Gaussian 16 GINC-C0304 OSASU81 Checking optimization ES64L-G16RevC.02 1-Jul-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 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 FTS #pguess=read geom=checkpoint opt=(TS,calcfc,noeigen,NoFreeze) freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) scf=xqc 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:3.3239,-2.2404,.2503;2.608,-2.209,-.8912;3.3543,-1.4698,-1.7672;4.492,-1.0888,-1.1029;3.0196,-1.275,-2.7741;4.4722,-1.5761,.1775;5.3163,-.493,-1.4675;2.9721,-2.7546,1.1338;1.7096,-.3633,.0153;1.4868,.5288,.322;1.5385,1.397,-.7956;1.0383,2.7568,-.3966;2.5695,1.5258,-1.1425;.9747,.9877,-1.6414;-.4687,2.9426,-.4145;1.3612,2.9874,.6186;1.4292,3.5207,-1.0651;-.7676,4.2832,.1684;-1.1612,1.8958,.3945;-.9804,2.9071,-1.8155;-.4283,4.2992,1.1999;-1.8399,4.4492,.1231;-.2467,5.0406,-.4102;-2.2226,2.1294,.4113;-.7548,1.9104,1.4015;-1.0015,.9249,-.0655;-.7776,1.934,-2.2509;-.4866,3.6884,-2.3859;-2.0522,3.0788,-1.7922;.0053,-3.0909,-1.1779;-.6252,-2.079,-.465;-2.0445,-2.4874,-.1139;-.6788,-1.1242,-1.0322;-.0754,-1.833,.4612;-2.8438,-1.4139,.4818;-2.0196,-3.3758,.5395;-2.5466,-2.7938,-1.0362;-4.2501,-1.8181,.5277;-2.3499,-1.0333,1.7961;-5.1921,-.7742,1.0657;-4.545,-2.076,-.493;-4.3822,-2.7274,1.1363;-2.4738,-1.836,2.5392;-1.2919,-.7858,1.7451;-2.8735,-.1508,2.162;-5.0832,.4161,.2922;-6.2082,-1.1798,1.0137;-4.989,-.5635,2.1213;-5.7286,1.0471,.628;3.7836,.8208,1.8811;3.3403,.1384,2.7069;4.2506,1.5369,1.0976;-2.9195,-.2597,-1.0409;-3.1785,.1804,-1.8825;-4.0661,.4905,-1.6617;1.3535,-2.7227,-1.0947; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1880818/Gau-1859261.inp" -scrdir="/tmp/slurmtmp.1880818/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,calcfc,noeigen,NoFreeze) freq m0 1/5=1,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=4,74=-53,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=4/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-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 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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) 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 2 3 3 4 4 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 9 56 4 5 6 7 10 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 1.3478 1.3285 1.0811 1.3677 2.244 1.3709 1.3714 1.0789 1.3702 1.0804 0.9693 1.4161 2.7913 1.5028 1.0955 1.0958 1.5185 1.09 1.0878 2.8008 1.4921 1.4933 1.4919 1.0859 1.0859 1.0862 1.0869 1.086 1.0861 1.0852 1.0861 1.0858 2.2886 1.3892 1.4 1.518 1.1118 1.1048 1.465 1.1031 1.094 1.4639 1.4548 1.9122 1.5055 1.0933 1.1021 1.1009 1.0878 1.0894 1.4236 1.0953 1.0954 0.963 1.1593 1.1597 0.9844 0.9658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 3 3 9 2 2 4 3 3 6 1 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 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 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 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 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 6 8 8 3 9 56 9 56 56 4 5 5 6 7 7 4 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 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 55 113.6452 122.0311 124.3202 105.3793 83.6697 127.0919 91.8737 127.3597 90.1039 107.0128 121.7418 131.2449 109.9868 128.5126 121.5 103.9756 107.826 94.8172 110.2834 109.4564 110.8743 111.1853 106.9168 111.8154 106.4839 115.9693 109.8849 110.6526 106.2083 105.2734 108.4996 108.1868 107.7074 111.594 110.4003 108.9802 108.6345 109.4529 108.7652 108.5897 108.7979 110.2417 110.2352 110.1656 108.0901 108.6236 109.2063 110.3788 110.0161 110.471 109.5094 108.673 108.3419 110.4469 109.5642 110.2667 102.4139 110.3067 112.6771 111.504 107.6933 109.3459 105.1044 114.018 109.4254 108.0304 111.2001 107.3114 106.5128 124.0651 109.5486 111.9535 98.0554 111.7167 98.8341 125.0966 114.888 107.1592 111.1175 109.1704 107.4404 106.7701 112.3875 110.3227 110.6231 107.8814 108.0568 107.3901 109.7397 107.8639 111.2091 110.7767 110.3985 106.7919 107.8911 91.2412 91.0644 107.2308 163.9573 100.9497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A105 A106 A107 A108 2 19 51 2 2 19 51 2 9 26 50 56 9 26 50 56 10 33 52 30 10 33 52 30 31 10 10 10 31 10 10 10 -1 -1 -1 -1 -2 -2 -2 -2 190.8056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3252 182.3056 171.5957 186.3369 179.8312 178.2175 182.1684 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 D147 D148 D149 D150 6 6 6 8 8 8 2 8 1 1 9 9 56 56 1 1 3 3 56 56 1 3 9 2 2 5 5 3 7 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 30 30 30 33 33 33 34 34 34 30 32 34 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 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 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 2 2 6 6 3 3 3 3 3 3 10 10 10 10 10 10 30 30 30 4 4 4 4 6 6 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 32 32 32 32 32 32 32 32 32 33 33 33 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 9 56 3 9 56 4 4 4 5 4 5 4 5 11 50 11 50 11 50 31 31 31 6 7 6 7 1 1 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 35 36 37 35 36 37 35 36 37 26 26 26 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 0.1329 -90.0737 -175.3939 179.48 89.2734 3.9533 -0.1554 -179.4853 -0.0505 -179.8275 83.8982 -95.8788 175.4603 -4.3167 135.122 24.1666 29.4351 -81.5203 -97.8964 151.1482 71.255 -97.0135 -7.9196 -0.0418 -179.7569 179.706 -0.0091 0.1167 179.8553 173.1956 -69.0942 49.167 -84.5127 33.1975 151.4587 -76.6342 105.1483 172.3473 -5.8701 -83.3818 37.0383 156.8348 156.4572 -83.1227 36.6738 40.2767 160.6968 -79.5068 -36.0077 83.2406 -157.0849 173.0703 53.4953 -68.4656 50.6873 -68.8876 169.1515 -64.2677 176.1573 54.1964 33.3377 -62.4362 177.5777 57.6644 58.7858 -61.2002 178.8865 177.9717 57.9856 -61.9277 175.3459 55.5668 -64.9777 56.5261 -63.253 176.2026 -62.1486 178.0723 57.5278 62.5789 -58.1482 -177.9664 -179.525 59.748 -60.0703 -60.6359 178.637 58.8188 149.0189 -92.5287 29.4635 -164.5246 75.0887 -42.8265 -172.2572 62.5067 -53.0715 -48.9213 -174.1574 70.2644 64.7749 -60.4612 -176.0394 -159.7332 78.3901 -38.114 168.4947 -67.0006 66.0884 -67.2157 57.2889 -169.6221 48.9023 173.4069 -53.5041 -177.4378 -55.964 60.3293 57.9198 179.3937 -64.313 -75.569 45.9048 162.1982 -66.5804 53.8625 172.5426 56.7092 177.152 -64.1679 175.5204 -64.0367 54.6434 87.6781 -23.6675 -148.201 57.1266 177.898 -65.3164 -63.2455 57.5258 174.3114 -178.6757 -57.9043 58.8813 176.994 58.0 -60.083 -7.6005 60.3125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 1056 A 936 A 1480 1056 2358.8465457873 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. saddle point Step number 109 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04088 0.00026 0.00066 0.00102 0.00147 0.00176 0.00241 0.00276 0.00295 0.00313 0.00393 0.00426 0.00461 0.00462 0.00504 0.00565 0.00600 0.00675 0.00739 0.00888 0.00963 0.01082 0.01157 0.01268 0.01387 0.01449 0.01662 0.01723 0.01872 0.02030 0.02146 0.02271 0.02367 0.02546 0.02918 0.03161 0.03370 0.03489 0.03708 0.03899 0.03943 0.03987 0.04141 0.04190 0.04338 0.04400 0.04504 0.04557 0.04608 0.04620 0.04668 0.04746 0.04767 0.04822 0.04870 0.04947 0.05004 0.05217 0.05559 0.05618 0.05907 0.06123 0.06260 0.06358 0.06661 0.07397 0.07447 0.07708 0.07774 0.07869 0.08483 0.09282 0.09358 0.09956 0.09999 0.10526 0.10574 0.10689 0.11413 0.11546 0.11669 0.12257 0.12568 0.12589 0.13265 0.13439 0.13700 0.13915 0.13954 0.14712 0.14905 0.15675 0.16007 0.16597 0.16815 0.17232 0.17313 0.17700 0.17867 0.18021 0.18603 0.18704 0.19463 0.19987 0.21250 0.23586 0.24011 0.24803 0.25778 0.26438 0.26574 0.26912 0.28171 0.29545 0.29845 0.29914 0.30445 0.30497 0.30756 0.31076 0.31511 0.31975 0.32202 0.32320 0.32373 0.32793 0.33176 0.33703 0.33943 0.34092 0.34302 0.34617 0.34708 0.35042 0.35062 0.35315 0.35434 0.35449 0.35544 0.35562 0.35597 0.35616 0.35747 0.35888 0.36231 0.36332 0.36563 0.36981 0.37277 0.39332 0.39661 0.40641 0.43224 0.45060 0.46484 0.50324 0.51930 0.52167 0.52573 0.55211 0.93949 1.13204 3.470487786e-13 -1.50272163e-08 Linear search 1 2 0.00021531 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A105 A106 A107 A108 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 D147 D148 D149 D150 2.54959 2.50489 2.04231 2.58318 4.36659 2.14742 2.58934 2.03750 2.59044 2.04068 1.82956 2.67875 5.41845 2.83891 2.07089 2.07031 2.86832 2.05898 2.05577 8.03030 2.81995 2.82194 2.81994 2.05221 2.05243 2.05262 2.05383 2.05277 2.05315 2.05143 2.05271 2.05181 5.55405 2.60040 2.65470 2.88903 2.09358 2.10273 2.77272 2.08456 2.06598 2.76558 2.75142 3.64199 2.84524 2.06582 2.08260 2.08094 2.05715 2.06091 2.69112 2.06962 2.07045 1.81986 2.19149 2.19009 1.85988 1.82582 1.97495 2.12848 2.17975 1.84807 1.35493 2.19513 1.50372 2.23787 1.75163 1.86092 2.12419 2.29804 1.92159 2.24068 2.12091 1.81925 1.88022 1.50020 2.68089 1.91178 1.93172 1.93963 1.86461 1.95407 1.86021 2.02627 1.91828 1.93055 1.85028 1.83821 1.89416 1.45465 1.87936 1.94863 1.92826 1.90330 1.89712 1.90621 1.89760 1.89401 1.89926 1.92423 1.92416 1.92394 1.88834 1.90036 1.89964 1.92764 1.91990 1.92721 1.91072 1.89626 1.89064 1.92765 1.91257 1.92550 1.79673 1.97595 1.96138 1.95413 1.87725 1.86730 1.81811 1.97275 1.90190 1.90784 1.93434 1.88755 1.85564 1.43356 1.93364 1.93262 1.73574 1.94781 1.71628 2.17692 1.99932 1.87406 1.93992 1.90862 1.87233 1.86525 1.95913 1.91557 1.94000 1.88174 1.88774 1.87686 1.91695 1.88490 1.93727 1.93338 1.92550 1.86500 1.88227 1.51932 1.64691 1.60745 2.86417 1.75854 3.18765 3.50775 3.16623 3.01976 3.40922 3.54952 3.11033 3.19968 0.00243 -1.43421 -3.07400 3.13883 1.70219 0.06239 -0.00199 -3.13821 -0.00178 -3.13590 1.32426 -1.80986 3.07252 -0.06161 3.04796 0.32744 1.17304 -1.54748 -1.05492 2.50775 0.97649 -1.98552 -0.40904 0.00065 -3.13689 3.13373 -0.00380 0.00077 3.13864 2.84064 -1.39106 0.67235 -1.37390 0.67759 2.74100 -1.29258 1.88028 2.84441 -0.26592 -1.42220 0.67694 2.76821 2.76792 -1.41613 0.67514 0.73762 2.83676 -1.35515 -0.29156 1.78864 -2.40274 2.99991 0.91117 -1.21386 0.86452 -1.22422 2.93394 -1.14126 3.05319 0.92816 0.35934 -1.09301 3.09698 1.00317 1.02429 -1.06891 3.12047 3.10088 1.00768 -1.08613 3.02190 0.92632 -1.17542 0.94733 -1.14825 3.03319 -1.12357 3.06403 0.96229 1.10696 -0.99949 -3.09147 -3.11767 1.05907 -1.03291 -1.04291 3.13383 1.04184 2.11614 -2.25936 -0.04588 -1.71052 2.44141 0.40217 2.86931 0.71051 -1.31068 -1.23631 2.88807 0.86688 0.70828 -1.45053 2.81147 -2.51523 1.58165 -0.39627 2.72781 -1.38446 0.93479 -1.41453 0.75639 3.07563 0.61309 2.78401 -1.17993 -3.13942 -1.01620 1.01812 0.98152 3.10474 -1.14412 -1.33332 0.78990 2.82422 -1.25386 0.83841 2.91242 0.90896 3.00123 -1.20795 2.96246 -1.22845 0.84556 1.67656 -0.29275 -2.45106 0.99253 3.10273 -1.14148 -1.11167 0.99853 3.03751 -3.12851 -1.01831 1.02067 3.08015 0.99943 -1.06205 -0.05214 0.97231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00019 -0.00021 -0.00018 -0.00038 -0.00040 -0.00037 0.00018 0.00019 0.00033 0.00034 -0.00000 -0.00003 -0.00005 0.00002 -0.00002 -0.00003 -0.00002 -0.00005 -0.00006 0.00007 0.00004 0.00006 0.00001 0.00002 0.00002 0.00004 0.00006 0.00006 0.00005 0.00006 0.00006 -0.00002 0.00013 0.00013 0.00013 0.00012 0.00013 0.00012 0.00011 0.00012 0.00011 -0.00008 -0.00007 -0.00009 -0.00006 -0.00005 -0.00008 -0.00007 -0.00006 -0.00008 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00003 0.00005 0.00007 -0.00021 -0.00021 -0.00020 0.00012 0.00012 0.00012 0.00013 0.00013 0.00013 0.00012 0.00012 0.00011 -0.00014 -0.00015 -0.00014 -0.00004 -0.00006 0.00006 -0.00003 -0.00006 0.00007 -0.00003 -0.00006 0.00007 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 -0.00013 -0.00012 -0.00013 0.00005 0.00007 0.00007 0.00003 0.00004 0.00004 0.00010 0.00011 0.00011 0.00082 0.00087 0.00082 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00083 2.54958 2.50488 2.04231 2.58318 4.36669 2.14743 2.58934 2.03750 2.59044 2.04067 1.82957 2.67874 5.41860 2.83892 2.07089 2.07031 2.86832 2.05898 2.05577 8.03021 2.81995 2.82194 2.81993 2.05222 2.05242 2.05262 2.05383 2.05277 2.05315 2.05143 2.05271 2.05181 5.55311 2.60040 2.65464 2.88902 2.09359 2.10272 2.77272 2.08456 2.06598 2.76559 2.75143 3.64216 2.84524 2.06582 2.08260 2.08094 2.05715 2.06091 2.69112 2.06962 2.07045 1.81986 2.19149 2.19009 1.85987 1.82582 1.97495 2.12848 2.17975 1.84807 1.35500 2.19513 1.50378 2.23788 1.75154 1.86092 2.12419 2.29804 1.92159 2.24069 2.12091 1.81924 1.88023 1.50017 2.68080 1.91175 1.93171 1.93962 1.86461 1.95408 1.86024 2.02628 1.91825 1.93056 1.85027 1.83823 1.89415 1.45477 1.87935 1.94863 1.92828 1.90329 1.89713 1.90621 1.89760 1.89401 1.89926 1.92423 1.92416 1.92394 1.88834 1.90036 1.89965 1.92763 1.91988 1.92722 1.91071 1.89627 1.89064 1.92765 1.91257 1.92549 1.79671 1.97596 1.96139 1.95413 1.87724 1.86730 1.81810 1.97274 1.90191 1.90783 1.93434 1.88756 1.85564 1.43374 1.93363 1.93262 1.73562 1.94780 1.71624 2.17709 1.99933 1.87405 1.93991 1.90862 1.87233 1.86525 1.95911 1.91562 1.93999 1.88174 1.88774 1.87684 1.91696 1.88490 1.93727 1.93338 1.92549 1.86500 1.88227 1.51923 1.64700 1.60740 2.86405 1.75853 3.18789 3.50761 3.16622 3.01972 3.40939 3.54948 3.11032 3.19973 0.00243 -1.43429 -3.07403 3.13886 1.70213 0.06240 -0.00199 -3.13824 -0.00178 -3.13591 1.32435 -1.80978 3.07254 -0.06159 3.04780 0.32744 1.17289 -1.54747 -1.05508 2.50775 0.97671 -1.98530 -0.40883 0.00065 -3.13689 3.13374 -0.00380 0.00077 3.13864 2.84045 -1.39127 0.67217 -1.37428 0.67719 2.74063 -1.29240 1.88046 2.84474 -0.26558 -1.42221 0.67690 2.76816 2.76793 -1.41614 0.67511 0.73760 2.83671 -1.35522 -0.29149 1.78867 -2.40269 2.99992 0.91119 -1.21384 0.86457 -1.22416 2.93400 -1.14121 3.05325 0.92822 0.35932 -1.09289 3.09711 1.00330 1.02441 -1.06878 3.12059 3.10099 1.00780 -1.08601 3.02182 0.92625 -1.17552 0.94727 -1.14830 3.03312 -1.12364 3.06397 0.96220 1.10702 -0.99943 -3.09142 -3.11761 1.05913 -1.03285 -1.04286 3.13388 1.04189 2.11617 -2.25931 -0.04581 -1.71073 2.44120 0.40197 2.86944 0.71063 -1.31056 -1.23618 2.88820 0.86701 0.70840 -1.45041 2.81159 -2.51537 1.58150 -0.39641 2.72777 -1.38452 0.93485 -1.41457 0.75633 3.07570 0.61307 2.78396 -1.17985 -3.13939 -1.01617 1.01815 0.98157 3.10480 -1.14407 -1.33345 0.78977 2.82409 -1.25381 0.83848 2.91249 0.90898 3.00127 -1.20791 2.96256 -1.22834 0.84567 1.67738 -0.29188 -2.45024 0.99253 3.10273 -1.14147 -1.11167 0.99853 3.03751 -3.12850 -1.01830 1.02068 3.08012 0.99939 -1.06208 -0.05218 0.97148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000764 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.513364e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2 3 3 4 4 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 9 56 4 5 6 7 10 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 1.3492 1.3255 1.0807 1.367 2.3107 1.1364 1.3702 1.0782 1.3708 1.0799 0.9682 1.4175 2.8673 1.5023 1.0959 1.0956 1.5178 1.0896 1.0879 4.2495 1.4923 1.4933 1.4922 1.086 1.0861 1.0862 1.0868 1.0863 1.0865 1.0856 1.0862 1.0858 2.9391 1.3761 1.4048 1.5288 1.1079 1.1127 1.4673 1.1031 1.0933 1.4635 1.456 1.9273 1.5056 1.0932 1.1021 1.1012 1.0886 1.0906 1.4241 1.0952 1.0956 0.963 1.1597 1.1589 0.9842 0.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 3 3 9 2 2 4 3 3 6 1 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 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 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 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 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 6 8 8 3 9 56 9 56 56 4 5 5 6 7 7 4 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 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 55 113.156 121.9527 124.8905 105.8868 77.6319 125.7719 86.1568 128.2204 100.3608 106.6231 121.7072 131.668 110.0989 128.3818 121.5189 104.2351 107.7288 85.9549 153.6037 109.5367 110.6791 111.1324 106.8343 111.96 106.5824 116.0967 109.9091 110.6126 106.0134 105.3217 108.5272 83.3451 107.6796 111.6483 110.4814 109.0509 108.6967 109.2181 108.7243 108.5187 108.8196 110.2505 110.2462 110.2335 108.1938 108.8827 108.8411 110.4455 110.0022 110.4208 109.4762 108.6478 108.3258 110.446 109.5821 110.3228 102.9449 113.2136 112.3786 111.9635 107.5584 106.9884 104.17 113.0301 108.9709 109.3111 110.8294 108.1488 106.3203 82.1367 110.7894 110.7311 99.4505 111.6016 98.3357 124.728 114.5524 107.3754 111.1491 109.3559 107.2767 106.8709 112.2498 109.7544 111.1538 107.8159 108.1594 107.5359 109.8333 107.9968 110.9975 110.7746 110.3227 106.8566 107.8458 87.0508 94.3608 92.0999 164.1049 100.757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 A107 2 19 51 2 2 19 51 9 26 50 56 9 26 50 10 33 52 30 10 33 52 31 10 10 10 31 10 10 -1 -1 -1 -1 -2 -2 -2 182.6389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 200.9792 181.4116 173.0193 195.3338 203.3728 178.2088 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 D147 D148 D149 6 6 6 8 8 8 2 8 1 1 9 9 56 56 1 1 3 3 56 56 1 3 9 2 2 5 5 3 7 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 30 30 30 33 33 33 34 34 34 30 32 34 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 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 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 2 2 6 6 3 3 3 3 3 3 10 10 10 10 10 10 30 30 30 4 4 4 4 6 6 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 32 32 32 32 32 32 32 32 32 33 33 33 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 9 56 3 9 56 4 4 4 5 4 5 4 5 11 50 11 50 11 50 31 31 31 6 7 6 7 1 1 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 35 36 37 35 36 37 35 36 37 26 26 26 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 0.1392 -82.1743 -176.1275 179.8416 97.5281 3.5748 -0.1142 -179.8063 -0.1019 -179.6741 75.8747 -103.6975 176.0424 -3.5297 174.635 18.761 67.2102 -88.6638 -60.4427 143.6832 55.9488 -113.762 -23.4363 0.037 -179.7307 179.5498 -0.2179 0.0443 179.8307 162.7566 -79.7018 38.5231 -78.7186 38.8231 157.048 -74.0593 107.7319 162.9726 -15.2362 -81.4863 38.7857 158.6066 158.5899 -81.1382 38.6828 42.2625 162.5345 -77.6446 -16.7049 102.4813 -137.667 171.8824 52.2062 -69.549 49.5336 -70.1426 168.1022 -65.3891 174.9346 53.1795 20.5887 -62.625 177.4438 57.4775 58.6872 -61.244 178.7898 177.6671 57.7358 -62.2304 173.1422 53.0741 -67.3468 54.2782 -65.7899 173.7892 -64.3761 175.5558 55.1349 63.424 -57.2666 -177.1284 -178.6292 60.6802 -59.1816 -59.7543 179.5551 59.6933 121.246 -129.4516 -2.6288 -98.0056 139.8826 23.0425 164.3996 40.7092 -75.0964 -70.8353 165.4744 49.6688 40.5814 -83.109 161.0854 -144.1122 90.6217 -22.7044 156.2919 -79.3234 53.5595 -81.0469 43.3378 176.2208 35.1276 159.5123 -67.6047 -179.8753 -58.2238 58.3342 56.2372 177.8887 -65.5533 -76.3937 45.2577 161.8158 -71.8411 48.0375 166.8691 52.0793 171.9579 -69.2105 169.7366 -70.3848 48.4467 96.0596 -16.7736 -140.4353 56.8677 177.7732 -65.4018 -63.6941 57.2115 174.0364 -179.2502 -58.3446 58.4803 176.4797 57.2632 -60.8509 -2.9872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Matrix inversion Ethanol 24.852000 1.852593 C14H32N4O6 C1 1 C1 1 C1 1 0.2641071 0.1345063 0.1083638 -19.02673 -19.02624 -18.97055 -18.96753 -18.94022 -18.89510 -14.30606 -14.17365 -14.17362 -14.13867 -10.20988 -10.10396 -10.10285 -10.09305 -10.09124 -10.08998 -10.08943 -10.06874 -10.06615 -10.06400 -10.05663 -10.05474 -10.04568 -10.03920 -1.11187 -1.07330 -1.00376 -0.99650 -0.98165 -0.95952 -0.94274 -0.90922 -0.88544 -0.79656 -0.74303 -0.71282 -0.70747 -0.70612 -0.67612 -0.67476 -0.63303 -0.62548 -0.57083 -0.54786 -0.53019 -0.52573 -0.51872 -0.51735 -0.50135 -0.49577 -0.48451 -0.47755 -0.47399 -0.47353 -0.46890 -0.46381 -0.46289 -0.46244 -0.45022 -0.42774 -0.41509 -0.41150 -0.40244 -0.39794 -0.39230 -0.38868 -0.37958 -0.37245 -0.37105 -0.36609 -0.36545 -0.36475 -0.36307 -0.36085 -0.36070 -0.35626 -0.34700 -0.34530 -0.33604 -0.33111 -0.32717 -0.32664 -0.32099 -0.31752 -0.31367 -0.30107 -0.29612 -0.25919 -0.24754 -0.24281 -0.23842 -0.23714 -0.20402 -0.19428 -0.19233 -0.18300 0.01850 0.02220 0.02718 0.02906 0.03771 0.04213 0.04388 0.04969 0.06149 0.06427 0.06756 0.06826 0.07472 0.07568 0.08156 0.08551 0.08684 0.09555 0.09762 0.10071 0.10490 0.10693 0.11103 0.11499 0.11941 0.12318 0.12623 0.12853 0.13250 0.13311 0.13856 0.13955 0.14527 0.14650 0.14893 0.15477 0.15775 0.15872 0.16580 0.17119 0.17280 0.17445 0.18223 0.18855 0.19144 0.19670 0.20217 0.20797 0.21100 0.21200 0.22163 0.22565 0.23423 0.24391 0.24779 0.25063 0.25281 0.25617 0.26139 0.26497 0.26726 0.26766 0.27160 0.27354 0.27867 0.28323 0.28480 0.29352 0.29534 0.30088 0.30589 0.31196 0.31690 0.32525 0.32804 0.33338 0.33599 0.33819 0.34440 0.34626 0.34947 0.35127 0.35608 0.36084 0.36528 0.36724 0.37417 0.37646 0.37786 0.38119 0.38466 0.38762 0.39052 0.39274 0.39810 0.39883 0.40147 0.40462 0.40932 0.41222 0.41599 0.41965 0.42205 0.42524 0.42543 0.42987 0.43100 0.43583 0.43787 0.44093 0.44343 0.44800 0.44935 0.45036 0.45541 0.46140 0.46206 0.46673 0.46913 0.47207 0.47451 0.48115 0.48434 0.48655 0.49131 0.49719 0.49852 0.50134 0.50726 0.51121 0.51474 0.51989 0.52628 0.53164 0.53661 0.54102 0.54999 0.55530 0.55762 0.55913 0.56872 0.57278 0.58110 0.58671 0.59202 0.59983 0.60260 0.60711 0.61801 0.62296 0.62787 0.63193 0.63723 0.64249 0.64733 0.65320 0.65785 0.66312 0.66867 0.67525 0.67765 0.68399 0.69184 0.69857 0.70207 0.70997 0.71408 0.72660 0.73228 0.73305 0.74429 0.75361 0.76043 0.76898 0.77160 0.77831 0.78661 0.79266 0.79990 0.80723 0.81383 0.82181 0.82643 0.83399 0.83708 0.84824 0.84903 0.85393 0.85769 0.86615 0.86982 0.87326 0.87818 0.88474 0.89288 0.90175 0.90549 0.91633 0.92171 0.92585 0.93559 0.93847 0.94140 0.94699 0.95363 0.95815 0.96684 0.97453 0.97696 0.98400 0.98763 0.99317 0.99464 1.00412 1.00763 1.01980 1.02450 1.04100 1.04583 1.05182 1.06093 1.07067 1.07978 1.09646 1.09818 1.10571 1.11099 1.11640 1.12320 1.13466 1.14310 1.15103 1.15602 1.15926 1.16229 1.17075 1.18476 1.19710 1.19757 1.19993 1.20517 1.20994 1.22013 1.22994 1.23943 1.24634 1.26322 1.28416 1.29043 1.29915 1.31102 1.31904 1.32576 1.33507 1.34595 1.35515 1.36259 1.36788 1.37721 1.38263 1.39662 1.40129 1.41116 1.41235 1.42078 1.42902 1.43323 1.43663 1.43918 1.44190 1.45415 1.46583 1.46711 1.47779 1.48113 1.48820 1.49033 1.49583 1.50516 1.50828 1.51219 1.52313 1.52827 1.53294 1.53574 1.54142 1.54782 1.54954 1.56142 1.56405 1.56819 1.57171 1.57905 1.58274 1.58577 1.58997 1.59531 1.60232 1.60393 1.60948 1.61467 1.61952 1.62414 1.62968 1.63263 1.64016 1.64590 1.64836 1.65387 1.65924 1.66665 1.67591 1.67714 1.68053 1.68644 1.69110 1.69859 1.70479 1.70725 1.71465 1.72443 1.72946 1.74050 1.74800 1.75644 1.75837 1.76684 1.76901 1.77556 1.78740 1.79762 1.80116 1.80886 1.82337 1.82522 1.83616 1.84929 1.85549 1.86180 1.87216 1.87675 1.88422 1.89120 1.89894 1.91557 1.91931 1.92385 1.93001 1.93279 1.94022 1.95051 1.95453 1.96513 1.98113 1.98255 1.98863 2.00275 2.00483 2.01257 2.02141 2.03348 2.03532 2.04708 2.04789 2.06692 2.07617 2.07861 2.08893 2.09084 2.10064 2.10175 2.11370 2.12574 2.13498 2.14060 2.14720 2.15542 2.16294 2.16872 2.17054 2.17334 2.18057 2.18567 2.20462 2.21003 2.21809 2.22483 2.23091 2.24376 2.25006 2.25104 2.26144 2.26958 2.27977 2.28528 2.28807 2.29648 2.30237 2.30650 2.32476 2.32630 2.33220 2.34197 2.34497 2.35257 2.36209 2.36794 2.37450 2.38823 2.39563 2.40086 2.40264 2.41629 2.41779 2.42438 2.42697 2.43199 2.44195 2.44415 2.44679 2.45029 2.46481 2.46880 2.47452 2.48064 2.48657 2.49410 2.50145 2.50673 2.51458 2.51751 2.52282 2.53165 2.53750 2.54886 2.55076 2.55776 2.56154 2.57120 2.58006 2.58728 2.59430 2.59801 2.60213 2.60687 2.61272 2.61514 2.61949 2.63212 2.63885 2.64301 2.64829 2.65530 2.66559 2.66739 2.67454 2.68036 2.68379 2.69297 2.70063 2.70455 2.70824 2.71656 2.72480 2.72785 2.73278 2.73910 2.74796 2.75482 2.76366 2.76543 2.77800 2.77911 2.78341 2.78868 2.79134 2.80181 2.80777 2.80885 2.81753 2.82200 2.83079 2.83389 2.84845 2.85069 2.86290 2.87013 2.87506 2.88308 2.88864 2.89861 2.90330 2.90703 2.91337 2.91866 2.92690 2.93720 2.94796 2.95013 2.95694 2.96247 2.96824 2.97720 2.97898 2.98983 2.99250 2.99755 3.00478 3.01167 3.01771 3.02343 3.03035 3.03674 3.04283 3.05129 3.05691 3.06968 3.07206 3.07680 3.07858 3.09198 3.09512 3.09958 3.11197 3.11572 3.12224 3.13378 3.14015 3.15035 3.15558 3.16439 3.17166 3.17819 3.18462 3.18922 3.19761 3.20182 3.20678 3.21647 3.22076 3.22886 3.23535 3.23851 3.24386 3.26299 3.26752 3.27581 3.27707 3.28322 3.29578 3.30244 3.30610 3.32066 3.32517 3.33168 3.33830 3.34797 3.35098 3.36328 3.36788 3.37725 3.38085 3.38157 3.39223 3.39405 3.40070 3.41319 3.41613 3.41805 3.42594 3.42824 3.43585 3.43981 3.44542 3.44910 3.45759 3.46241 3.46323 3.47786 3.48643 3.49041 3.49746 3.50654 3.51478 3.51822 3.52002 3.52453 3.53219 3.54237 3.54565 3.55166 3.56088 3.57191 3.57593 3.57884 3.59020 3.59512 3.60094 3.60588 3.61001 3.61613 3.62483 3.63848 3.64165 3.64802 3.66556 3.67044 3.68373 3.69208 3.71001 3.71729 3.72541 3.72899 3.73408 3.74526 3.75555 3.77086 3.77363 3.78610 3.79791 3.80500 3.81888 3.84056 3.85089 3.85561 3.87281 3.89401 3.90509 3.90692 3.92240 3.92780 3.92968 3.93193 3.94301 3.94877 3.95023 3.95940 3.97278 4.00242 4.00697 4.01495 4.03569 4.05877 4.06118 4.07449 4.09443 4.09620 4.10895 4.12562 4.13609 4.15646 4.17260 4.17891 4.19976 4.20045 4.20334 4.22936 4.23971 4.24265 4.25517 4.26628 4.29588 4.30354 4.31267 4.33134 4.34644 4.35335 4.36387 4.37133 4.37337 4.38781 4.39872 4.41723 4.43120 4.44138 4.45345 4.46361 4.48848 4.49729 4.51787 4.52193 4.55578 4.56175 4.59665 4.62922 4.65325 4.66727 4.67634 4.68278 4.77061 4.78380 4.80106 4.85285 4.87993 4.89906 4.92148 4.93505 4.94910 4.96046 4.96609 4.98181 5.00278 5.05090 5.07082 5.13783 5.16069 5.21621 5.21813 5.22069 5.23598 5.24676 5.25465 5.25725 5.28803 5.28954 5.31715 5.33145 5.33247 5.33643 5.33889 5.34135 5.34932 5.36237 5.36840 5.37575 5.38159 5.39346 5.40173 5.40704 5.41059 5.42096 5.42964 5.45291 5.46195 5.47054 5.49435 5.50334 5.51532 5.52414 5.52668 5.53863 5.53946 5.54052 5.56640 5.58303 5.58589 5.59300 5.59527 5.61995 5.63348 5.63995 5.67576 5.71175 5.72827 5.78403 5.79131 5.81525 5.85439 5.86321 5.87781 5.89351 5.90077 5.90628 5.92272 5.95337 5.96438 5.97434 5.98346 6.01211 6.03534 6.05716 6.06480 6.11240 6.12128 6.14050 6.18824 6.24350 6.24708 6.27006 6.27933 6.40137 6.41850 6.41966 6.43384 6.44951 6.47622 6.50298 6.51234 6.55143 6.60021 6.61972 6.62718 6.65148 6.66363 6.66582 6.86470 6.87650 6.88091 6.90569 6.93163 6.98019 6.99503 7.00897 7.04351 7.10270 7.13534 7.18024 7.21444 7.22695 7.23804 7.30892 7.32158 7.34385 7.38606 7.54751 7.72131 22.51611 22.53043 22.54305 22.58304 22.59008 22.60852 22.62545 22.64881 22.66631 22.68866 22.75352 22.96360 22.98078 24.16383 32.41734 32.60097 32.73044 32.78014 43.97170 44.04130 44.14805 44.16118 44.26446 44.34543 1-A. 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0.2321825 0.1597875 0.1340660 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= 1037 1037 1037 1037 1037 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 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 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. 17060 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= 720000000 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= 0. 165 vectors produced by pass 0 Test12= 8.06D-14 1.00D-09 XBig12= 1.92D-01 1.60D-01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 8.06D-14 1.00D-09 XBig12= 1.09D-01 9.74D-02. 165 vectors produced by pass 2 Test12= 8.06D-14 1.00D-09 XBig12= 1.05D-03 3.46D-03. 165 vectors produced by pass 3 Test12= 8.06D-14 1.00D-09 XBig12= 2.04D-05 3.98D-04. 165 vectors produced by pass 4 Test12= 8.06D-14 1.00D-09 XBig12= 1.78D-07 2.81D-05. 161 vectors produced by pass 5 Test12= 8.06D-14 1.00D-09 XBig12= 6.23D-10 1.32D-06. 68 vectors produced by pass 6 Test12= 8.06D-14 1.00D-09 XBig12= 1.43D-12 5.51D-08. 2 vectors produced by pass 7 Test12= 8.06D-14 1.00D-09 XBig12= 4.36D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1056 with 171 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 364.069 27.652 339.772 -4.159 -29.143 367.387 -5.48763532e+00 8.85568478e+00 1.44310772e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 0.000000240 -0.000001598 0.000005687 -0.031042212 -0.012207750 -0.004987706 0.000004550 0.000008397 -0.000009158 -0.000016560 -0.000006123 -0.000007778 0.000004473 0.000004511 0.000000632 -0.000005038 -0.000002760 0.000007869 -0.000001948 0.000000887 -0.000002267 0.000007850 0.000004049 -0.000001833 -0.000005723 0.000000957 -0.000003583 0.000011859 0.000002176 -0.000002230 -0.000003920 -0.000010738 0.000000387 -0.000005516 0.000001090 0.000000702 0.000004452 0.000002666 0.000014640 0.000003452 0.000002315 -0.000002339 -0.000007983 0.000004522 0.000006705 0.000001620 0.000000469 0.000000339 0.000000101 -0.000001087 -0.000000086 -0.000000199 -0.000000447 -0.000002488 0.000002098 0.000002462 -0.000001532 0.000000006 -0.000000351 -0.000001745 -0.000000656 0.000000003 0.000001941 -0.000002423 -0.000001567 0.000001720 -0.000001411 -0.000000948 0.000000806 0.000001381 0.000000334 0.000000794 -0.000000979 -0.000000427 0.000000628 -0.000004507 0.000001713 -0.000000099 -0.000002119 0.000001075 0.000000873 -0.000001361 0.000000549 0.000001995 0.000000079 0.000000901 0.000001752 0.040101814 0.010415182 0.002364966 -0.000000882 0.000000012 -0.000001686 -0.000001281 -0.000001300 0.000000311 -0.000001134 0.000000051 0.000005405 0.000000062 0.000000473 -0.000001563 0.000008836 -0.000004958 -0.000003514 0.000000764 0.000000651 -0.000003134 -0.000000702 0.000002232 -0.000000259 -0.000004792 -0.000002824 0.000003831 -0.000000720 -0.000001409 0.000003800 0.000000461 -0.000001622 0.000002112 -0.000000756 -0.000001338 -0.000000284 0.000002255 -0.000000551 -0.000000482 0.000002054 -0.000000302 -0.000002190 0.000001715 0.000001312 -0.000000511 -0.000000542 -0.000002699 -0.000001116 0.000000945 -0.000000227 -0.000000381 0.000000885 -0.000001999 -0.000000758 -0.000001275 -0.000002352 0.000000468 -0.000000321 -0.000001499 0.000000925 -0.000009061 -0.000007987 -0.000002180 0.000002019 0.000002713 0.000000102 0.000003724 0.000006276 -0.000008426 -0.000005409 -0.000000450 0.000003120 0.000003612 0.000001330 -0.000001194 0.000000156 -0.000000413 -0.000000177 -0.009042032 0.001796417 0.002618186 0.040101814 0.004191539 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -1223.41359018606 -1223.41359078613 -0.000000600069 -1223.41359078668 -0.000000000551 -1223.41359078856 -0.000000001873 -1223.41359078957 -0.000000001015 -1223.41359078953 0.000000000039 -1223.41359079 6 1.218428019397e+03 -7.698831613026e+03 2.837970301142e+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) PT838431.100S Tue Jul 1 20:39:39 2025 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 0.436068 -0.178168 0.040878 0.139586 -0.699501 -0.262912 0.244769 0.234889 0.173661 0.240296 0.111048 0.216263 -0.853858 0.148049 0.204961 -0.301130 0.145255 0.076135 0.241524 -0.254750 0.839737 -0.428199 -0.439320 -0.075281 -0.00000 -19.02848 -19.02814 -18.97264 -18.96738 -18.94047 -18.86995 -14.30573 -14.18267 -14.17210 -14.14472 -10.21103 -10.10516 -10.10277 -10.09288 -10.09110 -10.08918 -10.08895 -10.07672 -10.06564 -10.05815 -10.05569 -10.05304 -10.05044 -10.04475 -1.11347 -1.07494 -1.00532 -0.99624 -0.98148 -0.95956 -0.95456 -0.89992 -0.88228 -0.81001 -0.74348 -0.71166 -0.70742 -0.70542 -0.68451 -0.67115 -0.63359 -0.62158 -0.57115 -0.54783 -0.53680 -0.53056 -0.52930 -0.51925 -0.50389 -0.49575 -0.49455 -0.48328 -0.47647 -0.47396 -0.47016 -0.46451 -0.46380 -0.46113 -0.45029 -0.42591 -0.41431 -0.40859 -0.40566 -0.39872 -0.39604 -0.38680 -0.38253 -0.37493 -0.37332 -0.37295 -0.36534 -0.36408 -0.36343 -0.36155 -0.36040 -0.35632 -0.35295 -0.34419 -0.33711 -0.33362 -0.32890 -0.32827 -0.32131 -0.31410 -0.31361 -0.29824 -0.29488 -0.25946 -0.24947 -0.24527 -0.24256 -0.24075 -0.19913 -0.19711 -0.17883 -0.17429 0.01117 0.02281 0.02438 0.02699 0.03704 0.04027 0.04339 0.04975 0.06122 0.06606 0.06643 0.07207 0.07242 0.07577 0.08254 0.08339 0.08781 0.09319 0.09760 0.10208 0.10627 0.10938 0.11166 0.11637 0.11940 0.12181 0.12497 0.12906 0.13085 0.13691 0.14077 0.14357 0.14474 0.14908 0.15154 0.15652 0.15716 0.16012 0.16914 0.17395 0.17942 0.18190 0.18645 0.18957 0.19112 0.20084 0.20567 0.21102 0.21968 0.22217 0.22931 0.23129 0.23877 0.24081 0.24645 0.24913 0.25434 0.26129 0.26345 0.26611 0.27041 0.27233 0.27287 0.27557 0.27874 0.28261 0.28612 0.29317 0.30159 0.30611 0.31003 0.31516 0.31934 0.32399 0.32936 0.33170 0.33621 0.34024 0.34378 0.34808 0.35327 0.35492 0.36124 0.36630 0.36907 0.37014 0.37472 0.37867 0.38193 0.38441 0.38708 0.38966 0.39184 0.39468 0.39947 0.40143 0.40178 0.40719 0.41309 0.41500 0.41600 0.42198 0.42316 0.42576 0.42737 0.43054 0.43317 0.43560 0.43921 0.44707 0.44928 0.45219 0.45683 0.45953 0.46211 0.46389 0.46644 0.47371 0.47612 0.48040 0.48215 0.48381 0.48751 0.49626 0.49901 0.50480 0.50548 0.50926 0.51902 0.52043 0.52742 0.53152 0.53266 0.53937 0.54711 0.54884 0.55493 0.56302 0.56422 0.57137 0.57517 0.58097 0.58489 0.59018 0.59734 0.60503 0.61030 0.61800 0.62319 0.62515 0.63276 0.63823 0.64577 0.65098 0.66204 0.66458 0.67028 0.67332 0.67630 0.67849 0.69315 0.69502 0.69553 0.70648 0.70760 0.71415 0.72025 0.73597 0.73755 0.74550 0.74832 0.75212 0.76886 0.77824 0.78012 0.79022 0.79648 0.80307 0.80694 0.81326 0.81721 0.83246 0.83554 0.84510 0.84660 0.85108 0.85354 0.86180 0.87328 0.87493 0.88006 0.88743 0.88840 0.89509 0.89778 0.89982 0.90800 0.91677 0.92231 0.92693 0.92943 0.94541 0.94569 0.95312 0.96044 0.96900 0.97970 0.98509 0.98716 0.98857 0.99448 1.00244 1.00745 1.01785 1.02080 1.02977 1.03748 1.04213 1.05035 1.05954 1.07921 1.08614 1.09292 1.10243 1.10989 1.11639 1.12079 1.13301 1.14289 1.14323 1.14781 1.15619 1.16457 1.16939 1.18648 1.18761 1.19373 1.19806 1.20033 1.20402 1.20821 1.21503 1.23230 1.23290 1.24408 1.25006 1.26914 1.27358 1.28588 1.29903 1.30881 1.32113 1.33316 1.33726 1.35040 1.36452 1.36775 1.38249 1.38792 1.39200 1.40230 1.40738 1.41388 1.41509 1.42019 1.42461 1.42988 1.43294 1.44402 1.44562 1.45766 1.46699 1.47156 1.48098 1.48720 1.49049 1.50658 1.50730 1.51106 1.51676 1.52191 1.52499 1.52894 1.53786 1.54257 1.54603 1.54701 1.55525 1.56129 1.56446 1.57175 1.57482 1.57829 1.58050 1.58914 1.59385 1.59689 1.60425 1.60866 1.61333 1.61595 1.62082 1.62556 1.63809 1.64144 1.64353 1.64757 1.65718 1.65921 1.67239 1.67473 1.67916 1.68271 1.68752 1.69816 1.70114 1.70412 1.70995 1.71776 1.72039 1.73093 1.73438 1.74781 1.75358 1.76186 1.77033 1.77929 1.78852 1.80006 1.80132 1.80591 1.81134 1.81367 1.84195 1.84524 1.85293 1.85908 1.86208 1.86882 1.88023 1.88516 1.88897 1.90195 1.91329 1.92257 1.92987 1.93503 1.93790 1.94571 1.95105 1.95596 1.96558 1.97870 1.98762 2.00016 2.00093 2.00969 2.01181 2.02808 2.03857 2.04507 2.05596 2.06026 2.06404 2.07081 2.08106 2.08920 2.09074 2.10621 2.11105 2.11291 2.12698 2.13228 2.14443 2.14527 2.15230 2.16118 2.16548 2.16915 2.17896 2.18480 2.19085 2.20503 2.21064 2.21309 2.23633 2.23906 2.24359 2.25507 2.26917 2.27047 2.27759 2.28442 2.28670 2.29768 2.30201 2.30604 2.31594 2.32384 2.32853 2.33742 2.33998 2.34869 2.35521 2.35678 2.36611 2.38040 2.38150 2.39613 2.40457 2.40943 2.41485 2.42040 2.42546 2.43193 2.43608 2.44278 2.44854 2.45798 2.46040 2.47127 2.47595 2.48093 2.48862 2.49901 2.50013 2.50864 2.52264 2.52781 2.53194 2.53395 2.54145 2.55234 2.55593 2.55916 2.56838 2.57458 2.58882 2.59496 2.60224 2.60898 2.61063 2.62094 2.62582 2.62813 2.63267 2.63754 2.64606 2.64812 2.65661 2.66155 2.66921 2.67233 2.67605 2.68043 2.68799 2.69495 2.69578 2.70317 2.70649 2.71307 2.71574 2.72142 2.73214 2.73691 2.74341 2.75451 2.75593 2.76442 2.77095 2.77825 2.77987 2.78509 2.79410 2.79548 2.80327 2.80708 2.81350 2.82149 2.82890 2.83845 2.84601 2.85239 2.85608 2.86378 2.86868 2.87698 2.88240 2.88494 2.89246 2.90314 2.90634 2.91442 2.91829 2.92598 2.93119 2.93939 2.94825 2.95326 2.95492 2.96946 2.97359 2.97830 2.98641 2.99032 2.99535 2.99987 3.00355 3.01491 3.02513 3.03926 3.04560 3.04846 3.05538 3.05833 3.06296 3.06795 3.07248 3.07868 3.09494 3.09793 3.10774 3.12516 3.12872 3.13784 3.14357 3.15035 3.16071 3.16233 3.17138 3.17616 3.18255 3.18559 3.19195 3.19548 3.20192 3.20610 3.21592 3.22432 3.22991 3.23574 3.24325 3.25594 3.25990 3.26988 3.27778 3.28786 3.29098 3.29742 3.30912 3.31985 3.32579 3.33216 3.33920 3.35294 3.35315 3.35590 3.36045 3.36647 3.37682 3.38045 3.38599 3.38930 3.40145 3.40464 3.41383 3.41769 3.42303 3.42654 3.43202 3.43444 3.43726 3.44354 3.44540 3.45241 3.45645 3.47226 3.47447 3.47853 3.48842 3.49743 3.50509 3.51184 3.52034 3.52524 3.53265 3.54025 3.54111 3.55003 3.55432 3.56703 3.56994 3.57427 3.58228 3.58646 3.59182 3.59967 3.60665 3.61768 3.62321 3.62696 3.62900 3.64466 3.66269 3.66820 3.68415 3.68759 3.69454 3.71019 3.71202 3.72381 3.73019 3.74219 3.74630 3.75857 3.76403 3.77107 3.79574 3.80016 3.80437 3.81758 3.83971 3.84512 3.86141 3.87290 3.88035 3.89985 3.90505 3.91620 3.91872 3.92513 3.92974 3.93863 3.94319 3.95269 3.95986 3.96410 3.99269 4.00726 4.01561 4.02433 4.04372 4.05922 4.06928 4.08876 4.09635 4.10847 4.12266 4.12713 4.13915 4.16130 4.17935 4.20082 4.20323 4.21797 4.22550 4.23561 4.24852 4.25158 4.25847 4.28096 4.29077 4.30224 4.31138 4.32417 4.34646 4.36076 4.36248 4.37145 4.37640 4.38793 4.41216 4.42366 4.43337 4.43990 4.46519 4.47148 4.49300 4.50536 4.52040 4.54580 4.56479 4.59362 4.62491 4.64945 4.66652 4.67725 4.69351 4.75661 4.78452 4.79210 4.82487 4.84854 4.89435 4.90108 4.91468 4.94638 4.95521 4.96890 4.98901 4.99922 5.00637 5.05657 5.08891 5.14273 5.19668 5.20810 5.21414 5.21732 5.22069 5.23513 5.25408 5.27003 5.28693 5.28782 5.31622 5.32193 5.33232 5.33511 5.33686 5.33896 5.34629 5.36568 5.38011 5.38065 5.39328 5.40356 5.40729 5.41559 5.41764 5.42473 5.44849 5.45546 5.46371 5.46592 5.49649 5.51380 5.51695 5.52800 5.53364 5.54244 5.54491 5.56084 5.56992 5.58090 5.59483 5.60057 5.60409 5.63444 5.63616 5.64074 5.66721 5.71648 5.76996 5.78851 5.79108 5.81908 5.84450 5.86211 5.86658 5.89189 5.89900 5.90870 5.92895 5.95314 5.95702 5.98202 6.00829 6.02917 6.05436 6.06818 6.10849 6.11666 6.14173 6.15958 6.19293 6.24405 6.26898 6.27700 6.40105 6.41312 6.41630 6.43009 6.45641 6.45787 6.46572 6.47522 6.51203 6.54294 6.60290 6.62778 6.64636 6.65082 6.66349 6.67026 6.86744 6.88217 6.90518 6.91791 6.91986 6.98263 7.01840 7.04214 7.08152 7.09517 7.13759 7.14972 7.20595 7.22478 7.27117 7.31270 7.34551 7.36536 7.41276 7.55037 7.72480 22.51147 22.52840 22.55067 22.56897 22.59069 22.60201 22.63194 22.64115 22.66389 22.72657 22.77385 22.95947 23.01097 24.14659 32.44336 32.60422 32.72886 32.81321 43.96013 44.05303 44.15261 44.25745 44.31787 44.35076 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 0.304503 -0.472297 -0.075269 0.054108 0.119323 -0.695972 0.103652 0.140283 0.290322 -0.552738 0.052751 0.017704 0.070980 0.118722 0.180547 0.111973 0.121108 -0.136859 -0.219901 -0.179929 0.126741 0.123216 0.125559 0.142128 0.142133 0.035342 0.133417 0.130749 0.123170 -0.936822 0.242101 0.011376 0.027790 -0.106517 -0.260346 0.044878 0.063614 -0.007608 -0.192980 0.135787 0.077889 0.059239 0.094789 0.055496 0.102505 -0.627630 0.051251 0.058188 0.372053 0.859761 -0.445020 -0.427333 0.297687 -0.735849 0.368795 0.381439 -0.00000 -4.31309277e+00 7.22296149e+00 3.28406643e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.9628 18.3589 8.3473 22.9545 -160.6950 -104.8987 -166.3500 8.3406 -26.5794 -22.4232 -16.7137 39.0825 -22.3688 8.3406 -26.5794 -22.4232 -205.3807 241.7620 118.9893 -99.7828 48.9826 59.9487 -36.2020 77.4340 26.3668 0.9379 -6005.8616 -3050.1423 -2244.5821 266.8224 -521.3198 -45.3760 -146.3976 -59.9323 -184.9045 -1595.4795 -1268.0156 -1019.2209 -59.2648 -15.5914 49.1160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1223.4135908 4.23E-9 4.247E-6 -7.616201,20.480299,-12.864098,9.4504645,-23.8887266,-19.0546403 C01 [X(C14H32N4O6)] -3.1279587 8.2691127 1.8430093 -0.000002604 -0.000002407 0.000002544 -0.000004687 -0.000004620 0.000003453 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-0.000000420 -0.000003479 -0.000003235 -0.000005017 0.000003250 0.000001478 -0.000000282 0.000006717 -0.000004942 0.000000995 0.000002856 -0.000005079 -0.000002446 0.000004004 -0.000002463 -0.000002412 0.000000279 -0.000003360 0.000006217 0.000005128 -0.000004930 0.000001214 0.000005544 -0.000005225 0.000000964 0.000005660 -0.000002640 0.000005373 0.000005239 -0.000000166 0.000003654 0.000002064 -0.000001795 0.000007928 0.000004020 -0.000003594 0.000005461 0.000006069 -0.000003419 0.000006574 0.000006682 -0.000002656 0.000003955 0.000003311 0.000001630 0.000002308 0.000004760 0.000000697 0.000005502 0.000001704 0.000001750 0.000009067 0.000003997 -0.000001394 0.000010759 0.000005694 0.000000166 0.000009231 0.000003816 0.000001655 0.000009991 0.000002029 0.000006198 0.000002329 -0.000003730 -0.000001382 0.000000297 -0.000001014 0.000002036 -0.000003055 -0.000000522 0.000002043 -0.000000216 -0.000002484 -0.000000127 0.000006299 0.000002016 0.000000190 0.000004039 0.000002607 -0.000004589 -0.000004965 0.000002216 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:2.1343,-2.4898,.3673;2.1074,-2.2076,-.9518;3.3317,-1.6753,-1.2455;4.0438,-1.6605,-.075;3.5846,-1.352,-2.2426;3.2854,-2.1753,.9443;5.0508,-1.3084,.0928;1.2857,-2.9238,.8768;1.6192,-.1605,.0024;1.5449,.779,.2241;1.5674,1.5118,-.9891;1.0414,2.8983,-.7484;2.5942,1.6212,-1.3562;1.0081,.9922,-1.7749;-.4692,3.0449,-.7266;1.3931,3.2665,.2148;1.385,3.5784,-1.5248;-.7833,4.434,-.2811;-1.1031,2.0756,.2161;-1.0333,2.8417,-2.093;-.4092,4.569,.7295;-1.8608,4.5683,-.3041;-.3027,5.1358,-.9566;-2.1628,2.3085,.2805;-.6331,2.1741,1.1904;-.9665,1.0695,-.1707;-.8329,1.8261,-2.42;-.572,3.556,-2.769;-2.1059,3.0042,-2.0472;.0188,-2.3585,-2.3816;-.8071,-1.5199,-1.6686;-1.7575,-2.2645,-.7308;-1.4232,-.8755,-2.3263;-.2315,-.8008,-1.0444;-2.3695,-1.3918,.2775;-1.2114,-3.0945,-.2517;-2.5591,-2.7219,-1.3169;-3.6285,-1.96,.7611;-1.4417,-1.1371,1.3703;-4.3319,-1.1283,1.8006;-4.2833,-2.0872,-.105;-3.4725,-2.9615,1.1939;-1.2954,-2.0227,2.0081;-.4707,-.8513,.9694;-1.7909,-.3183,2.0004;-4.5771,.178,1.2892;-5.2723,-1.6288,2.0548;-3.7428,-1.0717,2.7226;-5.0753,.6661,1.9533;2.5677,.0438,2.7999;1.5241,-.4127,3.0175;3.6077,.5234,2.6219;-3.1014,-.0357,-.8799;-3.6996,.5052,-1.4441;-4.4189,.6842,-.8244;1.2113,-2.3315,-1.6394; Gaussian 16 GINC-C0304 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:2.6428,-2.0168,-.1787;2.4895,-1.5405,-1.4317;3.5904,-.7679,-1.6756;4.3611,-.8152,-.5437;3.7257,-.2543,-2.6139;3.7606,-1.6047,.4024;5.3057,-.3271,-.3548;1.909,-2.6634,.2811;1.7341,.2185,-.1376;1.5216,1.0852,.2379;1.35,1.9917,-.8382;.6212,3.2132,-.3549;2.3208,2.3306,-1.2172;.8357,1.5137,-1.6792;-.8889,3.0948,-.2575;.9667,3.4807,.6432;.8012,4.0549,-1.0201;-1.397,4.323,.4209;-1.2976,1.8963,.534;-1.4952,3.0147,-1.6187;-.9886,4.36,1.4265;-2.4813,4.2735,.4571;-1.0794,5.1933,-.1461;-2.3751,1.9321,.672;-.791,1.9199,1.4946;-1.0231,1.0013,-.0175;-1.1526,2.112,-2.115;-1.1987,3.894,-2.1833;-2.575,2.9827,-1.5101;.3695,-1.8199,-2.7946;-.5365,-1.2564,-1.9256;-1.2938,-2.2895,-1.091;-1.2885,-.6316,-2.4468;-.0484,-.5563,-1.2116;-1.9766,-1.7025,.0675;-.5915,-3.0788,-.7739;-2.0446,-2.7795,-1.7166;-3.0943,-2.5457,.4938;-1.0373,-1.4675,1.1548;-3.8586,-2.0191,1.6793;-3.7715,-2.6457,-.3586;-2.7511,-3.5611,.7503;-.7101,-2.4039,1.6329;-.1523,-.9612,.7735;-1.4759,-.8291,1.9226;-4.344,-.7101,1.3986;-4.6876,-2.7062,1.8798;-3.2311,-2.0078,2.5774;-4.8733,-.4241,2.1505;2.8064,.1415,2.6212;1.8664,-.5147,2.7964;3.7415,.8132,2.4891;-2.9891,-.327,-.8254;-3.7008,.1854,-1.2722;-4.4003,.14,-.6072;1.5849,-1.7062,-2.0993; 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 2 3 3 4 4 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 9 56 4 5 6 7 10 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 1.3492 1.3255 1.0807 1.367 2.3107 1.1364 1.3702 1.0782 1.3708 1.0799 0.9682 1.4175 2.8673 1.5023 1.0959 1.0956 1.5178 1.0896 1.0879 4.2495 1.4923 1.4933 1.4922 1.086 1.0861 1.0862 1.0868 1.0863 1.0865 1.0856 1.0862 1.0858 2.9391 1.3761 1.4048 1.5288 1.1079 1.1127 1.4673 1.1031 1.0933 1.4635 1.456 1.9273 1.5056 1.0932 1.1021 1.1012 1.0886 1.0906 1.4241 1.0952 1.0956 0.963 1.1597 1.1589 0.9842 0.9662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 3 3 9 2 2 4 3 3 6 1 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 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 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 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 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 6 8 8 3 9 56 9 56 56 4 5 5 6 7 7 4 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 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 55 113.156 121.9527 124.8905 105.8868 77.6319 125.7719 86.1568 128.2204 100.3608 106.6231 121.7072 131.668 110.0989 128.3818 121.5189 104.2351 107.7288 85.9549 153.6037 109.5367 110.6791 111.1324 106.8343 111.96 106.5824 116.0967 109.9091 110.6126 106.0134 105.3217 108.5272 83.3451 107.6796 111.6483 110.4814 109.0509 108.6967 109.2181 108.7243 108.5187 108.8196 110.2505 110.2462 110.2335 108.1938 108.8827 108.8411 110.4455 110.0022 110.4208 109.4762 108.6478 108.3258 110.446 109.5821 110.3228 102.9449 113.2136 112.3786 111.9635 107.5584 106.9884 104.17 113.0301 108.9709 109.3111 110.8294 108.1488 106.3203 82.1367 110.7894 110.7311 99.4505 111.6016 98.3357 124.728 114.5524 107.3754 111.1491 109.3559 107.2767 106.8709 112.2498 109.7544 111.1538 107.8159 108.1594 107.5359 109.8333 107.9968 110.9975 110.7746 110.3227 106.8566 107.8458 87.0508 94.3608 92.0999 164.1049 100.757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A105 A106 A107 A108 2 19 51 2 2 19 51 2 9 26 50 56 9 26 50 56 10 33 52 30 10 33 52 30 31 10 10 10 31 10 10 10 -1 -1 -1 -1 -2 -2 -2 -2 182.6389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 200.9792 181.4116 173.0193 195.3338 203.3728 178.2088 183.3282 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 D147 D148 D149 D150 6 6 6 8 8 8 2 8 1 1 9 9 56 56 1 1 3 3 56 56 1 3 9 2 2 5 5 3 7 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 30 30 30 33 33 33 34 34 34 30 32 34 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 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 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 2 2 6 6 3 3 3 3 3 3 10 10 10 10 10 10 30 30 30 4 4 4 4 6 6 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 32 32 32 32 32 32 32 32 32 33 33 33 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 9 56 3 9 56 4 4 4 5 4 5 4 5 11 50 11 50 11 50 31 31 31 6 7 6 7 1 1 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 35 36 37 35 36 37 35 36 37 26 26 26 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 0.1392 -82.1743 -176.1275 179.8416 97.5281 3.5748 -0.1142 -179.8063 -0.1019 -179.6741 75.8747 -103.6975 176.0424 -3.5297 174.635 18.761 67.2102 -88.6638 -60.4427 143.6832 55.9488 -113.762 -23.4363 0.037 -179.7307 179.5498 -0.2179 0.0443 179.8307 162.7566 -79.7018 38.5231 -78.7186 38.8231 157.048 -74.0593 107.7319 162.9726 -15.2362 -81.4863 38.7857 158.6066 158.5899 -81.1382 38.6828 42.2625 162.5345 -77.6446 -16.7049 102.4813 -137.667 171.8824 52.2062 -69.549 49.5336 -70.1426 168.1022 -65.3891 174.9346 53.1795 20.5887 -62.625 177.4438 57.4775 58.6872 -61.244 178.7898 177.6671 57.7358 -62.2304 173.1422 53.0741 -67.3468 54.2782 -65.7899 173.7892 -64.3761 175.5558 55.1349 63.424 -57.2666 -177.1284 -178.6292 60.6802 -59.1816 -59.7543 179.5551 59.6933 121.246 -129.4516 -2.6288 -98.0056 139.8826 23.0425 164.3996 40.7092 -75.0964 -70.8353 165.4744 49.6688 40.5814 -83.109 161.0854 -144.1122 90.6217 -22.7044 156.2919 -79.3234 53.5595 -81.0469 43.3378 176.2208 35.1276 159.5123 -67.6047 -179.8753 -58.2238 58.3342 56.2372 177.8887 -65.5533 -76.3937 45.2577 161.8158 -71.8411 48.0375 166.8691 52.0793 171.9579 -69.2105 169.7366 -70.3848 48.4467 96.0596 -16.7736 -140.4353 56.8677 177.7732 -65.4018 -63.6941 57.2115 174.0364 -179.2502 -58.3446 58.4803 176.4797 57.2632 -60.8509 -2.9872 55.709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01456 0.00028 0.00058 0.00083 0.00126 0.00173 0.00202 0.00209 0.00257 0.00263 0.00371 0.00385 0.00401 0.00411 0.00473 0.00496 0.00526 0.00633 0.00655 0.00854 0.00951 0.01030 0.01082 0.01130 0.01213 0.01264 0.01470 0.01655 0.01763 0.01800 0.01981 0.02162 0.02330 0.02446 0.02755 0.03043 0.03212 0.03499 0.03691 0.03793 0.03920 0.03977 0.04052 0.04165 0.04294 0.04382 0.04499 0.04549 0.04604 0.04627 0.04649 0.04679 0.04777 0.04821 0.04896 0.04958 0.05010 0.05327 0.05472 0.05697 0.05797 0.06024 0.06149 0.06251 0.06672 0.06988 0.07323 0.07536 0.07639 0.07809 0.08061 0.08295 0.08984 0.09850 0.09970 0.10007 0.10577 0.10805 0.11040 0.11406 0.11661 0.11820 0.12464 0.12479 0.13110 0.13291 0.13601 0.13861 0.14126 0.14614 0.14999 0.15530 0.15888 0.16594 0.16719 0.16860 0.17295 0.17543 0.17675 0.17933 0.18495 0.18788 0.19148 0.20446 0.21326 0.22802 0.23780 0.24695 0.25660 0.25738 0.27054 0.27213 0.27612 0.28739 0.29600 0.29767 0.30580 0.30622 0.31068 0.31419 0.31596 0.31950 0.32323 0.32379 0.32517 0.32790 0.33144 0.33571 0.33618 0.33846 0.34170 0.34454 0.34728 0.34878 0.35106 0.35353 0.35396 0.35460 0.35490 0.35505 0.35533 0.35575 0.35646 0.35786 0.36221 0.36422 0.36755 0.37145 0.37180 0.40135 0.40801 0.41575 0.43571 0.45060 0.46922 0.50013 0.51895 0.52156 0.52982 0.55780 0.95334 1.14469 R35 R6 A57 R5 R34 1 0.85705 -0.47427 -0.05951 0.05621 -0.04311 A70 D100 A104 A4 A8 Angle between quadratic step and forces= 81.35 degrees. 1 2 0.00024793 0.00000012 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A105 A106 A107 A108 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 D147 D148 D149 D150 2.54959 2.50489 2.04231 2.58318 4.36659 2.14742 2.58934 2.03750 2.59044 2.04068 1.82956 2.67875 5.41845 2.83891 2.07089 2.07031 2.86832 2.05898 2.05577 8.03030 2.81995 2.82194 2.81994 2.05221 2.05243 2.05262 2.05383 2.05277 2.05315 2.05143 2.05271 2.05181 5.55405 2.60040 2.65470 2.88903 2.09358 2.10273 2.77272 2.08456 2.06598 2.76558 2.75142 3.64199 2.84524 2.06582 2.08260 2.08094 2.05715 2.06091 2.69112 2.06962 2.07045 1.81986 2.19149 2.19009 1.85988 1.82582 1.97495 2.12848 2.17975 1.84807 1.35493 2.19513 1.50372 2.23787 1.75163 1.86092 2.12419 2.29804 1.92159 2.24068 2.12091 1.81925 1.88022 1.50020 2.68089 1.91178 1.93172 1.93963 1.86461 1.95407 1.86021 2.02627 1.91828 1.93055 1.85028 1.83821 1.89416 1.45465 1.87936 1.94863 1.92826 1.90330 1.89712 1.90621 1.89760 1.89401 1.89926 1.92423 1.92416 1.92394 1.88834 1.90036 1.89964 1.92764 1.91990 1.92721 1.91072 1.89626 1.89064 1.92765 1.91257 1.92550 1.79673 1.97595 1.96138 1.95413 1.87725 1.86730 1.81811 1.97275 1.90190 1.90784 1.93434 1.88755 1.85564 1.43356 1.93364 1.93262 1.73574 1.94781 1.71628 2.17692 1.99932 1.87406 1.93992 1.90862 1.87233 1.86525 1.95913 1.91557 1.94000 1.88174 1.88774 1.87686 1.91695 1.88490 1.93727 1.93338 1.92550 1.86500 1.88227 1.51932 1.64691 1.60745 2.86417 1.75854 3.18765 3.50775 3.16623 3.01976 3.40922 3.54952 3.11033 3.19968 0.00243 -1.43421 -3.07400 3.13883 1.70219 0.06239 -0.00199 -3.13821 -0.00178 -3.13590 1.32426 -1.80986 3.07252 -0.06161 3.04796 0.32744 1.17304 -1.54748 -1.05492 2.50775 0.97649 -1.98552 -0.40904 0.00065 -3.13689 3.13373 -0.00380 0.00077 3.13864 2.84064 -1.39106 0.67235 -1.37390 0.67759 2.74100 -1.29258 1.88028 2.84441 -0.26592 -1.42220 0.67694 2.76821 2.76792 -1.41613 0.67514 0.73762 2.83676 -1.35515 -0.29156 1.78864 -2.40274 2.99991 0.91117 -1.21386 0.86452 -1.22422 2.93394 -1.14126 3.05319 0.92816 0.35934 -1.09301 3.09698 1.00317 1.02429 -1.06891 3.12047 3.10088 1.00768 -1.08613 3.02190 0.92632 -1.17542 0.94733 -1.14825 3.03319 -1.12357 3.06403 0.96229 1.10696 -0.99949 -3.09147 -3.11767 1.05907 -1.03291 -1.04291 3.13383 1.04184 2.11614 -2.25936 -0.04588 -1.71052 2.44141 0.40217 2.86931 0.71051 -1.31068 -1.23631 2.88807 0.86688 0.70828 -1.45053 2.81147 -2.51523 1.58165 -0.39627 2.72781 -1.38446 0.93479 -1.41453 0.75639 3.07563 0.61309 2.78401 -1.17993 -3.13942 -1.01620 1.01812 0.98152 3.10474 -1.14412 -1.33332 0.78990 2.82422 -1.25386 0.83841 2.91242 0.90896 3.00123 -1.20795 2.96246 -1.22845 0.84556 1.67656 -0.29275 -2.45106 0.99253 3.10273 -1.14148 -1.11167 0.99853 3.03751 -3.12851 -1.01831 1.02067 3.08015 0.99943 -1.06205 -0.05214 0.97231 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00005 -0.00005 -0.00003 0.00018 0.00018 0.00004 0.00005 0.00001 -0.00004 -0.00004 0.00000 -0.00005 -0.00005 -0.00002 -0.00007 -0.00007 -0.00004 -0.00006 -0.00005 0.00010 0.00011 0.00011 0.00014 0.00016 0.00016 0.00014 0.00015 0.00016 -0.00000 0.00020 0.00020 0.00020 0.00018 0.00019 0.00018 0.00016 0.00017 0.00017 -0.00012 -0.00011 -0.00013 -0.00010 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 0.00025 0.00023 0.00024 0.00026 0.00024 0.00025 0.00026 0.00024 0.00024 0.00008 0.00010 0.00024 -0.00015 -0.00012 -0.00012 0.00005 0.00005 0.00004 0.00004 0.00005 0.00003 0.00002 0.00002 0.00001 -0.00014 -0.00014 -0.00012 -0.00009 -0.00011 -0.00009 -0.00009 -0.00011 -0.00009 -0.00008 -0.00009 -0.00008 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00015 -0.00014 -0.00014 0.00006 0.00006 0.00006 0.00004 0.00004 0.00005 0.00020 0.00021 0.00021 0.00194 0.00197 0.00185 0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00017 -0.00018 -0.00017 0.00001 -0.00192 2.54959 2.50488 2.04231 2.58318 4.36643 2.14740 2.58934 2.03750 2.59044 2.04067 1.82957 2.67875 5.41868 2.83892 2.07089 2.07031 2.86832 2.05898 2.05577 8.03060 2.81995 2.82194 2.81993 2.05222 2.05242 2.05262 2.05383 2.05277 2.05316 2.05143 2.05271 2.05181 5.55377 2.60039 2.65470 2.88902 2.09359 2.10272 2.77272 2.08456 2.06598 2.76559 2.75143 3.64226 2.84524 2.06582 2.08260 2.08094 2.05715 2.06091 2.69113 2.06962 2.07045 1.81986 2.19149 2.19009 1.85986 1.82583 1.97494 2.12848 2.17975 1.84807 1.35507 2.19515 1.50376 2.23785 1.75148 1.86092 2.12419 2.29804 1.92159 2.24068 2.12091 1.81925 1.88021 1.50033 2.68076 1.91174 1.93173 1.93963 1.86463 1.95407 1.86022 2.02627 1.91825 1.93057 1.85026 1.83824 1.89416 1.45471 1.87935 1.94862 1.92829 1.90330 1.89712 1.90620 1.89760 1.89401 1.89926 1.92423 1.92416 1.92394 1.88833 1.90035 1.89964 1.92764 1.91989 1.92723 1.91072 1.89627 1.89064 1.92766 1.91256 1.92549 1.79672 1.97597 1.96139 1.95415 1.87721 1.86730 1.81810 1.97272 1.90192 1.90784 1.93434 1.88756 1.85564 1.43363 1.93363 1.93261 1.73559 1.94781 1.71634 2.17701 1.99934 1.87406 1.93991 1.90862 1.87232 1.86525 1.95912 1.91560 1.94000 1.88174 1.88774 1.87684 1.91697 1.88490 1.93727 1.93337 1.92549 1.86500 1.88227 1.51915 1.64709 1.60730 2.86393 1.75849 3.18802 3.50754 3.16624 3.01973 3.40924 3.54955 3.11032 3.19968 0.00243 -1.43430 -3.07400 3.13885 1.70212 0.06242 -0.00199 -3.13823 -0.00178 -3.13590 1.32441 -1.80971 3.07251 -0.06161 3.04783 0.32745 1.17292 -1.54746 -1.05502 2.50778 0.97666 -1.98532 -0.40892 0.00065 -3.13690 3.13373 -0.00382 0.00077 3.13864 2.84043 -1.39126 0.67218 -1.37395 0.67754 2.74098 -1.29240 1.88046 2.84445 -0.26587 -1.42220 0.67690 2.76816 2.76792 -1.41618 0.67509 0.73760 2.83670 -1.35522 -0.29160 1.78857 -2.40280 3.00001 0.91128 -1.21375 0.86467 -1.22406 2.93410 -1.14112 3.05334 0.92831 0.35934 -1.09282 3.09718 1.00337 1.02446 -1.06872 3.12065 3.10104 1.00785 -1.08596 3.02179 0.92621 -1.17555 0.94724 -1.14834 3.03308 -1.12367 3.06394 0.96218 1.10721 -0.99926 -3.09124 -3.11741 1.05931 -1.03267 -1.04265 3.13406 1.04209 2.11623 -2.25926 -0.04565 -1.71067 2.44130 0.40204 2.86936 0.71056 -1.31064 -1.23627 2.88812 0.86692 0.70829 -1.45051 2.81148 -2.51537 1.58151 -0.39638 2.72772 -1.38456 0.93470 -1.41463 0.75628 3.07554 0.61301 2.78392 -1.18001 -3.13943 -1.01620 1.01812 0.98153 3.10476 -1.14411 -1.33347 0.78976 2.82408 -1.25381 0.83847 2.91248 0.90900 3.00128 -1.20791 2.96266 -1.22824 0.84576 1.67849 -0.29079 -2.44921 0.99254 3.10274 -1.14146 -1.11167 0.99853 3.03751 -3.12850 -1.01830 1.02068 3.07998 0.99925 -1.06222 -0.05213 0.97039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000934 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.084897e-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 2 3 3 4 4 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 9 56 4 5 6 7 10 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 1.3492 1.3255 1.0807 1.367 2.3107 1.1364 1.3702 1.0782 1.3708 1.0799 0.9682 1.4175 2.8673 1.5023 1.0959 1.0956 1.5178 1.0896 1.0879 4.2495 1.4923 1.4933 1.4922 1.086 1.0861 1.0862 1.0868 1.0863 1.0865 1.0856 1.0862 1.0858 2.9391 1.3761 1.4048 1.5288 1.1079 1.1127 1.4673 1.1031 1.0933 1.4635 1.456 1.9273 1.5056 1.0932 1.1021 1.1012 1.0886 1.0906 1.4241 1.0952 1.0956 0.963 1.1597 1.1589 0.9842 0.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 3 3 9 2 2 4 3 3 6 1 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 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 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 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 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 6 8 8 3 9 56 9 56 56 4 5 5 6 7 7 4 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 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 55 113.156 121.9527 124.8905 105.8868 77.6319 125.7719 86.1568 128.2204 100.3608 106.6231 121.7072 131.668 110.0989 128.3818 121.5189 104.2351 107.7288 85.9549 153.6037 109.5367 110.6791 111.1324 106.8343 111.96 106.5824 116.0967 109.9091 110.6126 106.0134 105.3217 108.5272 83.3451 107.6796 111.6483 110.4814 109.0509 108.6967 109.2181 108.7243 108.5187 108.8196 110.2505 110.2462 110.2335 108.1938 108.8827 108.8411 110.4455 110.0022 110.4208 109.4762 108.6478 108.3258 110.446 109.5821 110.3228 102.9449 113.2136 112.3786 111.9635 107.5584 106.9884 104.17 113.0301 108.9709 109.3111 110.8294 108.1488 106.3203 82.1367 110.7894 110.7311 99.4505 111.6016 98.3357 124.728 114.5524 107.3754 111.1491 109.3559 107.2767 106.8709 112.2498 109.7544 111.1538 107.8159 108.1594 107.5359 109.8333 107.9968 110.9975 110.7746 110.3227 106.8566 107.8458 87.0508 94.3608 92.0999 164.1049 100.757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 A107 2 19 51 2 2 19 51 9 26 50 56 9 26 50 10 33 52 30 10 33 52 31 10 10 10 31 10 10 -1 -1 -1 -1 -2 -2 -2 182.6389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 200.9792 181.4116 173.0193 195.3338 203.3728 178.2088 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 D147 D148 D149 6 6 6 8 8 8 2 8 1 1 9 9 56 56 1 1 3 3 56 56 1 3 9 2 2 5 5 3 7 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 30 30 30 33 33 33 34 34 34 30 32 34 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 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 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 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 2 2 6 6 3 3 3 3 3 3 10 10 10 10 10 10 30 30 30 4 4 4 4 6 6 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 32 32 32 32 32 32 32 32 32 33 33 33 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 9 56 3 9 56 4 4 4 5 4 5 4 5 11 50 11 50 11 50 31 31 31 6 7 6 7 1 1 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 35 36 37 35 36 37 35 36 37 26 26 26 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 0.1392 -82.1743 -176.1275 179.8416 97.5281 3.5748 -0.1142 -179.8063 -0.1019 -179.6741 75.8747 -103.6975 176.0424 -3.5297 174.635 18.761 67.2102 -88.6638 -60.4427 143.6832 55.9488 -113.762 -23.4363 0.037 -179.7307 179.5498 -0.2179 0.0443 179.8307 162.7566 -79.7018 38.5231 -78.7186 38.8231 157.048 -74.0593 107.7319 162.9726 -15.2362 -81.4863 38.7857 158.6066 158.5899 -81.1382 38.6828 42.2625 162.5345 -77.6446 -16.7049 102.4813 -137.667 171.8824 52.2062 -69.549 49.5336 -70.1426 168.1022 -65.3891 174.9346 53.1795 20.5887 -62.625 177.4438 57.4775 58.6872 -61.244 178.7898 177.6671 57.7358 -62.2304 173.1422 53.0741 -67.3468 54.2782 -65.7899 173.7892 -64.3761 175.5558 55.1349 63.424 -57.2666 -177.1284 -178.6292 60.6802 -59.1816 -59.7543 179.5551 59.6933 121.246 -129.4516 -2.6288 -98.0056 139.8826 23.0425 164.3996 40.7092 -75.0964 -70.8353 165.4744 49.6688 40.5814 -83.109 161.0854 -144.1122 90.6217 -22.7044 156.2919 -79.3234 53.5595 -81.0469 43.3378 176.2208 35.1276 159.5123 -67.6047 -179.8753 -58.2238 58.3342 56.2372 177.8887 -65.5533 -76.3937 45.2577 161.8158 -71.8411 48.0375 166.8691 52.0793 171.9579 -69.2105 169.7366 -70.3848 48.4467 96.0596 -16.7736 -140.4353 56.8677 177.7732 -65.4018 -63.6941 57.2115 174.0364 -179.2502 -58.3446 58.4803 176.4797 57.2632 -60.8509 -2.9872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1056 A 936 A 936 1480 1056 96 96 2419.0138511524 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 0.2321825 0.1597875 0.1340660 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 -1223.41359078953 -1223.41359079 1 1.218428025615e+03 -7.698831622000e+03 2.837970303899e+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 3.33D+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 3.41D+00. 168 vectors produced by pass 2 Test12= 8.06D-14 1.00D-09 XBig12= 1.36D+00 1.69D-01. 168 vectors produced by pass 3 Test12= 8.06D-14 1.00D-09 XBig12= 2.03D-02 1.16D-02. 168 vectors produced by pass 4 Test12= 8.06D-14 1.00D-09 XBig12= 7.28D-05 4.06D-04. 165 vectors produced by pass 5 Test12= 8.06D-14 1.00D-09 XBig12= 2.15D-07 2.31D-05. 70 vectors produced by pass 6 Test12= 8.06D-14 1.00D-09 XBig12= 4.45D-10 1.27D-06. 4 vectors produced by pass 7 Test12= 8.06D-14 1.00D-09 XBig12= 7.27D-13 4.22D-08. 3 vectors produced by pass 8 Test12= 8.06D-14 1.00D-09 XBig12= 5.98D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-15 Solved reduced A of dimension 1082 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.445 14.929 301.811 -0.686 -11.143 303.266 375.418 29.744 339.487 4.221 -16.745 351.918 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT104581.700S Tue Jul 1 21:44:08 2025 -19.02848 -19.02814 -18.97264 -18.96738 -18.94047 -18.86995 -14.30573 -14.18267 -14.17210 -14.14472 -10.21103 -10.10516 -10.10277 -10.09288 -10.09110 -10.08918 -10.08895 -10.07671 -10.06564 -10.05815 -10.05569 -10.05304 -10.05044 -10.04475 -1.11347 -1.07494 -1.00532 -0.99624 -0.98148 -0.95956 -0.95456 -0.89992 -0.88228 -0.81001 -0.74348 -0.71166 -0.70742 -0.70542 -0.68451 -0.67115 -0.63359 -0.62158 -0.57115 -0.54783 -0.53680 -0.53056 -0.52930 -0.51925 -0.50389 -0.49575 -0.49455 -0.48328 -0.47647 -0.47397 -0.47016 -0.46451 -0.46380 -0.46113 -0.45029 -0.42591 -0.41431 -0.40859 -0.40566 -0.39872 -0.39604 -0.38680 -0.38253 -0.37493 -0.37332 -0.37295 -0.36534 -0.36408 -0.36343 -0.36155 -0.36040 -0.35632 -0.35295 -0.34419 -0.33711 -0.33362 -0.32890 -0.32827 -0.32131 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3.72381 3.73019 3.74219 3.74630 3.75857 3.76403 3.77107 3.79574 3.80016 3.80437 3.81758 3.83971 3.84512 3.86141 3.87290 3.88035 3.89985 3.90505 3.91620 3.91872 3.92513 3.92974 3.93863 3.94319 3.95269 3.95986 3.96410 3.99269 4.00726 4.01561 4.02433 4.04372 4.05922 4.06928 4.08876 4.09635 4.10847 4.12266 4.12713 4.13915 4.16130 4.17935 4.20082 4.20323 4.21797 4.22550 4.23561 4.24852 4.25158 4.25847 4.28096 4.29077 4.30224 4.31138 4.32417 4.34646 4.36076 4.36248 4.37145 4.37640 4.38793 4.41216 4.42366 4.43337 4.43990 4.46519 4.47148 4.49300 4.50536 4.52040 4.54580 4.56479 4.59362 4.62491 4.64945 4.66652 4.67725 4.69351 4.75661 4.78452 4.79210 4.82487 4.84854 4.89435 4.90108 4.91468 4.94638 4.95521 4.96890 4.98901 4.99922 5.00637 5.05657 5.08891 5.14273 5.19668 5.20810 5.21414 5.21732 5.22069 5.23513 5.25408 5.27003 5.28693 5.28782 5.31622 5.32193 5.33232 5.33511 5.33686 5.33896 5.34629 5.36568 5.38011 5.38065 5.39328 5.40356 5.40729 5.41559 5.41764 5.42473 5.44849 5.45546 5.46371 5.46592 5.49649 5.51380 5.51695 5.52800 5.53364 5.54244 5.54491 5.56085 5.56992 5.58090 5.59483 5.60057 5.60409 5.63444 5.63616 5.64074 5.66721 5.71648 5.76996 5.78851 5.79108 5.81908 5.84450 5.86211 5.86658 5.89189 5.89900 5.90870 5.92895 5.95314 5.95702 5.98202 6.00829 6.02917 6.05436 6.06818 6.10849 6.11666 6.14173 6.15958 6.19293 6.24405 6.26898 6.27700 6.40105 6.41312 6.41630 6.43009 6.45641 6.45787 6.46572 6.47522 6.51203 6.54294 6.60290 6.62778 6.64636 6.65082 6.66349 6.67026 6.86744 6.88217 6.90518 6.91791 6.91986 6.98263 7.01840 7.04214 7.08152 7.09517 7.13759 7.14972 7.20595 7.22478 7.27117 7.31270 7.34551 7.36536 7.41276 7.55037 7.72480 22.51147 22.52840 22.55067 22.56897 22.59069 22.60201 22.63194 22.64115 22.66389 22.72657 22.77385 22.95947 23.01097 24.14659 32.44336 32.60422 32.72886 32.81321 43.96013 44.05303 44.15261 44.25745 44.31787 44.35076 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 0.304505 -0.472297 -0.075271 0.054107 0.119323 -0.695971 0.103652 0.140283 0.290322 -0.552738 0.052750 0.017704 0.070980 0.118722 0.180547 0.111973 0.121108 -0.136860 -0.219902 -0.179928 0.126741 0.123216 0.125560 0.142128 0.142133 0.035343 0.133417 0.130749 0.123170 -0.936822 0.242102 0.011376 0.027790 -0.106517 -0.260346 0.044878 0.063614 -0.007607 -0.192981 0.135787 0.077889 0.059239 0.094789 0.055496 0.102505 -0.627630 0.051251 0.058188 0.372053 0.859760 -0.445017 -0.427335 0.297687 -0.735849 0.368795 0.381439 -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 0.444788 -0.090858 0.044052 0.157759 -0.695971 -0.262416 0.242452 0.250785 0.180547 0.238657 0.099702 0.207408 -0.936822 0.163375 0.119868 -0.260346 0.129521 0.059809 0.245226 -0.255577 0.859760 -0.445017 -0.427335 -0.069367 0.00000 -4.31310283e+00 7.22295333e+00 3.28406965e+00 3.30445046e+02 1.49286742e+01 3.01811138e+02 -6.86257799e-01 -1.11426215e+01 3.03265828e+02 -569.7737 -7.1567 -0.0006 0.0002 0.0008 6.9627 11.2009 29.0272 30.0320 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 -569.7734 28.6257 30.0104 35.0043 41.3224 46.0530 56.1812 58.3645 64.2201 67.5013 76.4889 84.0983 86.0300 92.7935 95.7738 98.9546 102.2984 108.5148 113.9574 123.9654 133.6796 136.5686 166.7061 187.0479 196.3021 209.9583 236.7224 242.0541 251.1198 270.0007 294.8553 298.5908 314.6622 324.1419 347.8881 356.7537 369.2904 376.2154 377.7938 405.1961 414.9921 428.2513 431.8035 448.6988 464.5072 469.5256 537.9341 576.1205 601.1896 651.2447 659.5503 666.9537 691.4569 708.5468 718.7452 764.1163 798.1424 832.7306 835.2569 854.7982 872.0098 891.4344 894.3180 918.4833 959.5420 962.3979 964.7702 1022.4161 1032.9590 1053.0337 1058.5069 1064.3937 1073.2985 1084.6525 1086.4288 1095.6588 1097.2774 1100.4225 1117.2796 1137.3783 1148.0464 1152.3048 1159.3848 1194.9392 1207.1201 1213.6201 1218.9370 1241.6156 1252.7572 1259.6706 1277.3338 1280.7006 1285.3375 1293.4173 1306.8804 1317.4982 1324.2898 1337.5308 1342.1436 1355.0679 1370.4468 1382.4292 1384.2407 1402.3145 1403.8556 1434.2903 1437.1699 1443.5552 1449.2301 1450.1560 1459.1216 1461.0964 1462.5039 1465.1101 1465.9273 1473.7729 1474.5467 1483.0351 1485.8350 1488.6577 1489.7080 1492.4714 1494.5630 1495.6014 1499.3576 1513.0682 1519.9528 1531.6325 1613.4223 1666.1055 2418.4264 2860.6252 2889.6262 2946.0597 2962.9618 2965.1485 3019.5466 3022.3287 3060.6966 3068.2560 3073.7817 3078.0626 3080.5614 3084.9953 3091.0238 3097.7434 3099.7382 3154.0241 3170.3071 3194.9427 3200.9114 3202.8380 3205.9843 3206.9385 3210.2016 3220.7440 3225.9463 3257.8993 3388.2768 3734.3080 3783.2617 3808.1459 1.8007 5.9498 6.7873 6.6809 6.2122 5.1240 4.9298 5.1141 3.8847 4.7436 5.5195 3.7366 5.4844 5.1670 6.2733 4.7195 5.1755 4.7125 7.8337 2.9100 4.0067 4.0448 4.6224 3.9489 2.9327 3.1592 1.5207 1.1568 1.5285 1.9134 1.4209 1.3511 1.3112 2.2901 1.8285 1.5293 1.1275 1.2847 2.1666 1.8400 1.2046 2.6763 2.2179 2.1655 2.0646 2.7944 2.3106 3.0340 2.6269 3.5566 12.4578 12.8018 3.8322 1.0449 3.2423 1.2392 1.4573 1.9880 1.3392 1.3646 2.6451 2.3637 2.4384 6.2023 2.4350 2.1396 2.6664 1.9764 2.6907 1.6730 2.8023 2.5270 2.0026 1.2086 1.5319 2.3807 2.0973 2.5130 2.1700 1.3985 1.5438 1.4894 3.8492 2.0644 1.5610 1.3663 1.2693 1.2555 1.7187 1.8066 1.3890 1.7238 1.6177 1.3749 1.1984 1.9182 1.1396 1.1729 1.7292 1.4707 1.2347 15.8415 1.8003 1.3854 1.2595 1.1477 1.1376 1.3412 1.0998 1.2036 1.0779 1.0645 1.5437 1.1248 1.2119 1.1085 1.1088 1.0649 1.0770 1.0848 1.1048 1.0890 1.0810 2.7732 1.1010 1.3395 1.0852 2.0793 1.3870 1.0810 12.8726 1.0593 1.0907 1.0690 1.0695 1.0540 1.0590 1.0602 1.1023 1.1023 1.0928 1.0314 1.0945 1.0316 1.0322 1.0822 1.0630 1.1003 1.1070 1.1076 1.1086 1.1084 1.1084 1.1079 1.1074 1.0946 1.0914 1.1043 1.0640 1.0656 1.0644 1.0665 0.3444 0.0029 0.0036 0.0048 0.0062 0.0064 0.0092 0.0103 0.0094 0.0127 0.0190 0.0156 0.0239 0.0262 0.0339 0.0272 0.0319 0.0327 0.0599 0.0263 0.0422 0.0444 0.0757 0.0814 0.0666 0.0821 0.0502 0.0399 0.0568 0.0822 0.0728 0.0710 0.0765 0.1418 0.1304 0.1147 0.0906 0.1071 0.1822 0.1780 0.1222 0.2892 0.2437 0.2569 0.2625 0.3630 0.3939 0.5933 0.5594 0.8887 3.1929 3.3552 1.0795 0.3091 0.9868 0.4263 0.5470 0.8122 0.5505 0.5875 1.1850 1.1067 1.1491 3.0828 1.3209 1.1676 1.4623 1.2173 1.6915 1.0930 1.8499 1.6868 1.3592 0.8377 1.0654 1.6839 1.4878 1.7930 1.5960 1.0659 1.1988 1.1652 3.0485 1.7368 1.3401 1.1857 1.1111 1.1404 1.5892 1.6890 1.3353 1.6658 1.5747 1.3552 1.2060 1.9618 1.1775 1.2363 1.8352 1.5911 1.3662 17.8374 2.0325 1.6052 1.4625 1.3911 1.3843 1.6467 1.3609 1.4913 1.3521 1.3389 1.9454 1.4226 1.5344 1.4185 1.4205 1.3799 1.4009 1.4164 1.4446 1.4292 1.4226 3.6548 1.4583 1.8068 1.4771 2.8740 2.1273 1.7679 44.3591 5.1075 5.3660 5.4667 5.5321 5.4599 5.6890 5.7057 6.0842 6.1140 6.0832 5.7573 6.1197 5.7848 5.8107 6.1186 6.0178 6.4491 6.5555 6.6611 6.6923 6.6993 6.7123 6.7130 6.7239 6.6899 6.6918 6.9055 7.1966 8.7549 8.9758 9.1123 4088.4644 2.6698 1.5001 2.4806 6.4252 2.4487 5.0316 14.9958 0.6756 7.9154 2.8859 1.8338 2.7536 3.0358 2.6300 9.5935 3.7776 9.2715 2.6054 4.6508 10.7685 2.7847 6.8774 2.8474 17.6646 1.8720 157.1372 0.4757 71.5224 0.0331 4.3259 46.1833 54.6084 3.1039 28.6555 27.1690 1.7071 47.3504 2.7255 121.9630 85.7207 23.1568 11.2157 3.1346 4.9692 16.2219 11.7719 594.8039 81.1930 11.0180 85.7651 58.7892 30.3849 189.8786 4.6562 64.0721 16.1388 12.2035 61.2929 0.0387 33.5514 69.3201 15.4787 16.0432 33.2058 80.4823 53.2107 13.2463 90.8008 4.9826 13.1696 385.4062 57.5812 0.8133 23.4131 152.7687 22.9454 70.7751 130.3417 5.1996 61.4068 18.8321 139.9162 13.3125 11.9296 24.0759 1.2787 12.3070 1.4557 236.0008 9.9234 17.8811 46.5529 12.0694 53.4678 534.9908 34.3800 37.4790 50.6832 16.7761 8.6691 0.7956 224.6545 99.8500 19.8867 1.5273 3.2246 167.4250 9.2688 71.7227 5.5824 2.4983 3.9861 2.9161 12.9623 12.2936 4.0833 20.3977 23.6732 37.5700 13.9930 42.7368 49.2169 17.0749 25.3023 16.8166 10.1710 607.5702 208.8881 227.1877 1067.7743 302.3477 179.5970 174.9643 145.5447 161.0634 100.2986 53.2600 30.1222 20.2229 46.9650 7.4509 92.0797 10.8063 9.0418 49.5373 11.1340 13.8339 3.4902 4.1013 3.3833 3.7277 3.3653 2.5453 1.4459 9.8227 6.8729 7.4042 1125.3989 364.4890 143.1615 69.5990 0.01 -0.02 0.04 0.09 0.01 0.05 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.00 -0.06 -0.00 0.02 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.17 -0.02 -0.10 0.01 -0.02 -0.03 -0.00 0.01 0.00 -0.07 0.09 0.13 0.06 -0.04 0.01 -0.00 0.00 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