 0.39493 0.39603 0.41718 0.42580 0.43813 0.44867 0.46273 0.49762 0.51113 0.53744 0.54333 0.54902 0.56335 0.58747 0.60090 1.24561 1.28165 1.70713 -5.27196628e-08 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 R52 R53 R54 R55 R56 R57 R58 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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 2.55039 2.50237 2.04163 2.58256 2.08271 2.58802 2.03684 2.59095 2.04025 1.82906 4.18809 2.67946 5.41419 2.83911 2.07078 2.07003 2.86831 2.05896 2.05577 8.04206 2.81994 2.82211 2.82002 2.05220 2.05246 2.05263 2.05379 2.05267 2.05342 2.05140 2.05271 2.05188 5.47718 2.59370 2.79765 2.89009 2.09703 2.10615 2.77317 2.08496 2.06623 2.76569 2.75133 3.64876 2.84531 2.06583 2.08271 2.08110 2.05704 2.06096 2.69117 2.06964 2.07043 1.81982 2.19148 2.19006 1.85961 1.82597 1.96964 2.12933 2.18420 1.85376 2.19519 2.23204 1.85663 2.12471 2.30181 1.92286 2.23937 2.12095 1.82188 1.92912 1.88162 1.49309 2.69043 1.91123 1.93133 1.93896 1.86540 1.95437 1.86080 2.02551 1.91814 1.93123 1.85050 1.83836 1.89402 1.45454 1.87980 1.94884 1.92762 1.90311 1.89702 1.90650 1.89761 1.89403 1.89917 1.92428 1.92425 1.92386 1.88805 1.90037 1.90028 1.92742 1.91974 1.92723 1.91077 1.89611 1.89091 1.92683 1.91310 1.92563 1.78130 1.97678 1.96671 1.95886 1.87248 1.86454 1.81367 1.97579 1.90169 1.90575 1.93435 1.88687 1.85532 1.45737 2.68745 1.93298 1.93363 1.73283 1.94708 1.71269 2.18301 1.99988 1.87408 1.93980 1.90856 1.87207 1.86505 1.95928 1.91579 1.94000 1.88184 1.88744 1.87667 1.91698 1.88498 1.93734 1.93341 1.92530 1.86500 1.88240 1.51749 1.64825 1.60416 2.85663 1.75826 2.99255 3.51973 3.16574 3.55107 3.11119 0.00154 -3.07335 3.13917 0.06429 -0.00137 -3.13886 -0.00101 -3.13521 3.07200 -0.06219 1.08454 -1.97586 0.00022 -3.13739 3.13336 -0.00424 0.00068 3.13860 -1.15661 2.37976 2.84994 2.81489 -1.41640 0.64707 -1.40136 0.65053 2.71400 -1.26931 1.90268 2.86924 -0.24195 -1.42576 0.67303 2.76447 2.76466 -1.41974 0.67170 0.73302 2.83181 -1.35993 -0.28078 1.79902 -2.39130 2.99364 0.90474 -1.22035 0.85876 -1.23015 2.92795 -1.14703 3.04725 0.92216 0.35855 -1.09535 3.09457 1.00089 1.02235 -1.07092 3.11859 3.09912 1.00585 -1.08782 3.02186 0.92670 -1.17546 0.94675 -1.14841 3.03262 -1.12410 3.06392 0.96176 1.09685 -1.00854 -3.10075 -3.12768 1.05012 -1.04209 -1.05304 3.12476 1.03255 2.11247 -2.26420 -0.05605 -1.71913 2.43440 0.39407 -0.06750 2.88863 0.72785 -1.29170 -1.21311 2.90929 0.88975 0.72304 -1.43775 2.82589 -2.52127 1.57441 -0.39648 -0.36053 1.81604 -2.49054 2.73097 -1.38199 0.94330 -1.40944 0.76079 3.08608 0.61741 2.78764 -1.17026 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0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00012 0.00012 0.00013 0.00013 0.00013 0.00013 0.00012 0.00012 0.00012 0.00007 0.00008 0.00013 -0.00040 -0.00041 -0.00035 0.00075 0.00048 0.00045 0.00046 0.00054 0.00050 0.00051 0.00048 0.00044 0.00045 -0.00011 -0.00013 -0.00014 0.00035 0.00038 0.00033 0.00010 0.00012 0.00011 0.00015 0.00018 0.00017 0.00016 0.00018 0.00017 -0.00010 -0.00011 -0.00011 -0.00015 -0.00015 -0.00016 -0.00010 -0.00010 -0.00011 -0.00015 -0.00014 -0.00016 -0.00012 -0.00010 -0.00012 -0.00018 -0.00016 -0.00018 0.00145 0.00144 0.00149 0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 0.00008 0.00007 0.00008 0.00052 0.00052 0.00054 -0.00009 -0.00144 2.55037 2.50238 2.04164 2.58256 2.08261 2.58801 2.03683 2.59096 2.04025 1.82906 4.18745 2.67948 5.41423 2.83911 2.07077 2.07002 2.86829 2.05896 2.05577 8.04241 2.81995 2.82213 2.82003 2.05220 2.05246 2.05263 2.05378 2.05267 2.05342 2.05140 2.05271 2.05188 5.47605 2.59368 2.79793 2.89008 2.09705 2.10612 2.77315 2.08497 2.06624 2.76567 2.75133 3.64919 2.84531 2.06584 2.08271 2.08110 2.05704 2.06097 2.69118 2.06965 2.07043 1.81982 2.19148 2.19005 1.85957 1.82597 1.96964 2.12932 2.18421 1.85377 2.19512 2.23207 1.85662 2.12471 2.30182 1.92287 2.23937 2.12093 1.82187 1.92950 1.88156 1.49299 2.69053 1.91122 1.93132 1.93894 1.86541 1.95438 1.86082 2.02551 1.91811 1.93124 1.85052 1.83837 1.89401 1.45455 1.87979 1.94884 1.92762 1.90310 1.89703 1.90650 1.89760 1.89402 1.89916 1.92430 1.92425 1.92386 1.88806 1.90035 1.90029 1.92743 1.91973 1.92724 1.91078 1.89611 1.89091 1.92682 1.91310 1.92563 1.78123 1.97679 1.96677 1.95884 1.87245 1.86458 1.81362 1.97578 1.90173 1.90570 1.93436 1.88688 1.85531 1.45789 2.68818 1.93299 1.93366 1.73284 1.94708 1.71267 2.18298 1.99989 1.87409 1.93981 1.90855 1.87206 1.86503 1.95929 1.91581 1.93999 1.88183 1.88744 1.87665 1.91698 1.88498 1.93736 1.93340 1.92529 1.86500 1.88239 1.51740 1.64834 1.60404 2.85666 1.75827 2.99226 3.51970 3.16574 3.55113 3.11118 0.00150 -3.07309 3.13914 0.06455 -0.00135 -3.13884 -0.00097 -3.13522 3.07173 -0.06252 1.08354 -1.97650 0.00019 -3.13741 3.13340 -0.00420 0.00068 3.13860 -1.15656 2.37979 2.84941 2.81477 -1.41652 0.64696 -1.40175 0.65015 2.71362 -1.26915 1.90285 2.86966 -0.24152 -1.42571 0.67308 2.76450 2.76473 -1.41967 0.67175 0.73306 2.83185 -1.35992 -0.28066 1.79912 -2.39117 2.99358 0.90468 -1.22040 0.85872 -1.23018 2.92792 -1.14707 3.04722 0.92213 0.35863 -1.09532 3.09459 1.00092 1.02237 -1.07091 3.11861 3.09914 1.00586 -1.08780 3.02185 0.92669 -1.17547 0.94675 -1.14841 3.03262 -1.12410 3.06393 0.96177 1.09697 -1.00841 -3.10062 -3.12756 1.05025 -1.04196 -1.05293 3.12488 1.03267 2.11254 -2.26413 -0.05592 -1.71953 2.43400 0.39372 -0.06675 2.88912 0.72829 -1.29124 -1.21257 2.90979 0.89026 0.72351 -1.43731 2.82634 -2.52138 1.57428 -0.39662 -0.36018 1.81642 -2.49021 2.73106 -1.38187 0.94341 -1.40928 0.76097 3.08625 0.61757 2.78782 -1.17009 -3.13966 -1.01613 1.01790 0.98094 3.10447 -1.14469 -1.33842 0.78511 2.81914 -1.25316 0.83950 2.91339 0.90905 3.00170 -1.20759 2.96146 -1.22907 0.84482 1.69282 -0.27429 -2.43208 0.99215 3.10243 -1.14168 -1.11244 0.99785 3.03692 -3.12884 -1.01855 1.02052 3.08282 1.00197 -1.05939 -0.05617 0.95698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001036 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.635961e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 2 2 3 3 4 4 9 9 10 10 11 11 11 12 12 12 13 15 15 15 18 18 18 19 19 19 20 20 20 26 30 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 50 53 54 2 6 8 3 56 4 5 6 7 10 34 11 50 12 13 14 15 16 17 52 18 19 20 21 22 23 24 25 26 27 28 29 33 31 56 32 33 34 35 36 37 38 39 53 40 41 42 43 44 45 46 47 48 49 51 52 54 55 1.3496 1.3242 1.0804 1.3666 1.1021 1.3695 1.0778 1.3711 1.0797 0.9679 2.2162 1.4179 2.8651 1.5024 1.0958 1.0954 1.5178 1.0896 1.0879 4.2557 1.4922 1.4934 1.4923 1.086 1.0861 1.0862 1.0868 1.0862 1.0866 1.0856 1.0862 1.0858 2.8984 1.3725 1.4805 1.5294 1.1097 1.1145 1.4675 1.1033 1.0934 1.4635 1.4559 1.9308 1.5057 1.0932 1.1021 1.1013 1.0885 1.0906 1.4241 1.0952 1.0956 0.963 1.1597 1.1589 0.9841 0.9663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 9 11 10 10 10 12 12 13 11 11 11 15 15 16 11 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 31 30 30 30 32 32 33 31 31 31 35 35 36 26 9 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 10 10 13 35 53 2 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 31 31 31 31 31 32 32 32 32 32 32 33 34 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 50 50 52 53 54 56 6 8 8 3 56 56 4 5 5 6 7 7 4 34 11 50 50 12 13 14 13 14 14 15 16 17 16 17 17 52 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 56 32 33 34 33 34 34 35 36 37 36 37 37 31 31 38 39 53 39 53 53 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 51 52 50 54 55 30 112.8522 122.0019 125.1455 106.2126 125.7753 127.8863 106.3773 121.737 131.884 110.172 128.3062 121.5214 104.3859 110.5302 107.8089 85.5475 154.1503 109.5055 110.6572 111.0943 106.8795 111.9773 106.6158 116.0533 109.9012 110.6515 106.026 105.33 108.5193 83.3388 107.7044 111.6601 110.4442 109.04 108.6914 109.2347 108.7248 108.5201 108.8143 110.2532 110.2512 110.229 108.1774 108.8831 108.8779 110.433 109.9929 110.4222 109.4793 108.6389 108.3412 110.399 109.6127 110.3305 102.0612 113.2612 112.6844 112.2347 107.2853 106.8302 103.9159 113.2043 108.9587 109.1916 110.8301 108.1096 106.302 83.5011 153.9798 110.7516 110.7888 99.2841 111.5597 98.1301 125.0771 114.5846 107.3771 111.1425 109.3526 107.2615 106.8592 112.2585 109.7666 111.1539 107.8214 108.1424 107.5254 109.8346 108.0015 111.0016 110.7761 110.3115 106.8567 107.8533 86.9457 94.4376 91.9114 163.6729 100.7408 171.4603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 A102 A103 19 51 19 26 50 26 33 52 33 10 10 10 -1 -1 -2 201.6654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3833 203.4615 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 6 6 8 8 2 8 1 1 56 56 1 3 2 2 5 5 3 7 34 34 10 9 9 9 50 50 50 9 9 11 11 10 10 10 13 13 13 14 14 14 10 12 14 11 11 11 16 16 16 17 17 17 11 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 15 24 25 56 56 56 31 30 30 30 33 33 33 34 34 34 30 32 34 30 32 33 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 53 53 53 32 32 32 38 38 38 53 53 53 32 38 39 35 35 35 41 41 41 42 42 42 38 47 48 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 40 40 40 50 2 2 2 2 6 6 3 3 3 3 56 56 4 4 4 4 6 6 10 10 34 11 11 11 11 11 11 50 50 50 50 12 12 12 12 12 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 52 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 33 33 33 31 31 31 56 32 32 32 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 53 53 53 40 40 40 40 40 40 40 40 40 46 46 46 52 3 56 3 56 4 4 4 5 4 5 30 30 6 7 6 7 1 1 11 50 31 12 13 14 12 13 14 51 52 51 52 15 16 17 15 16 17 15 16 17 52 52 52 18 19 20 18 19 20 18 19 20 50 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 31 31 31 32 33 34 2 35 36 37 35 36 37 35 36 37 26 26 26 9 9 9 38 39 53 38 39 53 38 39 53 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 54 54 54 46 47 48 46 47 48 46 47 48 49 49 49 13 0.0881 -176.0898 179.8613 3.6834 -0.0786 -179.8434 -0.058 -179.6342 176.0128 -3.5634 62.1396 -113.2086 0.0125 -179.759 179.5283 -0.2432 0.0388 179.8284 -66.2687 136.3504 163.2893 161.2816 -81.1536 37.0746 -80.2922 37.2726 155.5008 -72.7263 109.0155 164.3954 -13.8629 -81.6902 38.5616 158.3924 158.4032 -81.345 38.4858 41.9992 162.251 -77.9182 -16.0873 103.0762 -137.0113 171.5232 51.8375 -69.9209 49.2032 -70.4825 167.759 -65.7198 174.5945 52.836 20.5433 -62.7588 177.3055 57.347 58.5762 -61.3595 178.682 177.5666 57.6309 -62.3276 173.1396 53.0959 -67.349 54.2447 -65.799 173.7561 -64.4064 175.5499 55.105 62.8448 -57.7848 -177.6597 -179.2031 60.1672 -59.7076 -60.335 179.0354 59.1605 121.0357 -129.7293 -3.2116 -98.4991 139.481 22.5785 -3.8674 165.5065 41.7026 -74.0088 -69.506 166.6901 50.9788 41.4269 -82.377 161.9117 -144.4583 90.2071 -22.7164 -20.6569 104.0514 -142.6975 156.4728 -79.1822 54.0468 -80.7548 43.5901 176.8192 35.3752 159.7201 -67.0508 -179.8832 -58.2138 58.3276 56.2124 177.8819 -65.5767 -76.6803 44.9892 161.5306 -71.7919 48.1075 166.934 52.0915 171.9909 -69.1826 169.6892 -70.4114 48.415 96.9086 -15.7984 -139.4331 56.8418 177.7528 -65.4171 -63.7415 57.1695 173.9996 -179.274 -58.363 58.4671 176.6029 57.3789 -60.7292 -3.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 C14H32N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1729999999999 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0.2317415 0.1593089 0.1340273 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1028 1027 1027 1028 1028 MxSgAt= 56 MxSgA2= 56. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1040 1040 1040 1040 1040 MxSgAt= 56 MxSgA2= 56. 1 -4.97781762e+00 9.33627210e+00 7.22889484e-01 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 6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 8 1 1 1 6 8 8 1 8 1 1 0.006202315 -0.006552599 0.032350739 0.045835110 0.013083025 0.002054524 0.001209352 0.009882916 -0.023361979 -0.013846728 -0.002738226 -0.003297086 -0.000246979 -0.001200193 0.002220149 -0.027351783 -0.007791126 -0.003875032 -0.003155374 -0.000904705 -0.001317283 -0.000584559 0.000366954 -0.003080720 -0.003147518 0.007750983 0.003452280 0.003348065 -0.008748754 -0.001866543 0.000094239 0.000874169 -0.003011562 -0.000124023 -0.000356646 0.000609320 -0.000105228 -0.000019944 0.000258732 0.000223546 0.000081899 0.000644455 0.000173271 0.000146749 0.000120101 0.000027025 0.000089504 -0.000105086 0.000034134 -0.000302605 0.000008967 0.000209471 -0.000031929 0.000151339 -0.000260479 0.000021997 0.000181662 0.000043440 -0.000080027 -0.000335087 -0.000006884 -0.000074075 0.000044189 -0.000025242 0.000012559 -0.000023361 0.000057924 0.000031645 -0.000028379 0.000086833 -0.000013489 -0.000015198 -0.000038730 0.000001601 0.000074570 0.000319450 -0.000634674 -0.000515732 -0.000294917 0.000099483 -0.000030394 0.000190854 0.000156081 0.000075973 -0.000005741 -0.000036485 0.000066979 -0.001999686 0.013734752 0.007175084 0.017460144 -0.034516946 -0.020033927 -0.000191908 0.008481346 0.003159886 -0.003135791 0.007031066 0.000467311 -0.001136449 0.004594651 0.005850283 -0.006595972 0.000222025 0.001905631 0.000181848 -0.000408611 0.000623143 0.000655771 0.000390300 -0.000538344 0.000735641 0.002018906 0.001260505 -0.000810506 0.000314825 -0.001206662 -0.000633916 -0.000945977 -0.000127001 -0.000033301 -0.000069593 -0.000120858 -0.000187737 -0.000315574 0.000203320 -0.000031901 -0.000246156 0.000431493 -0.000070587 -0.000441110 -0.000374247 -0.000298725 0.000160623 0.000576221 -0.000000121 0.000342550 -0.000071937 -0.000330699 0.000294367 0.000082486 0.000064831 0.000044266 0.000056529 -0.000132621 0.000058995 0.000029573 -0.001384176 0.003784578 0.003064401 0.000994753 -0.001864920 -0.002402425 0.000451770 -0.002912944 -0.001579343 0.000403390 -0.000973866 0.000971220 -0.000412928 0.000541225 -0.000594581 0.000055892 -0.000029704 -0.000007997 -0.012477859 -0.002403162 -0.000250301 0.045835110 0.006861176 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1223.41364586066 -1223.41364698000 -0.000001119343 -1223.41364698046 -0.000000000455 -1223.41364698468 -0.000000004222 -1223.41364698608 -0.000000001396 -1223.41364698610 -0.000000000023 -1223.41364698613 -0.000000000028 -1223.41364699 7 1.218424667737e+03 -7.695547765954e+03 2.836292251439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT1015167.400S 2025-06-25T12:02:29.000 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 50 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H O C C H H N H H C C C H H H H H O H H H C O O H O H H 0.313673 -0.316284 -0.035383 0.074794 0.126764 -0.678180 0.116630 0.135809 0.378236 -0.600325 0.054519 -0.021171 0.083303 0.104434 0.166461 0.122237 0.126134 -0.134742 -0.230634 -0.166414 0.126681 0.123273 0.125724 0.143217 0.142353 0.055915 0.128772 0.130844 0.121035 -1.014942 0.107418 0.114572 -0.005184 -0.002479 -0.298664 0.030157 0.042697 0.004430 -0.199142 0.133061 0.078976 0.054508 0.078996 0.092253 0.093532 -0.625936 0.049010 0.057386 0.370602 0.844470 -0.423512 -0.433823 0.292145 -0.737312 0.367155 0.211955 -0.00000 -19.02865 -19.02831 -18.97313 -18.96738 -18.94042 -18.86456 -14.30571 -14.18951 -14.17165 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0.12191 0.12480 0.12930 0.13061 0.13711 0.14080 0.14339 0.14460 0.14937 0.15154 0.15653 0.15721 0.16033 0.16908 0.17359 0.17921 0.18168 0.18625 0.18985 0.19030 0.20049 0.20602 0.21161 0.21963 0.22184 0.22872 0.23094 0.23836 0.24025 0.24630 0.24871 0.25441 0.26134 0.26320 0.26554 0.27044 0.27250 0.27287 0.27591 0.27895 0.28207 0.28577 0.29269 0.30105 0.30625 0.30956 0.31471 0.31951 0.32420 0.32811 0.33157 0.33627 0.34007 0.34348 0.34799 0.35336 0.35510 0.36065 0.36616 0.36948 0.37091 0.37448 0.37832 0.38159 0.38408 0.38638 0.38997 0.39190 0.39459 0.39944 0.40137 0.40178 0.40707 0.41350 0.41489 0.41607 0.42193 0.42340 0.42552 0.42717 0.43051 0.43310 0.43559 0.43923 0.44752 0.44931 0.45202 0.45658 0.45935 0.46151 0.46428 0.46645 0.47335 0.47656 0.47976 0.48166 0.48388 0.48728 0.49588 0.49874 0.50412 0.50536 0.50899 0.51844 0.51989 0.52774 0.53148 0.53280 0.53888 0.54667 0.54862 0.55526 0.56355 0.56379 0.57164 0.57474 0.58000 0.58519 0.58997 0.59711 0.60475 0.61025 0.61761 0.62310 0.62361 0.63250 0.63852 0.64533 0.65023 0.66036 0.66470 0.66924 0.67234 0.67526 0.67880 0.69275 0.69412 0.69552 0.70628 0.70717 0.71416 0.72053 0.73455 0.73723 0.74545 0.74770 0.75212 0.76834 0.77675 0.78008 0.79043 0.79527 0.80240 0.80753 0.81108 0.81614 0.83384 0.83560 0.84413 0.84631 0.85108 0.85309 0.86205 0.87316 0.87505 0.88031 0.88665 0.88872 0.89535 0.89849 0.90011 0.90746 0.91639 0.92128 0.92580 0.92837 0.94546 0.94703 0.95358 0.96068 0.96919 0.97976 0.98484 0.98630 0.98855 0.99523 1.00193 1.00719 1.01742 1.01935 1.02979 1.03815 1.04208 1.05061 1.05793 1.07940 1.08512 1.09303 1.10227 1.10903 1.11567 1.12109 1.13224 1.14244 1.14315 1.14728 1.15566 1.16521 1.16991 1.18616 1.18803 1.19414 1.19678 1.19933 1.20567 1.20715 1.21409 1.23301 1.23324 1.24367 1.25153 1.26933 1.27140 1.28589 1.29937 1.30780 1.31858 1.33287 1.33594 1.34694 1.36361 1.36769 1.38157 1.38627 1.39201 1.40210 1.40637 1.41276 1.41351 1.41930 1.42410 1.42931 1.43254 1.44256 1.44530 1.45788 1.46606 1.47252 1.48113 1.48720 1.49098 1.50526 1.50686 1.51078 1.51627 1.52205 1.52440 1.52944 1.53664 1.54265 1.54375 1.54704 1.55105 1.55806 1.56463 1.57154 1.57441 1.57786 1.57942 1.58895 1.59359 1.59629 1.60462 1.60942 1.61151 1.61519 1.62084 1.62633 1.63770 1.64130 1.64209 1.64874 1.65495 1.65862 1.67222 1.67449 1.67913 1.68374 1.68777 1.69776 1.70012 1.70450 1.70937 1.71801 1.72022 1.72959 1.73303 1.74784 1.75302 1.76195 1.76981 1.77802 1.78881 1.79869 1.80060 1.80348 1.80902 1.81312 1.84034 1.84414 1.85329 1.85791 1.86168 1.86895 1.87971 1.88267 1.88794 1.90232 1.90896 1.92169 1.92923 1.93399 1.93753 1.94612 1.95069 1.95638 1.96488 1.97760 1.98752 1.99757 2.00045 2.00901 2.01162 2.02727 2.03729 2.04445 2.05447 2.05793 2.06184 2.06976 2.07990 2.08965 2.09059 2.10531 2.10899 2.11218 2.12708 2.13113 2.14369 2.14505 2.15103 2.15959 2.16595 2.16908 2.17814 2.18335 2.19135 2.20270 2.20893 2.21336 2.23524 2.23837 2.24133 2.25278 2.26825 2.26893 2.27824 2.28303 2.28711 2.29616 2.30366 2.30583 2.31586 2.32490 2.32795 2.33621 2.33968 2.35051 2.35429 2.35547 2.36478 2.37953 2.38156 2.39383 2.40535 2.40978 2.41315 2.41954 2.42239 2.42994 2.43504 2.44286 2.44852 2.45797 2.46125 2.47165 2.47700 2.48060 2.48826 2.49859 2.50072 2.50820 2.52363 2.52748 2.53099 2.53353 2.54381 2.55274 2.55324 2.55929 2.56819 2.57472 2.58946 2.59494 2.60265 2.60672 2.61048 2.62096 2.62543 2.62751 2.63140 2.63650 2.64409 2.64662 2.65178 2.66108 2.66826 2.67063 2.67562 2.67993 2.68441 2.69335 2.69452 2.70330 2.70751 2.71084 2.71503 2.72135 2.73333 2.73735 2.74272 2.75440 2.75521 2.76313 2.77103 2.77741 2.77980 2.78441 2.79311 2.79539 2.80176 2.80651 2.81205 2.82090 2.82889 2.83785 2.84615 2.84989 2.85602 2.86084 2.86807 2.87640 2.87945 2.88444 2.88840 2.90130 2.90621 2.91348 2.91751 2.92495 2.93037 2.93745 2.94764 2.95246 2.95261 2.96730 2.97230 2.97688 2.98577 2.98966 2.99499 2.99907 3.00351 3.01528 3.02391 3.03699 3.04394 3.04703 3.05397 3.05608 3.06050 3.06740 3.07306 3.07696 3.09367 3.09745 3.10787 3.12409 3.12820 3.13656 3.14271 3.14836 3.15994 3.16148 3.16929 3.17566 3.18051 3.18383 3.19151 3.19651 3.20116 3.20628 3.21589 3.22255 3.22779 3.23491 3.24399 3.25528 3.25753 3.27110 3.27736 3.28424 3.29191 3.29634 3.30825 3.32009 3.32532 3.33205 3.33816 3.35157 3.35279 3.35523 3.36023 3.36535 3.37650 3.37895 3.38544 3.38925 3.39881 3.40190 3.41393 3.41726 3.42256 3.42543 3.42967 3.43312 3.43689 3.44204 3.44319 3.45096 3.45419 3.47046 3.47700 3.47769 3.48693 3.49327 3.50458 3.50809 3.52052 3.52378 3.53235 3.53873 3.54035 3.54896 3.55332 3.56626 3.56898 3.57297 3.58065 3.58619 3.58941 3.59947 3.60681 3.61794 3.62224 3.62546 3.62699 3.64490 3.66089 3.66736 3.68084 3.68843 3.69605 3.70904 3.71186 3.72375 3.72946 3.74160 3.74591 3.75176 3.76439 3.77098 3.79571 3.80005 3.80398 3.81574 3.83870 3.84572 3.85818 3.87239 3.87607 3.89778 3.90495 3.91393 3.91575 3.92507 3.92874 3.93832 3.94344 3.95359 3.95970 3.96416 3.99010 4.00546 4.01322 4.02411 4.04281 4.05823 4.06900 4.08965 4.09699 4.10641 4.11753 4.12481 4.13316 4.16162 4.17851 4.20042 4.20353 4.21560 4.22321 4.23515 4.24889 4.25143 4.25903 4.27928 4.29020 4.30222 4.31114 4.32414 4.34615 4.36050 4.36214 4.37117 4.37443 4.38744 4.41137 4.42021 4.43402 4.44054 4.46512 4.47200 4.49439 4.50652 4.52078 4.54580 4.56692 4.59539 4.62159 4.65196 4.66738 4.67664 4.69504 4.76225 4.78470 4.79760 4.82193 4.84788 4.89191 4.90162 4.91043 4.94254 4.95490 4.96869 4.98973 4.99913 5.00550 5.05262 5.08994 5.14364 5.19652 5.20094 5.21350 5.21568 5.21857 5.23248 5.25409 5.26939 5.28671 5.28758 5.31628 5.31956 5.33184 5.33489 5.33603 5.33849 5.34443 5.36546 5.37894 5.38012 5.39320 5.40343 5.40655 5.41291 5.41801 5.42315 5.44360 5.45506 5.46107 5.46473 5.49639 5.51202 5.51434 5.52749 5.53323 5.53919 5.54418 5.56191 5.57396 5.57790 5.59512 5.60026 5.60527 5.63451 5.63825 5.64113 5.65711 5.71250 5.75506 5.78693 5.79065 5.79922 5.82996 5.86190 5.86657 5.89228 5.89845 5.90928 5.92802 5.95297 5.95679 5.98211 6.00841 6.03009 6.05562 6.06704 6.11278 6.12195 6.14162 6.16366 6.19093 6.24338 6.26880 6.27672 6.36597 6.40029 6.41209 6.41593 6.42989 6.45588 6.46273 6.47277 6.51126 6.54265 6.60261 6.62695 6.64265 6.64873 6.66092 6.66466 6.86751 6.88224 6.90322 6.90777 6.91887 6.98188 7.01788 7.04164 7.08618 7.09276 7.12095 7.13830 7.20524 7.22424 7.26984 7.31278 7.32939 7.34790 7.41092 7.55014 7.72441 22.51167 22.52798 22.55026 22.56560 22.59129 22.60254 22.63296 22.64120 22.66335 22.72771 22.77964 22.95875 23.00927 24.14572 32.44256 32.58352 32.72858 32.81229 43.95943 44.05323 44.15197 44.24026 44.31814 44.35052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H O C C H H N H H C C C H H H H H O H H H C O O H O H H 0.304064 -0.437590 -0.073682 0.058494 0.122804 -0.693521 0.105666 0.144229 0.289909 -0.551791 0.051796 0.018322 0.070898 0.119801 0.180181 0.111844 0.120934 -0.136908 -0.218069 -0.181330 0.126721 0.123324 0.125509 0.141891 0.142194 0.032519 0.134371 0.130572 0.123559 -0.953667 0.239412 0.017487 0.023389 -0.111182 -0.260450 0.042158 0.062971 -0.009285 -0.193757 0.136479 0.078363 0.059038 0.094607 0.056247 0.102493 -0.627492 0.051201 0.058121 0.371959 0.859819 -0.444836 -0.427048 0.297269 -0.735070 0.368590 0.356476 -0.00000 -4.01757462e+00 7.21392966e+00 3.42030346e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2117 18.3360 8.6935 22.7170 -159.2940 -104.9104 -167.5853 7.6439 -27.3594 -23.0326 -15.3641 39.0195 -23.6554 7.6439 -27.3594 -23.0326 -194.1973 241.8288 125.2321 -96.8674 46.0247 59.1972 -34.2314 79.6079 27.6476 1.6686 -5990.8150 -3044.9723 -2276.9822 260.0936 -529.2998 -49.3974 -149.0111 -66.3151 -195.3103 -1591.7843 -1264.9175 -1025.1929 -58.3643 -17.6475 45.7342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;38;39;40;50;2;6;15;35;10;30;46;51;52;54;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;53;55;56/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0C0O0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3023,-2.5406,.2682;2.2693,-2.2523,-1.0499;3.486,-1.7081,-1.3519;4.2028,-1.6932,-.1851;3.728,-1.3791,-2.3494;3.4542,-2.2185,.8364;5.2077,-1.3338,-.0215;1.4596,-2.984,.7785;1.7643,-.2008,-.0443;1.7096,.7403,.175;1.7155,1.47,-1.0407;1.1826,2.8535,-.7979;2.7379,1.5845,-1.4179;1.1516,.9442,-1.8188;-.3288,2.9897,-.7664;1.5381,3.2246,.1628;1.5166,3.5355,-1.5768;-.6503,4.3743,-.3119;-.951,2.0112,.1747;-.8988,2.79,-2.131;-.2735,4.506,.6981;-1.7288,4.5018,-.3304;-.1767,5.0829,-.9853;-2.0117,2.237,.2462;-.4763,2.1079,1.1469;-.8103,1.0078,-.2178;-.6842,1.7808,-2.4688;-.4527,3.5171,-2.8034;-1.9734,2.9355,-2.0771;.1303,-2.392,-2.4777;-.6655,-1.5608,-1.7295;-1.6065,-2.3127,-.7872;-1.2911,-.8905,-2.3546;-.0695,-.8608,-1.0995;-2.2055,-1.4522,.2396;-1.057,-3.1506,-.3252;-2.4161,-2.7607,-1.3697;-3.4569,-2.0284,.7336;-1.2641,-1.2088,1.3233;-4.148,-1.2109,1.7924;-4.1231,-2.1468,-.125;-3.2932,-3.0347,1.1523;-1.108,-2.1017,1.9487;-.299,-.916,.9137;-1.6068,-.3985,1.9678;-4.4021,.1012,1.3006;-5.0841,-1.7162,2.0529;-3.5468,-1.1644,2.7072;-4.8906,.5809,1.9779;2.7594,-.0228,2.7293;1.718,-.4825,2.9507;3.7976,.4588,2.5471;-2.9631,-.0894,-.8992;-3.579,.4496,-1.4455;-4.2858,.6167,-.8082;1.3989,-2.375,-1.7146; Gaussian 16 GINC-C0152 OSASU81 Checking optimization ES64L-G16RevC.02 162 C1[X(C14H32N4O6)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP 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 0 0 0 0 0 0 0 320.1729999999999 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;31;32;38;39;40;50;2;6;15;35;10;30;46;51;52;54;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29;33;34;36;37;41;42;43;44;45;47;48;49;53;55;56/rA:56nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0O0H0H0H0C0O0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6371,-2.0236,-.1932;2.4927,-1.5437,-1.4463;3.5917,-.7677,-1.6868;4.3553,-.8171,-.5509;3.7284,-.253,-2.6239;3.7512,-1.6096,.3908;5.298,-.3281,-.3564;1.9015,-2.6724,.2597;1.7225,.2166,-.111;1.5315,1.0906,.2585;1.3611,1.991,-.8235;.6301,3.2143,-.3477;2.3325,2.3281,-1.2025;.8485,1.5073,-1.662;-.8804,3.0951,-.2573;.9708,3.4849,.6511;.8129,4.0541,-1.0146;-1.3924,4.321,.4223;-1.2925,1.8941,.5289;-1.4799,3.019,-1.6217;-.9905,4.3543,1.4306;-2.477,4.2719,.4513;-1.0708,5.1932,-.1396;-2.3705,1.9297,.6621;-.7905,1.9151,1.4919;-1.0157,1.0003,-.0236;-1.1265,2.1232,-2.1229;-1.1883,3.9047,-2.179;-2.56,2.9768,-1.5185;.3331,-1.8078,-2.8246;-.5449,-1.2441,-1.9328;-1.3071,-2.2766,-1.1009;-1.299,-.5963,-2.4259;-.0355,-.5624,-1.2131;-1.9814,-1.6954,.0657;-.61,-3.0748,-.7938;-2.0644,-2.755,-1.7279;-3.1,-2.5378,.4911;-1.0366,-1.4724,1.1508;-3.8568,-2.0184,1.6847;-3.7818,-2.6289,-.3585;-2.7591,-3.5564,.738;-.7105,-2.4139,1.62;-.1515,-.9659,.77;-1.4696,-.8389,1.9257;-4.3387,-.7053,1.4173;-4.6873,-2.7041,1.8834;-3.225,-2.0168,2.5799;-4.8618,-.4228,2.1749;2.8159,.1225,2.6295;1.8723,-.5299,2.7996;3.7549,.7897,2.5016;-3.0006,-.3148,-.8194;-3.7204,.1946,-1.2563;-4.4116,.143,-.5831;1.62,-1.7023,-2.1004; Checking optimization Redundant internal coordinates found in file. (old form). 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 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 16 1 1 1 12 16 16 1 16 1 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 0 1 1 1 0 0 0 1 0 1 1 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" 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 R52 R53 R54 R55 R56 R57 R58 1 1 1 2 2 3 3 4 4 9 9 10 10 11 11 11 12 12 12 13 15 15 15 18 18 18 19 19 19 20 20 20 26 30 30 31 31 31 32 32 32 35 35 35 38 38 38 39 39 39 40 40 40 46 50 50 53 54 2 6 8 3 56 4 5 6 7 10 34 11 50 12 13 14 15 16 17 52 18 19 20 21 22 23 24 25 26 27 28 29 33 31 56 32 33 34 35 36 37 38 39 53 40 41 42 43 44 45 46 47 48 49 51 52 54 55 1.3496 1.3242 1.0804 1.3666 1.1021 1.3695 1.0778 1.3711 1.0797 0.9679 2.2162 1.4179 2.8651 1.5024 1.0958 1.0954 1.5178 1.0896 1.0879 4.2557 1.4922 1.4934 1.4923 1.086 1.0861 1.0862 1.0868 1.0862 1.0866 1.0856 1.0862 1.0858 2.8984 1.3725 1.4805 1.5294 1.1097 1.1145 1.4675 1.1033 1.0934 1.4635 1.4559 1.9308 1.5057 1.0932 1.1021 1.1013 1.0885 1.0906 1.4241 1.0952 1.0956 0.963 1.1597 1.1589 0.9841 0.9663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 2 2 6 1 1 3 2 2 4 3 3 6 1 10 9 9 11 10 10 10 12 12 13 11 11 11 15 15 16 11 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 31 30 30 30 32 32 33 31 31 31 35 35 36 26 9 32 32 32 38 38 39 35 35 35 40 40 41 35 35 35 43 43 44 38 38 38 46 46 47 40 10 10 13 35 53 2 1 1 1 2 2 2 3 3 3 4 4 4 6 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 30 31 31 31 31 31 31 32 32 32 32 32 32 33 34 35 35 35 35 35 35 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 46 50 50 52 53 54 56 6 8 8 3 56 56 4 5 5 6 7 7 4 34 11 50 50 12 13 14 13 14 14 15 16 17 16 17 17 52 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 56 32 33 34 33 34 34 35 36 37 36 37 37 31 31 38 39 53 39 53 53 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 51 52 50 54 55 30 112.8522 122.0019 125.1455 106.2126 125.7753 127.8863 106.3773 121.737 131.884 110.172 128.3062 121.5214 104.3859 110.5302 107.8089 85.5475 154.1503 109.5055 110.6572 111.0943 106.8795 111.9773 106.6158 116.0533 109.9012 110.6515 106.026 105.33 108.5193 83.3388 107.7044 111.6601 110.4442 109.04 108.6914 109.2347 108.7248 108.5201 108.8143 110.2532 110.2512 110.229 108.1774 108.8831 108.8779 110.433 109.9929 110.4222 109.4793 108.6389 108.3412 110.399 109.6127 110.3305 102.0612 113.2612 112.6844 112.2347 107.2853 106.8302 103.9159 113.2043 108.9587 109.1916 110.8301 108.1096 106.302 83.5011 153.9798 110.7516 110.7888 99.2841 111.5597 98.1301 125.0771 114.5846 107.3771 111.1425 109.3526 107.2615 106.8592 112.2585 109.7666 111.1539 107.8214 108.1424 107.5254 109.8346 108.0015 111.0016 110.7761 110.3115 106.8567 107.8533 86.9457 94.4376 91.9114 163.6729 100.7408 171.4603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A101 A102 A103 A104 19 51 19 51 26 50 26 50 33 52 33 52 10 10 10 10 -1 -1 -2 -2 201.6654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3833 203.4615 178.2582 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 6 6 8 8 2 8 1 1 56 56 1 3 2 2 5 5 3 7 34 34 10 9 9 9 50 50 50 9 9 11 11 10 10 10 13 13 13 14 14 14 10 12 14 11 11 11 16 16 16 17 17 17 11 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 15 24 25 56 56 56 31 30 30 30 33 33 33 34 34 34 30 32 34 30 32 33 31 31 31 36 36 36 37 37 37 32 32 32 39 39 39 53 53 53 32 32 32 38 38 38 53 53 53 32 38 39 35 35 35 41 41 41 42 42 42 38 47 48 10 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 40 40 40 50 53 2 2 2 2 6 6 3 3 3 3 56 56 4 4 4 4 6 6 10 10 34 11 11 11 11 11 11 50 50 50 50 12 12 12 12 12 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 52 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 33 33 33 31 31 31 56 32 32 32 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 53 53 53 40 40 40 40 40 40 40 40 40 46 46 46 52 54 3 56 3 56 4 4 4 5 4 5 30 30 6 7 6 7 1 1 11 50 31 12 13 14 12 13 14 51 52 51 52 15 16 17 15 16 17 15 16 17 52 52 52 18 19 20 18 19 20 18 19 20 50 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 31 31 31 32 33 34 2 35 36 37 35 36 37 35 36 37 26 26 26 9 9 9 38 39 53 38 39 53 38 39 53 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 54 54 54 46 47 48 46 47 48 46 47 48 49 49 49 13 55 0.0881 -176.0898 179.8613 3.6834 -0.0786 -179.8434 -0.058 -179.6342 176.0128 -3.5634 62.1396 -113.2086 0.0125 -179.759 179.5283 -0.2432 0.0388 179.8284 -66.2687 136.3504 163.2893 161.2816 -81.1536 37.0746 -80.2922 37.2726 155.5008 -72.7263 109.0155 164.3954 -13.8629 -81.6902 38.5616 158.3924 158.4032 -81.345 38.4858 41.9992 162.251 -77.9182 -16.0873 103.0762 -137.0113 171.5232 51.8375 -69.9209 49.2032 -70.4825 167.759 -65.7198 174.5945 52.836 20.5433 -62.7588 177.3055 57.347 58.5762 -61.3595 178.682 177.5666 57.6309 -62.3276 173.1396 53.0959 -67.349 54.2447 -65.799 173.7561 -64.4064 175.5499 55.105 62.8448 -57.7848 -177.6597 -179.2031 60.1672 -59.7076 -60.335 179.0354 59.1605 121.0357 -129.7293 -3.2116 -98.4991 139.481 22.5785 -3.8674 165.5065 41.7026 -74.0088 -69.506 166.6901 50.9788 41.4269 -82.377 161.9117 -144.4583 90.2071 -22.7164 -20.6569 104.0514 -142.6975 156.4728 -79.1822 54.0468 -80.7548 43.5901 176.8192 35.3752 159.7201 -67.0508 -179.8832 -58.2138 58.3276 56.2124 177.8819 -65.5767 -76.6803 44.9892 161.5306 -71.7919 48.1075 166.934 52.0915 171.9909 -69.1826 169.6892 -70.4114 48.415 96.9086 -15.7984 -139.4331 56.8418 177.7528 -65.4171 -63.7415 57.1695 173.9996 -179.274 -58.363 58.4671 176.6029 57.3789 -60.7292 -3.2135 54.9137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00030 0.00046 0.00062 0.00095 0.00138 0.00183 0.00186 0.00244 0.00310 0.00364 0.00374 0.00388 0.00424 0.00458 0.00487 0.00535 0.00584 0.00633 0.00663 0.00951 0.01089 0.01173 0.01225 0.01256 0.01351 0.01381 0.01674 0.01782 0.02011 0.02258 0.02370 0.02400 0.02690 0.02851 0.03152 0.03566 0.03665 0.03925 0.03939 0.03978 0.04018 0.04112 0.04293 0.04449 0.04462 0.04570 0.04612 0.04637 0.04665 0.04715 0.04851 0.04887 0.04955 0.05158 0.05353 0.05535 0.05619 0.05779 0.05923 0.06167 0.06324 0.06410 0.06574 0.06845 0.07289 0.07468 0.07720 0.07863 0.08220 0.08285 0.09184 0.09927 0.09979 0.10228 0.10573 0.10795 0.11023 0.11211 0.11483 0.11701 0.12452 0.12487 0.12811 0.13183 0.13330 0.13691 0.14186 0.14363 0.14475 0.15053 0.15685 0.16511 0.16686 0.17030 0.17209 0.17419 0.17751 0.18025 0.18341 0.18849 0.19162 0.20553 0.21749 0.22436 0.24051 0.25061 0.25410 0.25682 0.26981 0.27304 0.27982 0.28476 0.29427 0.29737 0.30021 0.30581 0.30793 0.31059 0.31506 0.31935 0.32304 0.32549 0.32790 0.33073 0.33233 0.33588 0.33795 0.34106 0.34333 0.34489 0.34692 0.34783 0.34935 0.35287 0.35345 0.35400 0.35490 0.35501 0.35527 0.35583 0.35638 0.35734 0.36105 0.36564 0.36892 0.37136 0.37293 0.39232 0.40367 0.41539 0.44991 0.45077 0.46954 0.48493 0.50384 0.51893 0.52334 0.56043 0.95371 1.14436 1.63313 Angle between quadratic step and forces= 79.01 degrees. 1 2 3 0.00119124 0.00000485 0.00000000 0.00000408 0.00000037 0.00000037 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 R52 R53 R54 R55 R56 R57 R58 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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 2.55039 2.50237 2.04163 2.58256 2.08271 2.58802 2.03684 2.59095 2.04025 1.82906 4.18809 2.67946 5.41419 2.83911 2.07078 2.07003 2.86831 2.05896 2.05577 8.04206 2.81994 2.82211 2.82002 2.05220 2.05246 2.05263 2.05379 2.05267 2.05342 2.05140 2.05271 2.05188 5.47718 2.59370 2.79765 2.89009 2.09703 2.10615 2.77317 2.08496 2.06623 2.76569 2.75133 3.64876 2.84531 2.06583 2.08271 2.08110 2.05704 2.06096 2.69117 2.06964 2.07043 1.81982 2.19148 2.19006 1.85961 1.82597 1.96964 2.12933 2.18420 1.85376 2.19519 2.23204 1.85663 2.12471 2.30181 1.92286 2.23937 2.12095 1.82188 1.92912 1.88162 1.49309 2.69043 1.91123 1.93133 1.93896 1.86540 1.95437 1.86080 2.02551 1.91814 1.93123 1.85050 1.83836 1.89402 1.45454 1.87980 1.94884 1.92762 1.90311 1.89702 1.90650 1.89761 1.89403 1.89917 1.92428 1.92425 1.92386 1.88805 1.90037 1.90028 1.92742 1.91974 1.92723 1.91077 1.89611 1.89091 1.92683 1.91310 1.92563 1.78130 1.97678 1.96671 1.95886 1.87248 1.86454 1.81367 1.97579 1.90169 1.90575 1.93435 1.88687 1.85532 1.45737 2.68745 1.93298 1.93363 1.73283 1.94708 1.71269 2.18301 1.99988 1.87408 1.93980 1.90856 1.87207 1.86505 1.95928 1.91579 1.94000 1.88184 1.88744 1.87667 1.91698 1.88498 1.93734 1.93341 1.92530 1.86500 1.88240 1.51749 1.64825 1.60416 2.85663 1.75826 2.99255 3.51973 3.16574 3.55107 3.11119 0.00154 -3.07335 3.13917 0.06429 -0.00137 -3.13886 -0.00101 -3.13521 3.07200 -0.06219 1.08454 -1.97586 0.00022 -3.13739 3.13336 -0.00424 0.00068 3.13860 -1.15661 2.37976 2.84994 2.81489 -1.41640 0.64707 -1.40136 0.65053 2.71400 -1.26931 1.90268 2.86924 -0.24195 -1.42576 0.67303 2.76447 2.76466 -1.41974 0.67170 0.73302 2.83181 -1.35993 -0.28078 1.79902 -2.39130 2.99364 0.90474 -1.22035 0.85876 -1.23015 2.92795 -1.14703 3.04725 0.92216 0.35855 -1.09535 3.09457 1.00089 1.02235 -1.07092 3.11859 3.09912 1.00585 -1.08782 3.02186 0.92670 -1.17546 0.94675 -1.14841 3.03262 -1.12410 3.06392 0.96176 1.09685 -1.00854 -3.10075 -3.12768 1.05012 -1.04209 -1.05304 3.12476 1.03255 2.11247 -2.26420 -0.05605 -1.71913 2.43440 0.39407 -0.06750 2.88863 0.72785 -1.29170 -1.21311 2.90929 0.88975 0.72304 -1.43775 2.82589 -2.52127 1.57441 -0.39648 -0.36053 1.81604 -2.49054 2.73097 -1.38199 0.94330 -1.40944 0.76079 3.08608 0.61741 2.78764 -1.17026 -3.13955 -1.01602 1.01801 0.98109 3.10462 -1.14453 -1.33832 0.78521 2.81924 -1.25300 0.83963 2.91355 0.90917 3.00181 -1.20746 2.96163 -1.22891 0.84500 1.69137 -0.27573 -2.43357 0.99208 3.10237 -1.14174 -1.11250 0.99780 3.03687 -3.12892 -1.01863 1.02044 3.08230 1.00145 -1.05992 -0.05609 0.95843 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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0.00185 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00347 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00711 -0.00001 0.00073 -0.00007 0.00004 -0.00004 -0.00011 0.00003 0.00002 -0.00005 -0.00002 0.00141 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00012 -0.00000 -0.00000 -0.00005 0.00005 0.00003 -0.00050 0.00042 -0.00002 0.00004 -0.00001 0.00002 -0.00000 -0.00002 -0.00002 0.00134 -0.00005 -0.00107 0.00074 -0.00000 0.00002 -0.00008 0.00012 -0.00005 0.00001 -0.00007 -0.00001 0.00005 0.00000 0.00004 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00004 -0.00007 0.00008 -0.00002 -0.00003 -0.00000 0.00002 -0.00002 0.00002 -0.00007 0.00006 0.00001 -0.00021 -0.00010 0.00019 -0.00017 0.00002 0.00004 0.00003 0.00008 -0.00004 -0.00012 0.00008 0.00000 -0.00001 0.00198 0.00291 0.00000 0.00017 -0.00011 -0.00003 -0.00040 0.00031 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00006 -0.00004 -0.00002 0.00000 -0.00004 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00036 0.00029 -0.00047 -0.00016 0.00003 -0.00095 0.00048 -0.00008 0.00001 0.00000 -0.00009 0.00065 -0.00015 0.00059 0.00006 0.00013 0.00008 -0.00003 -0.00074 -0.00084 -0.00581 -0.00488 -0.00004 -0.00004 0.00008 0.00008 -0.00001 -0.00001 0.00045 0.00028 -0.00327 -0.00072 -0.00056 -0.00060 -0.00267 -0.00251 -0.00255 0.00074 0.00073 0.00252 0.00252 -0.00026 -0.00031 -0.00029 -0.00035 -0.00040 -0.00039 -0.00040 -0.00045 -0.00044 0.00087 0.00095 0.00095 -0.00036 -0.00032 -0.00034 -0.00031 -0.00026 -0.00028 -0.00031 -0.00027 -0.00029 0.00019 -0.00021 -0.00023 -0.00022 -0.00025 -0.00027 -0.00026 -0.00021 -0.00023 -0.00022 -0.00000 0.00004 0.00003 0.00000 0.00004 0.00004 -0.00002 0.00002 0.00002 -0.00071 -0.00062 -0.00062 -0.00068 -0.00058 -0.00059 -0.00068 -0.00059 -0.00059 0.00035 0.00038 0.00013 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0.92674 -1.17543 0.94675 -1.14837 3.03265 -1.12412 3.06394 0.96178 1.09614 -1.00915 -3.10137 -3.12836 1.04953 -1.04268 -1.05373 3.12417 1.03195 2.11282 -2.26382 -0.05592 -1.72126 2.43218 0.39180 -0.06201 2.89003 0.72912 -1.29032 -1.21152 2.91075 0.89131 0.72469 -1.43623 2.82752 -2.52147 1.57420 -0.39676 -0.35813 1.81823 -2.48829 2.73166 -1.38122 0.94447 -1.40868 0.76163 3.08731 0.61820 2.78851 -1.16899 -3.13958 -1.01601 1.01801 0.98086 3.10443 -1.14473 -1.33864 0.78493 2.81895 -1.25331 0.83937 2.91325 0.90897 3.00165 -1.20766 2.96108 -1.22943 0.84444 1.69229 -0.27471 -2.43232 0.99204 3.10232 -1.14179 -1.11260 0.99768 3.03676 -3.12898 -1.01870 1.02037 3.08283 1.00199 -1.05939 -0.05653 0.95753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.004652 0.001192 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.133502e-07 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1056 A 936 A 936 1480 1056 96 96 2417.4112875988 56 56 56 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 C14H32N4O6 C1 1 C1 1 C1 1 0.2317415 0.1593089 0.1340273 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1040 1040 1040 1040 1040 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 1 1 -1223.41364698622 -1223.41364699 1 1.218424666972e+03 -7.695547760135e+03 2.836292246385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761679386 LenY= 14760563194 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 17025 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 8.06D-14 1.00D-09 XBig12= 2.10D+02 3.43D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 8.06D-14 1.00D-09 XBig12= 7.11D+01 3.53D+00. 168 vectors produced by pass 2 Test12= 8.06D-14 1.00D-09 XBig12= 1.35D+00 1.81D-01. 168 vectors produced by pass 3 Test12= 8.06D-14 1.00D-09 XBig12= 2.03D-02 1.21D-02. 168 vectors produced by pass 4 Test12= 8.06D-14 1.00D-09 XBig12= 7.18D-05 3.74D-04. 166 vectors produced by pass 5 Test12= 8.06D-14 1.00D-09 XBig12= 2.08D-07 2.34D-05. 70 vectors produced by pass 6 Test12= 8.06D-14 1.00D-09 XBig12= 4.32D-10 1.26D-06. 4 vectors produced by pass 7 Test12= 8.06D-14 1.00D-09 XBig12= 7.05D-13 4.46D-08. 3 vectors produced by pass 8 Test12= 8.06D-14 1.00D-09 XBig12= 5.54D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 1083 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.036 14.773 302.192 -1.359 -10.826 303.385 374.935 29.663 339.907 3.900 -16.303 352.266 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT107119S 2025-06-25T13:08:12.000 -19.02865 -19.02831 -18.97313 -18.96738 -18.94042 -18.86456 -14.30571 -14.18951 -14.17165 -14.14693 -10.21117 -10.10528 -10.10277 -10.09286 -10.09107 -10.08911 -10.08887 -10.07980 -10.06543 -10.05660 -10.05584 -10.05553 -10.04946 -10.04676 -1.11364 -1.07511 -1.00560 -0.99623 -0.98146 -0.95950 -0.95872 -0.89570 -0.88042 -0.81466 -0.74352 -0.71118 -0.70735 -0.70537 -0.68779 -0.67016 -0.63368 -0.62057 -0.57123 -0.54763 -0.54047 -0.53428 -0.52859 -0.51941 -0.50476 -0.49965 -0.49449 -0.48319 -0.47648 -0.47396 -0.47030 -0.46468 -0.46397 -0.46101 -0.44987 -0.42534 -0.41446 -0.40830 -0.40558 -0.39874 -0.39526 -0.38853 -0.38343 -0.37661 -0.37499 -0.37340 -0.36536 -0.36409 -0.36345 -0.36160 -0.36047 -0.35644 -0.35510 -0.34387 -0.33601 -0.33404 -0.32897 -0.32842 -0.32088 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2.86807 2.87640 2.87945 2.88444 2.88840 2.90130 2.90621 2.91348 2.91751 2.92495 2.93037 2.93745 2.94764 2.95246 2.95261 2.96730 2.97230 2.97688 2.98577 2.98966 2.99499 2.99907 3.00351 3.01528 3.02391 3.03699 3.04394 3.04703 3.05397 3.05608 3.06050 3.06740 3.07306 3.07696 3.09367 3.09745 3.10787 3.12409 3.12820 3.13656 3.14271 3.14836 3.15994 3.16148 3.16929 3.17566 3.18051 3.18383 3.19151 3.19651 3.20116 3.20628 3.21589 3.22255 3.22779 3.23491 3.24399 3.25528 3.25753 3.27110 3.27736 3.28424 3.29191 3.29634 3.30825 3.32009 3.32532 3.33205 3.33816 3.35157 3.35279 3.35523 3.36023 3.36535 3.37650 3.37895 3.38544 3.38925 3.39881 3.40190 3.41393 3.41726 3.42256 3.42543 3.42967 3.43312 3.43689 3.44204 3.44319 3.45096 3.45419 3.47046 3.47700 3.47769 3.48693 3.49327 3.50458 3.50809 3.52052 3.52378 3.53235 3.53873 3.54035 3.54896 3.55332 3.56626 3.56898 3.57297 3.58065 3.58619 3.58941 3.59947 3.60681 3.61794 3.62224 3.62546 3.62699 3.64490 3.66089 3.66736 3.68084 3.68843 3.69605 3.70904 3.71186 3.72375 3.72946 3.74160 3.74591 3.75176 3.76439 3.77098 3.79571 3.80005 3.80398 3.81574 3.83870 3.84572 3.85818 3.87239 3.87607 3.89778 3.90495 3.91393 3.91575 3.92507 3.92874 3.93832 3.94344 3.95359 3.95970 3.96416 3.99010 4.00546 4.01322 4.02411 4.04281 4.05823 4.06900 4.08965 4.09699 4.10641 4.11753 4.12481 4.13316 4.16162 4.17851 4.20042 4.20353 4.21560 4.22321 4.23515 4.24889 4.25143 4.25903 4.27928 4.29020 4.30222 4.31114 4.32414 4.34615 4.36050 4.36214 4.37117 4.37443 4.38744 4.41137 4.42021 4.43402 4.44054 4.46512 4.47200 4.49439 4.50652 4.52078 4.54580 4.56692 4.59539 4.62159 4.65196 4.66738 4.67664 4.69504 4.76225 4.78470 4.79760 4.82193 4.84788 4.89191 4.90162 4.91043 4.94254 4.95490 4.96869 4.98973 4.99913 5.00550 5.05262 5.08994 5.14364 5.19652 5.20094 5.21350 5.21568 5.21857 5.23248 5.25409 5.26939 5.28671 5.28758 5.31628 5.31956 5.33184 5.33489 5.33603 5.33849 5.34443 5.36546 5.37894 5.38012 5.39320 5.40343 5.40655 5.41291 5.41801 5.42315 5.44360 5.45506 5.46107 5.46473 5.49639 5.51202 5.51434 5.52749 5.53323 5.53919 5.54418 5.56191 5.57396 5.57790 5.59512 5.60026 5.60527 5.63451 5.63825 5.64113 5.65711 5.71250 5.75506 5.78693 5.79065 5.79922 5.82996 5.86190 5.86657 5.89228 5.89845 5.90928 5.92802 5.95297 5.95679 5.98211 6.00841 6.03009 6.05562 6.06704 6.11278 6.12195 6.14162 6.16366 6.19093 6.24338 6.26880 6.27672 6.36597 6.40029 6.41209 6.41593 6.42989 6.45588 6.46273 6.47277 6.51126 6.54265 6.60261 6.62695 6.64265 6.64873 6.66092 6.66466 6.86751 6.88224 6.90322 6.90777 6.91887 6.98188 7.01788 7.04164 7.08618 7.09276 7.12095 7.13830 7.20524 7.22424 7.26984 7.31278 7.32939 7.34790 7.41092 7.55014 7.72441 22.51167 22.52798 22.55026 22.56560 22.59129 22.60254 22.63296 22.64120 22.66335 22.72771 22.77964 22.95875 23.00927 24.14572 32.44256 32.58352 32.72858 32.81229 43.95943 44.05323 44.15197 44.24026 44.31814 44.35052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H O C C H H N H H C C C H H H H H O H H H C O O H O H H 0.304064 -0.437590 -0.073683 0.058494 0.122804 -0.693521 0.105666 0.144229 0.289909 -0.551792 0.051796 0.018322 0.070898 0.119801 0.180181 0.111844 0.120934 -0.136908 -0.218069 -0.181330 0.126721 0.123324 0.125509 0.141891 0.142194 0.032519 0.134371 0.130572 0.123559 -0.953667 0.239412 0.017487 0.023389 -0.111182 -0.260451 0.042158 0.062971 -0.009285 -0.193757 0.136478 0.078363 0.059038 0.094607 0.056247 0.102493 -0.627492 0.051201 0.058121 0.371959 0.859819 -0.444836 -0.427048 0.297269 -0.735070 0.368590 0.356476 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 30 31 32 35 38 39 40 46 50 51 52 54 C N C C N O C C N C C C O C C N C C C O C O O O 0.448293 -0.081114 0.049121 0.164159 -0.693521 -0.261883 0.242495 0.251101 0.180181 0.238645 0.098535 0.207172 -0.953667 0.151619 0.122615 -0.260451 0.128116 0.059589 0.245801 -0.255532 0.859819 -0.444836 -0.427048 -0.069211 0.00000 -4.01757523e+00 7.21392794e+00 3.42030180e+00 3.29035873e+02 1.47729474e+01 3.02191898e+02 -1.35876798e+00 -1.08259961e+01 3.03384578e+02 -6.3718 -0.9301 0.0006 0.0011 0.0012 11.0190 26.2628 28.2417 32.5295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8685 28.1744 32.3818 39.5639 45.3292 52.7212 55.7034 62.0395 64.5663 76.1069 81.5441 85.1029 89.3114 94.1481 98.3276 100.0604 107.4755 114.2826 120.7272 136.5145 137.9383 166.3120 182.6723 196.4062 204.9705 228.9196 241.3439 245.2073 249.4270 275.5836 294.5130 299.1373 319.5170 325.0316 346.4081 353.9640 363.4942 372.8554 376.2249 381.7368 409.6775 427.8944 431.4748 448.0159 464.7348 469.1319 539.1938 599.4918 646.6642 660.0528 666.8263 690.7053 711.6954 718.5488 763.2956 795.6161 830.7626 835.9301 853.9982 856.8388 872.2552 891.3542 894.3246 917.2598 959.5227 961.5479 964.5377 1023.3328 1032.7336 1054.2996 1057.0337 1071.8290 1084.6057 1084.8158 1094.6524 1096.3446 1098.6243 1103.4783 1118.2851 1138.6337 1148.5158 1151.9543 1175.2915 1191.4759 1199.9704 1212.7981 1219.5025 1240.5786 1253.3025 1263.9088 1277.2190 1280.8856 1287.3362 1291.9613 1299.6531 1309.9303 1323.1911 1336.5337 1348.7224 1353.8037 1370.8016 1382.4652 1396.8030 1404.0627 1419.8372 1435.5250 1437.3833 1448.3719 1450.0012 1458.6872 1461.5197 1462.0095 1465.4200 1465.8874 1473.5063 1473.7434 1482.3502 1485.5037 1486.4829 1488.3659 1490.5430 1491.0008 1494.7019 1500.3202 1501.7771 1511.9388 1519.9763 1587.6930 1665.3471 1998.6621 2418.3048 2840.4603 2865.3044 2943.5568 2962.4004 2964.3115 3019.7067 3023.5640 3060.7754 3070.6597 3072.0496 3077.5913 3080.7060 3084.9672 3090.2582 3097.9735 3099.8147 3155.4558 3170.4677 3193.9315 3200.7104 3202.7459 3206.1688 3206.5552 3209.0146 3225.5204 3229.1685 3262.2526 3391.5652 3740.9743 3782.7060 3807.4720 5.3124 6.3713 7.7736 6.3762 4.6737 4.4979 5.2136 4.3352 5.2541 4.5788 4.4439 4.9684 4.6357 6.5334 4.3207 4.9669 6.3025 6.3885 3.1606 4.1552 3.6402 4.6390 4.1638 2.9371 3.3111 1.8726 1.4139 1.6835 2.0023 1.8042 1.4612 1.5271 1.1689 2.1817 1.7145 1.6664 1.1219 1.2114 1.4695 1.4888 2.1453 2.7830 2.2893 2.1955 2.0853 2.8349 2.3135 2.6274 3.5172 12.7788 12.8115 3.8844 1.0448 3.2439 1.2382 1.3874 2.1183 1.3325 3.5022 1.3674 2.6409 2.3655 2.4519 6.1522 2.4314 2.1463 2.6798 1.9604 2.7650 1.6989 2.7366 2.0653 1.2904 1.3796 2.3767 2.1137 3.0733 1.8661 2.2436 1.4005 1.5108 1.4847 6.0191 1.7230 1.7242 1.3528 1.2592 1.2572 1.7133 1.3330 1.3957 1.7660 1.5579 1.4745 1.6103 1.1745 1.1164 1.1572 2.0777 1.7571 1.2345 15.9180 1.3050 1.2563 1.2981 1.1487 1.1365 1.1720 1.0854 1.0719 1.0733 1.5434 1.1153 1.2072 1.1107 1.1030 1.0597 1.0776 1.1044 1.0898 1.1026 2.6921 1.0765 1.1873 1.4142 1.5486 1.0786 1.5720 1.0811 1.2758 12.8726 1.0611 1.0879 1.0690 1.0695 1.0543 1.0590 1.0605 1.1024 1.1016 1.0926 1.0314 1.0946 1.0316 1.0323 1.0821 1.0633 1.0999 1.1069 1.1076 1.1086 1.1084 1.1084 1.1080 1.1076 1.0947 1.0922 1.1043 1.0639 1.0656 1.0643 1.0665 0.0021 0.0030 0.0048 0.0059 0.0057 0.0074 0.0095 0.0098 0.0129 0.0156 0.0174 0.0212 0.0218 0.0341 0.0246 0.0293 0.0429 0.0492 0.0271 0.0456 0.0408 0.0756 0.0819 0.0668 0.0820 0.0578 0.0485 0.0596 0.0734 0.0807 0.0747 0.0805 0.0703 0.1358 0.1212 0.1230 0.0873 0.0992 0.1226 0.1278 0.2121 0.3002 0.2511 0.2596 0.2654 0.3676 0.3963 0.5564 0.8666 3.2802 3.3564 1.0918 0.3118 0.9868 0.4251 0.5174 0.8614 0.5486 1.5049 0.5915 1.1838 1.1073 1.1554 3.0498 1.3189 1.1692 1.4689 1.2096 1.7375 1.1126 1.8015 1.3979 0.8944 0.9566 1.6779 1.4968 2.1855 1.3388 1.6531 1.0698 1.1741 1.1608 4.8986 1.4412 1.4628 1.1724 1.1034 1.1400 1.5856 1.2546 1.3414 1.7072 1.5212 1.4501 1.6025 1.1874 1.1516 1.2179 2.2267 1.8974 1.3667 17.9245 1.5002 1.4592 1.5418 1.3947 1.3834 1.4485 1.3445 1.3438 1.3507 1.9437 1.4112 1.5284 1.4209 1.4115 1.3719 1.4010 1.4377 1.4224 1.4433 3.5261 1.4171 1.5746 1.8792 2.0857 1.4682 2.3348 1.7666 3.0027 44.3547 5.0442 5.2622 5.4570 5.5301 5.4584 5.6894 5.7121 6.0846 6.1200 6.0751 5.7558 6.1205 5.7846 5.8080 6.1190 6.0196 6.4523 6.5558 6.6570 6.6914 6.6988 6.7128 6.7120 6.7203 6.7102 6.7102 6.9242 7.2101 8.7863 8.9729 9.1096 6.0271 2.1712 2.2220 8.8742 1.5499 14.1050 7.1941 1.2973 3.1847 0.0305 4.8748 3.3046 4.2402 2.1314 11.1731 1.4354 11.2842 0.4269 0.7977 3.0069 2.6776 5.7176 30.0039 10.3411 24.3723 10.3525 139.2868 352.8168 67.8278 1.9536 1.2459 19.2094 84.4271 2.5703 45.6263 53.4098 0.9573 33.2484 95.2159 104.3119 29.5189 26.2817 2.5683 1.1704 3.3385 11.1813 8.9128 15.3327 6.2852 83.5350 56.3716 28.6990 187.1687 3.5862 63.0663 5.0178 34.2394 66.3073 364.9426 0.8037 35.6291 68.6445 16.2613 15.4392 33.2931 80.1988 53.8790 14.7085 83.4790 5.7784 12.2203 24.9234 16.9923 29.7253 121.5099 61.7683 144.0077 199.1086 151.0705 4.7723 30.3923 14.3325 48.2449 27.5742 6.1308 23.8812 0.6085 10.3787 0.8757 71.8278 4.3143 8.9585 33.2794 12.0454 64.3319 25.7805 12.5552 39.4809 107.6784 9.7202 8.7969 1.1123 5.2558 8.3969 62.8373 0.6096 0.7285 0.8128 3.0215 4.4147 3.7545 5.2473 4.3883 15.0367 7.6793 9.9152 8.0235 22.9656 13.8610 46.5958 13.1196 21.5937 47.3597 24.2051 24.0202 15.0438 7.4124 125.4023 213.9667 4168.9810 1068.9303 353.0900 202.9942 177.6767 147.5032 159.9980 100.3540 53.5306 29.9225 19.2364 50.7627 7.5944 88.2267 11.0370 9.0189 49.8966 11.3729 13.8537 3.5005 4.2487 3.2354 3.7858 3.5148 2.3087 1.5854 8.6555 5.2916 5.3841 1109.3134 340.3877 144.8481 69.3561 0.03 -0.04 0.06 0.02 -0.06 0.05 0.02 -0.07 0.02 0.03 -0.05 0.02 0.01 -0.09 0.01 0.03 -0.03 0.04 0.03 -0.05 -0.00 0.03 -0.02 0.08 0.03 -0.03 -0.15 -0.01 -0.05 -0.11 -0.08 -0.02 -0.07 -0.03 -0.03 0.03 -0.10 -0.01 -0.13 -0.14 0.02 -0.05 -0.03 -0.02 0.13 0.04 -0.07 0.01 -0.07 -0.00 0.05 0.03 -0.04 0.21 0.02 -0.04 0.11 -0.12 0.04 0.17 0.11 -0.07 0.17 0.04 -0.03 0.29 -0.01 -0.02 0.21 0.03 -0.04 0.17 0.08 -0.08 0.08 -0.02 -0.02 0.05 -0.21 0.02 0.13 -0.11 0.03 0.16 -0.12 0.10 0.24 0.05 -0.11 0.02 0.02 -0.08 -0.03 -0.01 -0.05 -0.02 0.04 -0.10 -0.08 -0.01 -0.05 -0.04 -0.01 -0.02 -0.03 -0.03 -0.06 0.00 -0.01 -0.05 -0.02 -0.04 0.02 -0.04 -0.01 -0.03 -0.03 -0.04 0.06 -0.06 -0.03 0.03 -0.05 -0.07 0.02 -0.02 -0.04 -0.04 -0.02 0.01 -0.06 -0.03 0.00 -0.01 -0.04 -0.01 0.07 -0.09 -0.06 0.08 -0.06 -0.05 0.07 -0.05 -0.02 0.09 -0.11 -0.00 0.14 -0.09 0.01 0.14 -0.03 -0.01 0.14 -0.14 0.08 0.03 -0.04 0.13 0.08 -0.06 0.10 0.11 -0.08 0.02 -0.08 0.05 0.10 0.05 -0.05 0.05 0.03 -0.05 0.00 0.08 -0.08 0.04 0.12 -0.10 -0.04 0.08 -0.09 0.10 0.09 -0.08 0.02 0.16 -0.13 0.14 0.02 -0.03 -0.02 -0.03 0.14 -0.03 -0.02 0.12 0.00 -0.04 0.10 -0.02 -0.03 0.07 0.01 -0.04 0.13 0.03 -0.05 0.10 -0.02 -0.03 0.01 -0.06 -0.02 0.08 0.01 -0.04 0.07 -0.05 -0.03 -0.01 -0.05 -0.03 -0.00 0.03 -0.04 -0.01 -0.09 -0.03 0.00 -0.05 -0.03 -0.05 -0.03 -0.03 0.00 -0.05 -0.04 -0.05 -0.09 -0.02 0.02 -0.02 -0.04 0.01 0.05 -0.03 -0.00 0.05 -0.03 -0.00 0.03 -0.04 -0.05 -0.01 -0.10 0.08 0.01 -0.06 0.08 -0.04 -0.03 0.08 0.05 -0.02 0.08 0.05 -0.09 0.08 -0.06 0.01 0.05 -0.07 -0.04 0.11 -0.03 -0.01 0.06 -0.09 0.04 0.02 -0.09 -0.00 0.07 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