Gaussian 16 GINC-CIBELES09 APULGAR Optimization CONF1011 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 64 64 526 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C13H29N3)] C1[X(C13H29N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 198.15919999999994 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4503,3.6288,.2431;-2.0766,4.9406,2.1101;-.7763,5.822,.4243;-.8796,-2.1157,-.0655;.4277,-2.7082,-.5781;-1.7569,-1.5589,-1.1794;1.2865,-3.3004,.5331;-3.0937,-.994,-.7046;2.5927,-3.9288,.0556;-2.9977,.1563,.2954;3.5991,-2.9349,-.5121;-2.2064,1.3528,-.2152;4.9218,-3.5847,-.8991;-2.2489,2.5334,.7404;5.9324,-2.5895,-1.4487;-1.451,4.7222,.9105;-.6506,-1.3285,.6603;-1.4365,-2.8819,.4857;.9836,-1.9308,-1.1117;.2106,-3.4871,-1.3177;-1.9551,-2.3541,-1.9051;-1.2016,-.7914,-1.7279;.7008,-4.0601,1.0604;1.5093,-2.5246,1.274;-3.6605,-.655,-1.5774;-3.6829,-1.8019,-.2594;3.0576,-4.4561,.8948;2.374,-4.6951,-.6963;-4.0127,.4789,.5492;-2.5573,-.1969,1.2333;3.7858,-2.149,.2285;3.1801,-2.4306,-1.3885;-2.5993,1.6629,-1.1893;-1.1627,1.0697,-.3802;4.7377,-4.3676,-1.6412;5.3451,-4.0903,-.0257;-3.303,2.8176,.8843;-1.9029,2.1902,1.7264;5.5551,-2.0949,-2.3458;6.1593,-1.8117,-.7172;6.8726,-3.0755,-1.7128;-2.2887,5.8976,2.3445;-2.8087,4.2987,2.3664;-.3979,6.444,1.123;-.0981,5.5918,-.2845; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499528/Gau-266768.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499528/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF1011 water 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.4439 1.2811 1.3704 1.0079 1.0068 1.3789 1.0091 1.0076 1.5241 1.5232 1.0949 1.096 1.5241 1.0946 1.0958 1.527 1.0946 1.0947 1.5262 1.0946 1.0957 1.5272 1.0945 1.0945 1.5242 1.0947 1.0956 1.5227 1.0949 1.0947 1.5237 1.0959 1.0945 1.5194 1.0952 1.0939 1.5211 1.0943 1.0943 1.1011 1.0999 1.0917 1.0916 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 117.8899 116.8066 116.9455 113.1521 115.5254 113.2792 112.0554 112.9678 108.8478 109.4628 110.0241 109.3115 105.9872 112.9036 108.869 109.4703 110.1999 109.1202 106.0465 114.333 108.8812 109.3002 108.4443 109.9076 105.6018 114.4649 108.6292 109.419 108.8384 109.2115 105.9293 115.2912 108.6599 108.949 108.7459 108.8726 105.9152 114.4022 108.7809 109.3804 108.6173 109.4068 105.9054 113.8894 108.3851 110.0732 109.1482 109.3779 105.6303 112.9354 109.1747 110.2393 109.2409 108.993 106.0196 112.648 109.5284 110.0593 109.2325 108.8283 106.3429 112.9261 109.3476 109.2736 109.5633 109.4905 106.0041 110.9364 112.2532 111.7996 108.0309 108.2154 105.3392 111.3278 111.2343 111.6331 107.4377 107.5028 107.4904 126.3234 119.7874 113.8891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 176.2388 55.2662 -62.8649 4.2822 -175.5825 -157.5628 22.3087 -18.8849 160.9866 -149.18 30.9393 -17.9987 162.1206 -178.3632 58.9169 -56.5927 59.1137 -63.6062 -179.1158 -56.3093 -179.0292 65.4612 178.2976 56.8555 -58.0386 -59.8386 178.7193 63.8252 56.1589 -65.2832 179.8227 178.8498 56.9966 -58.2132 -59.1759 178.9709 63.7611 56.8822 -64.9711 179.8191 59.6925 -177.982 -63.0239 -178.6252 -56.2997 58.6583 -63.6445 58.681 173.639 66.9873 -171.3749 -56.1311 -171.274 -49.6361 65.6077 -56.0617 65.5761 -179.1801 57.7159 179.4013 -65.5281 -64.5635 57.1219 172.1925 -179.5269 -57.8416 57.229 176.4737 54.7387 -61.3408 54.7461 -66.9889 176.9316 -60.4222 177.8429 61.7633 174.0716 52.289 -64.2846 52.8098 -68.9728 174.4536 -62.3067 175.9107 59.337 -179.2478 58.487 -57.1292 -57.5502 -179.8154 64.5684 57.8703 -64.3949 179.9889 178.0039 -58.5638 55.0139 -60.0461 63.3863 176.964 55.6644 179.0968 -67.3255 -60.2141 59.5774 179.6418 61.9301 -178.2784 -58.214 177.7891 -62.4194 57.645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 542 A 526 A 808 542 1069.7506160744 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 526 RedAO= T EigKep= 3.80D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 10 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00373 0.00412 0.00419 0.00440 0.00448 0.00453 0.00453 0.00487 0.00490 0.00509 0.01048 0.01567 0.01764 0.02760 0.03175 0.03285 0.03355 0.03411 0.03426 0.03459 0.03539 0.03549 0.03550 0.03578 0.03611 0.03720 0.03914 0.04466 0.04825 0.04841 0.04842 0.04858 0.04877 0.04881 0.04891 0.04909 0.04946 0.05120 0.05532 0.05606 0.05884 0.08409 0.08454 0.08461 0.08476 0.08487 0.08639 0.08677 0.08686 0.08700 0.08813 0.11506 0.12231 0.12273 0.12279 0.12287 0.12301 0.12409 0.12444 0.12448 0.12475 0.12651 0.13893 0.15552 0.15978 0.15999 0.16000 0.16010 0.16026 0.16565 0.21860 0.21906 0.21910 0.21921 0.21927 0.21937 0.21967 0.22017 0.22119 0.23149 0.24552 0.24744 0.26885 0.29710 0.29838 0.29938 0.29973 0.30005 0.30032 0.30052 0.30147 0.30204 0.31573 0.33397 0.33567 0.33759 0.34133 0.34144 0.34156 0.34170 0.34208 0.34253 0.34255 0.34273 0.34278 0.34284 0.34286 0.34288 0.34293 0.34299 0.34307 0.34317 0.34320 0.34339 0.34534 0.34620 0.34711 0.35182 0.35977 0.39404 0.43871 0.46118 0.46301 0.46513 0.48002 0.51339 0.51805 0.76988 -6.61901686e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.76090 2.43597 2.61230 1.91145 1.90881 2.63061 1.91431 1.91149 2.89415 2.89463 2.07168 2.07533 2.89652 2.07122 2.07524 2.90420 2.07302 2.07183 2.90094 2.07313 2.07508 2.90466 2.07316 2.07314 2.89656 2.07319 2.07507 2.89346 2.07300 2.07166 2.89463 2.07553 2.07129 2.88342 2.07342 2.06954 2.89176 2.07305 2.07297 2.08163 2.07997 2.06958 2.06966 2.06791 2.05162 2.03180 2.03210 1.97771 2.00757 1.97380 1.95655 1.97406 1.89869 1.90987 1.91557 1.90717 1.85468 1.97403 1.89905 1.90923 1.91880 1.90371 1.85525 1.99670 1.89995 1.90309 1.89318 1.91556 1.84959 1.99909 1.89498 1.90530 1.90038 1.90463 1.85395 2.01332 1.89637 1.89866 1.89735 1.89631 1.85551 1.99791 1.89986 1.90585 1.89473 1.90593 1.85412 1.99094 1.89266 1.91627 1.90345 1.90502 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-0.00007 -0.00019 -0.00018 -0.00020 -0.00016 -0.00016 -0.00018 -0.00019 -0.00018 -0.00020 0.00004 0.00005 0.00002 0.00006 0.00006 0.00004 0.00002 0.00003 0.00000 -0.00006 -0.00004 -0.00007 -0.00006 -0.00005 -0.00007 -0.00004 -0.00003 -0.00005 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00003 2.76092 2.43599 2.61232 1.91145 1.90880 2.63052 1.91429 1.91147 2.89416 2.89464 2.07167 2.07532 2.89654 2.07121 2.07524 2.90422 2.07302 2.07182 2.90096 2.07312 2.07507 2.90468 2.07316 2.07314 2.89658 2.07318 2.07507 2.89347 2.07299 2.07165 2.89464 2.07552 2.07128 2.88344 2.07342 2.06954 2.89178 2.07304 2.07296 2.08162 2.07997 2.06958 2.06965 2.06790 2.05161 2.03180 2.03208 1.97776 2.00770 1.97391 1.95673 1.97404 1.89868 1.90987 1.91557 1.90716 1.85470 1.97402 1.89904 1.90923 1.91880 1.90372 1.85527 1.99670 1.89994 1.90309 1.89317 1.91556 1.84962 1.99910 1.89497 1.90530 1.90036 1.90463 1.85397 2.01332 1.89636 1.89866 1.89734 1.89631 1.85554 1.99791 1.89985 1.90585 1.89473 1.90593 1.85414 1.99093 1.89265 1.91626 1.90345 1.90503 1.85021 1.97579 1.90379 1.92031 1.90540 1.89961 1.85501 1.96520 1.91224 1.91912 1.90604 1.89682 1.86144 1.97182 1.90445 1.90566 1.91146 1.91168 1.85509 1.94524 1.94055 1.93633 1.89304 1.89302 1.85244 1.93774 1.93729 1.94738 1.87781 1.88040 1.88033 2.19869 2.09489 1.98961 3.10880 0.99437 -1.06290 0.07109 -3.07048 -2.77523 0.36633 -0.37072 2.77085 -2.61829 0.52333 -0.33884 2.80278 3.13563 0.99802 -1.02191 1.00239 -1.13522 3.12804 -1.01701 3.12856 1.10864 3.09180 0.97112 -1.03923 -1.06761 3.09490 1.08454 0.95974 -1.16094 3.11190 3.09931 0.97140 -1.04261 -1.05732 3.09796 1.08395 0.97056 -1.15734 3.11183 1.01978 -3.12857 -1.11550 -3.13901 -1.00417 1.00890 -1.12565 1.00920 3.02226 1.15419 -3.00555 -0.98836 -3.00404 -0.88058 1.13660 -0.98744 1.13601 -3.12999 1.00485 3.12952 -1.13950 -1.12947 0.99520 3.00936 3.14138 -1.01714 0.99703 3.08136 0.95627 -1.07219 0.95511 -1.16998 3.08474 -1.05932 3.09878 1.07032 3.06757 0.94277 -1.09771 0.94888 -1.17593 3.06678 -1.06515 3.09323 1.05275 -3.14057 1.01198 -1.00877 -1.01639 3.13616 1.11541 1.00145 -1.12919 3.13324 3.11789 -1.02338 0.98128 -1.03698 1.10494 3.10960 0.98733 3.12925 -1.14927 -1.04415 1.04370 3.14117 1.08255 -3.11278 -1.01531 3.11062 -1.08471 1.01275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001564 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.107741e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.461 1.2891 1.3824 1.0115 1.0101 1.3921 1.013 1.0115 1.5315 1.5318 1.0963 1.0982 1.5328 1.096 1.0982 1.5368 1.097 1.0964 1.5351 1.0971 1.0981 1.5371 1.0971 1.0971 1.5328 1.0971 1.0981 1.5312 1.097 1.0963 1.5318 1.0983 1.0961 1.5258 1.0972 1.0952 1.5303 1.097 1.097 1.1016 1.1007 1.0952 1.0952 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 117.5493 116.4136 116.4306 113.3145 115.0254 113.0906 112.1022 113.105 108.7868 109.4274 109.7538 109.2727 106.2653 113.1038 108.8073 109.3909 109.9392 109.0747 106.2978 114.4024 108.859 109.0388 108.4711 109.7537 105.9738 114.5394 108.5742 109.1659 108.8835 109.1274 106.2236 115.355 108.6542 108.7851 108.7103 108.6504 106.313 114.4719 108.8539 109.1972 108.5603 109.202 106.2334 114.0724 108.4413 109.7942 109.0597 109.1499 106.008 113.2048 109.0787 110.0261 109.1718 108.8401 106.2828 112.5981 109.5636 109.9574 109.208 108.6806 106.6517 112.9781 109.1172 109.1866 109.5185 109.5313 106.2876 111.4552 111.1858 110.9429 108.463 108.4628 106.1355 111.0252 110.9995 111.5772 107.5899 107.7381 107.7339 125.9765 120.0286 113.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 178.1167 56.9679 -60.9026 4.0726 -175.9178 -159.0057 20.9852 -21.2412 158.7496 -149.9992 30.0093 -19.4242 160.5844 179.6635 57.1862 -58.5456 57.4372 -65.04 179.2282 -58.2643 179.2584 63.5266 177.1467 55.6394 -59.5437 -61.1691 177.3236 62.1406 54.988 -66.5193 178.2976 177.5888 55.6677 -59.7256 -60.567 177.5119 62.1186 55.6205 -66.3006 178.3061 58.4281 -179.2527 -63.9141 -179.8517 -57.5325 57.8061 -64.4957 57.8235 173.1621 66.1395 -172.1946 -56.6197 -172.1083 -50.4424 65.1325 -56.5669 65.099 -179.3261 57.5784 179.3132 -65.2848 -64.7108 57.0239 172.426 179.9926 -58.2727 57.1294 176.5596 54.8006 -61.4202 54.733 -67.026 176.7533 -60.6838 177.5572 61.3365 175.7565 54.014 -62.8955 54.3634 -67.3791 175.7114 -61.03 177.2274 60.3179 -179.9381 57.9845 -57.7946 -58.2313 179.6913 63.9122 57.381 -64.6964 179.5246 178.6426 -58.6337 56.2237 -59.4134 63.3103 178.1677 56.5701 179.2939 -65.8487 -59.8263 59.7993 179.9751 62.0256 -178.3487 -58.173 178.2236 -62.1508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0378713073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4503,3.6288,.2431;-2.0766,4.9406,2.1101;-.7763,5.822,.4243;-.8796,-2.1157,-.0656;.4277,-2.7082,-.5781;-1.7569,-1.5589,-1.1794;1.2865,-3.3004,.5331;-3.0937,-.994,-.7046;2.5927,-3.9288,.0556;-2.9977,.1563,.2954;3.5991,-2.9349,-.5121;-2.2064,1.3528,-.2152;4.9218,-3.5847,-.8991;-2.2489,2.5334,.7404;5.9324,-2.5895,-1.4487;-1.451,4.7222,.9105;-.6506,-1.3285,.6603;-1.4365,-2.8819,.4857;.9836,-1.9308,-1.1117;.2106,-3.4871,-1.3177;-1.9551,-2.3541,-1.9051;-1.2016,-.7914,-1.7279;.7008,-4.0601,1.0604;1.5093,-2.5246,1.274;-3.6605,-.655,-1.5774;-3.683,-1.8019,-.2594;3.0576,-4.4561,.8948;2.374,-4.6951,-.6963;-4.0127,.4789,.5492;-2.5573,-.1969,1.2333;3.7858,-2.149,.2285;3.1801,-2.4306,-1.3885;-2.5993,1.6629,-1.1894;-1.1627,1.0697,-.3802;4.7377,-4.3676,-1.6411;5.3451,-4.0902,-.0257;-3.303,2.8176,.8843;-1.9029,2.1902,1.7264;5.5551,-2.0949,-2.3458;6.1593,-1.8117,-.7172;6.8726,-3.0755,-1.7128;-2.2887,5.8976,2.3445;-2.8087,4.2987,2.3664;-.3979,6.444,1.123;-.0981,5.5918,-.2845; 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7.762711 5.100748 9.196201 3.900033 9.504108 2.537892 9.127062 1.521059 9.898022 0.000000 1.281051 1.370407 1.378873 6.930793 7.807492 6.626784 8.485216 6.162967 9.587669 4.859817 9.282160 3.631871 10.625077 2.335916 10.655651 0.000000 5.038631 6.590689 7.155493 1.094940 2.144768 2.159005 2.767121 2.818383 4.200788 2.801152 4.692005 3.221239 6.210806 4.180341 7.026690 6.108550 0.000000 6.515191 8.014996 8.729122 1.095979 2.153417 2.150712 2.755326 2.779807 4.185143 3.421169 5.133739 4.360865 6.545192 5.481829 7.624169 7.615988 1.749599 0.000000 6.218347 8.182979 8.097044 2.144762 1.094564 2.766396 2.161710 4.203282 2.818531 4.710252 2.865046 4.664940 4.276699 5.814498 5.003837 7.367453 2.484621 3.051738 0.000000 7.471933 9.381213 9.521940 2.153393 1.095818 2.758218 2.148903 4.184455 2.784893 5.115611 3.526434 5.521046 4.730791 6.821369 5.793270 8.667096 3.051809 2.516224 1.749852 0.000000 6.376851 8.327644 8.582778 2.144208 2.750336 1.094645 4.165123 2.141883 5.196814 3.497374 5.755563 4.081702 7.058195 5.565302 7.904191 7.632568 3.055298 2.502773 3.073182 2.513748 0.000000 4.846104 6.953574 6.967787 2.149583 2.766025 1.094655 4.194957 2.160633 5.236518 2.866691 5.396203 2.809911 6.781246 4.271263 7.362420 6.117494 2.509070 3.053764 2.540253 3.070694 1.743863 0.000000 8.025781 9.477771 10.012078 2.747037 2.141694 4.160853 1.094603 5.187891 2.146199 5.660566 3.484094 6.275230 4.677898 7.230301 5.985636 9.043306 3.073757 2.507257 3.054826 2.494810 4.331146 4.698727 0.000000 6.905471 8.323889 8.695487 2.769198 2.152616 4.197573 1.095671 5.238805 2.151778 5.334587 2.779518 5.573010 4.182281 6.323956 5.194347 7.836576 2.544133 3.070287 2.514088 3.054496 4.705113 4.400496 1.748416 0.000000 5.152614 6.885981 7.367243 3.486052 4.682718 2.144581 5.993722 1.094532 7.244803 2.145894 7.683340 2.828644 9.093884 4.186893 9.786845 6.323400 3.810501 3.763224 4.838571 4.803479 2.429561 2.467245 6.129726 6.192938 0.000000 5.893132 7.325017 8.187768 2.827521 4.221472 2.148312 5.250596 1.094548 6.633787 2.147537 7.373972 3.483463 8.810766 4.674447 9.720598 6.993841 3.203875 2.601595 4.745484 4.372598 2.449299 3.055274 5.104771 5.461966 1.747302 0.000000 9.279542 10.776573 10.979912 4.679866 3.484328 5.989553 2.145517 7.237555 1.094681 7.635422 2.141651 7.917368 2.729989 8.776998 4.152174 10.225887 4.856704 4.779327 3.834661 3.733563 6.114326 6.200722 2.395551 2.504311 8.105085 7.335651 0.000000 9.208347 10.978622 11.035786 4.199640 2.783797 5.208921 2.153873 6.602551 1.095582 7.305778 2.152447 7.601865 2.786666 8.699786 4.202580 10.290675 4.724663 4.382288 3.122031 2.554553 5.067796 5.393299 2.507752 3.056256 7.315300 6.726675 1.748133 0.000000 4.072016 5.108010 6.248109 4.114141 5.580865 3.497099 6.508818 2.141494 7.956338 1.094879 8.409487 2.147338 9.921486 2.714482 10.597749 4.969752 3.818716 4.235091 5.790354 6.086919 4.275924 3.834229 6.563596 6.327628 2.435604 2.442225 8.629161 8.313318 0.000000 4.103843 5.233923 6.328798 2.860647 4.300941 2.883897 4.989632 2.162958 6.468125 1.094679 6.960144 2.150127 8.482979 2.791525 9.219141 5.052293 2.290015 3.004042 4.587275 4.999386 3.855626 3.310584 5.056587 4.685819 3.053968 2.463956 7.055623 6.947969 1.744398 0.000000 7.797379 9.389932 9.186263 4.674781 3.498567 5.749064 2.768634 7.037922 2.149715 7.164823 1.095900 6.954550 2.150158 7.655384 2.759513 8.666203 4.532293 5.279746 3.113884 4.118674 6.128002 5.526733 3.723127 2.533126 7.806434 7.492730 2.509372 3.054671 8.235630 6.712311 0.000000 7.798597 9.706068 9.329747 4.281367 2.882547 5.017652 2.834575 6.472379 2.162210 6.905955 1.094495 6.686146 2.145940 7.658161 2.757590 8.825841 4.481777 5.002883 2.269569 3.152606 5.161631 4.690529 3.846963 3.144719 7.069750 6.983635 3.054669 2.501342 7.997242 6.691809 1.749553 0.000000 2.690147 4.680093 4.819287 4.300868 5.351883 3.330124 6.534512 2.745628 7.731342 2.152418 7.747080 1.095178 9.175371 2.145781 9.536227 3.884276 4.020764 4.981252 5.075155 5.868024 4.130759 2.875241 6.978821 6.362646 2.578571 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5.292230 1.097061 6.671467 2.155152 7.414668 3.500508 8.853778 4.695214 9.761973 7.035522 3.241742 2.615492 4.759632 4.380339 2.452953 3.063035 5.142569 5.525851 1.755912 0.000000 9.270612 10.662762 10.949398 4.706110 3.503183 6.025337 2.156071 7.280828 1.097083 7.665448 2.150249 7.932049 2.747878 8.752602 4.181763 10.172670 4.871154 4.818021 3.853644 3.749361 6.153331 6.233253 2.412751 2.511416 8.151987 7.385189 0.000000 9.269560 10.945594 11.106093 4.215892 2.800608 5.243593 2.161233 6.636108 1.098082 7.339630 2.159262 7.651804 2.804510 8.722992 4.224025 10.320944 4.738759 4.388103 3.155746 2.561098 5.096543 5.449765 2.513090 3.064774 7.359939 6.744077 1.755824 0.000000 4.106039 5.140079 6.302247 4.130521 5.611504 3.516365 6.535484 2.152386 7.999355 1.096984 8.482981 2.155177 10.003219 2.736156 10.698125 5.009169 3.844040 4.229395 5.835087 6.117248 4.297288 3.854919 6.561516 6.366319 2.446492 2.453695 8.664813 8.346065 0.000000 4.127738 5.211175 6.360983 2.863217 4.321467 2.895071 5.001419 2.169262 6.500287 1.096273 7.039399 2.155809 8.568862 2.789216 9.335634 5.061994 2.313055 2.972115 4.635340 5.011067 3.863707 3.329862 5.023911 4.720317 3.062250 2.466656 7.076421 6.963415 1.751705 0.000000 7.848338 9.388913 9.227522 4.708385 3.506641 5.763377 2.783342 7.082126 2.157855 7.237274 1.098321 7.006049 2.158155 7.701668 2.778739 8.694350 4.582149 5.331008 3.112603 4.109697 6.117835 5.526455 3.744200 2.551282 7.831115 7.547670 2.517630 3.062584 8.315953 6.806810 0.000000 7.941922 9.801304 9.499295 4.309607 2.889989 5.032910 2.847506 6.511505 2.168301 6.989983 1.096079 6.787431 2.152227 7.766717 2.766072 8.959278 4.536663 5.027227 2.291191 3.129360 5.135561 4.720382 3.859216 3.164191 7.095129 7.010710 3.062089 2.502225 8.081368 6.786153 1.755781 0.000000 2.711275 4.715854 4.877907 4.328140 5.407470 3.375917 6.563467 2.776968 7.793311 2.161803 7.825660 1.097208 9.273150 2.152592 9.639868 3.921484 4.021783 4.994232 5.140932 5.955915 4.192539 2.925787 6.989029 6.360515 2.611676 3.777143 8.631389 8.172338 2.532263 3.062611 7.618616 7.192827 0.000000 2.680276 4.701210 4.889277 3.205343 4.127360 2.818507 5.085482 2.850151 6.299635 2.165290 6.290253 1.095155 7.763748 2.144293 8.161013 3.912113 2.633237 4.031730 3.809751 4.898011 3.846152 2.312872 5.609644 4.740543 3.265300 3.829282 7.077273 6.820723 3.063544 2.490911 5.978054 5.772487 1.758374 0.000000 10.418532 12.191397 11.927216 6.286738 4.762922 7.126749 4.236340 8.624997 2.781330 9.242792 2.156482 9.207090 1.097011 10.196473 2.160293 11.403738 6.647068 6.721437 4.548051 4.625459 7.002090 6.992750 4.887188 4.745337 9.227582 8.938310 3.053309 2.578371 10.313327 8.951739 3.061279 2.504268 9.628612 8.223119 0.000000 10.348831 11.864604 11.711421 6.573520 5.166713 7.665859 4.201609 9.069950 2.780920 9.437168 2.157341 9.373249 1.096967 10.150447 2.160424 11.197907 6.684562 6.960366 5.015804 5.344481 7.757399 7.564161 4.807183 4.367569 9.810500 9.373228 2.516958 3.133156 10.504530 8.974148 2.506037 3.056874 9.953865 8.371725 1.755497 0.000000 2.123955 2.754108 3.973406 5.578952 6.849433 5.115471 7.639247 4.173679 9.015474 2.760264 9.160294 2.146204 10.658391 1.101551 11.074161 2.666437 4.910136 5.985512 6.754141 7.590307 6.077782 4.968736 7.901340 7.166488 4.327245 4.809975 9.648462 9.577756 2.495711 3.122471 8.733641 8.754644 2.488171 3.047712 11.168609 11.156224 0.000000 2.120283 2.752374 4.024951 4.744887 5.881626 4.753819 6.402370 4.204134 7.752993 2.740902 7.889259 2.145554 9.376413 1.100674 9.821712 2.688095 3.840443 5.186302 5.803153 6.780976 5.831692 4.631419 6.694284 5.767102 4.736941 4.825629 8.277794 8.444806 3.007869 2.532976 7.349019 7.633570 3.053341 2.496281 9.982168 9.770370 1.760341 0.000000 9.602909 11.467675 10.754101 6.854183 5.464720 7.427395 5.307551 8.903898 4.246481 9.326911 2.817943 8.877745 2.177991 9.734714 1.095175 10.504211 7.000157 7.609238 4.753547 5.591367 7.478890 6.926385 6.268673 5.473325 9.368106 9.493507 4.743803 4.435732 10.419853 9.184583 3.139764 2.583473 9.170406 7.807934 2.522944 3.077385 10.779252 9.656823 0.000000 9.524632 11.115168 10.510519 7.118316 5.820914 7.947914 5.278402 9.336742 4.245300 9.519027 2.817361 9.049141 2.177699 9.684132 1.095215 10.276752 7.034273 7.821076 5.204147 6.202078 8.193513 7.504881 6.204981 5.145475 9.944892 9.905225 4.414769 4.781220 10.608576 9.204765 2.595549 3.124001 9.511663 7.963347 3.077142 2.523563 10.764321 9.434211 1.767445 0.000000 11.022206 12.727118 12.114287 8.026668 6.579177 8.802845 6.059379 10.280828 4.736608 10.677308 3.506941 10.323086 2.184215 11.111224 1.094290 11.855757 8.148313 8.643452 6.059338 6.684157 8.843262 8.424213 6.876998 6.202553 10.838991 10.772074 4.855577 4.912385 11.773845 10.406057 3.784114 3.773168 10.715556 9.251608 2.506240 2.505493 12.167833 10.908586 1.768369 1.768353 0.000000 3.221717 1.011498 2.457459 8.446286 9.464466 8.294357 9.927249 7.624846 11.144967 6.160810 11.009992 5.247810 12.384585 3.745423 12.520882 2.044042 7.528297 8.938615 9.190747 10.389806 9.335943 7.955152 10.308270 9.156338 7.841056 8.282035 11.614872 11.931470 6.008479 6.183334 10.289889 10.736910 5.579311 5.675830 13.123132 12.761842 3.582074 3.752846 12.318625 11.928281 13.567501 0.000000 2.617557 1.010100 3.214107 7.083454 8.238510 6.937882 8.739130 6.147329 10.064231 4.639400 10.115352 3.972522 11.564631 2.467672 11.881183 2.043112 6.201985 7.470390 8.104459 9.124992 7.974869 6.753345 9.013365 8.042656 6.437205 6.712545 10.546003 10.790682 4.422408 4.616192 9.487403 9.853616 4.452217 4.550899 12.228792 11.939062 2.156632 2.364412 11.697451 11.390091 12.956039 1.688838 0.000000 3.153082 2.471281 1.013009 8.656910 9.374312 8.493466 9.853460 8.180016 10.847039 6.896119 10.398428 5.610148 11.634180 4.371473 11.499127 2.038889 7.756936 9.376928 8.853314 10.312771 9.507373 7.890715 10.455095 9.062805 8.346784 9.035521 11.370843 11.662429 7.046951 7.003375 9.625333 10.051373 5.803731 5.678388 12.423987 12.081146 4.669574 4.548778 11.221469 10.835964 12.494010 2.307515 3.468951 0.000000 2.465005 3.194381 1.011516 7.789141 8.392271 7.477708 9.033667 7.327898 9.950104 6.249536 9.401691 4.793409 10.615031 3.915316 10.415836 2.016297 7.005314 8.629858 7.752663 9.258925 8.421236 6.732236 9.734806 8.353264 7.398913 8.292905 10.590415 10.687139 6.553706 6.517190 8.721584 8.921787 4.808919 4.711198 11.337478 11.179116 4.422447 4.355667 10.019557 9.836690 11.413158 3.447795 4.024780 1.679417 0.000000 C13H29N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8795,1.0612,-.4604;-5.5102,1.4828,1.2217;-5.2201,2.9557,-.556;1.0204,-1.9414,.2692;2.3763,-1.3041,-.0486;.2685,-2.4095,-.9805;3.125,-.8284,1.2014;-1.0653,-3.1161,-.6916;4.5144,-.2365,.9257;-2.0931,-2.2864,.0944;4.5001,1.0733,.1297;-2.4679,-.9607,-.5737;5.8935,1.6815,-.0567;-3.564,-.2135,.1801;5.873,2.9895,-.8507;-4.8191,1.7737,.0603;.4096,-1.2161,.8193;1.1673,-2.7948,.9447;2.2194,-.4626,-.7332;3.0019,-2.0277,-.588;.9111,-3.0969,-1.5443;.0972,-1.549,-1.638;3.2304,-1.6763,1.8895;2.5136,-.082,1.7257;-1.5144,-3.4213,-1.6449;-.8624,-4.0405,-.1367;5.02,-.058,1.8828;5.1229,-.9777,.3907;-2.9994,-2.8903,.2255;-1.7147,-2.0861,1.1037;3.8556,1.7989,.644;4.051,.9083,-.8565;-2.8009,-1.1488,-1.6021;-1.5864,-.3144,-.6426;6.5379,.954,-.5655;6.3449,1.857,.9275;-4.4529,-.8616,.2362;-3.2311,-.0604,1.218;5.455,2.8354,-1.8512;5.2587,3.7442,-.3481;6.8788,3.4038,-.9698;-6.4103,1.9304,1.3338;-5.504,.5173,1.5186;-5.5688,3.6697,.0723;-4.5317,3.3199,-1.2015; 0.5229964 0.1360279 0.1141064 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= 529 529 529 529 529 MxSgAt= 45 MxSgA2= 45. 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 NBasis= 526 RedAO= T EigKep= 3.96D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 529 529 529 529 529 MxSgAt= 45 MxSgA2= 45. 1 -1.19490397e+00 3.57109330e-01 1.13842025e+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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003330014 -0.003448592 -0.006422778 -0.002990515 -0.000655805 0.007465671 0.002956823 0.007956965 -0.003918522 0.000070585 0.000280774 0.001823789 0.000196356 0.000578238 -0.001603748 0.000420322 -0.000426432 -0.002899262 -0.000485785 -0.000894371 0.002169066 -0.003071557 -0.001317430 -0.001276978 0.000233258 -0.002242459 0.001152028 -0.001879395 -0.000031539 0.002661628 -0.000215671 0.001564977 -0.000729562 0.000965535 -0.000850957 -0.001311747 0.000861637 -0.001665931 0.000123562 -0.004027275 -0.006049487 0.002208992 0.002682585 0.001357913 -0.001341329 0.000243426 0.002577697 0.000667407 0.000345701 0.000886121 0.000398006 -0.000947839 -0.001197211 0.000591653 0.000581855 0.000904606 -0.000247109 -0.000373013 -0.001330418 -0.000953067 -0.000154023 -0.001477367 -0.000964981 0.000723235 0.001084515 -0.000241093 -0.001241885 -0.001122833 0.000689272 0.000468805 0.001467474 0.000866539 -0.000907629 0.000937518 -0.001439162 -0.000660996 -0.001537342 0.000960514 0.001048032 -0.000664685 0.001315471 -0.000490260 -0.000946475 -0.001459992 -0.001499258 0.000734952 0.000221743 0.000834591 -0.000440591 0.000832278 0.000337844 0.001024994 0.001324691 -0.000429843 0.000252987 -0.001087827 -0.000675794 0.000645793 -0.001246761 0.000979740 -0.000199041 0.000221410 -0.000632543 -0.001181942 -0.001371693 0.000604938 -0.000676578 0.001673357 -0.000745142 0.001670002 -0.000404378 0.001477970 0.000452771 0.001014238 -0.001200729 0.000945391 -0.001886986 0.000228042 0.001645767 0.001825265 0.002114993 -0.001141702 -0.000632152 0.000008228 0.003096387 0.000798957 -0.001866842 -0.002096309 0.000495625 0.000770345 0.002132829 0.002405476 0.002011135 -0.000603174 -0.002467509 0.007956965 0.001867054 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -677.381794922936 -677.381795519850 -0.000000596914 -677.381795524427 -0.000000004577 -677.381795525791 -0.000000001363 -677.381795525966 -0.000000000175 -677.381795526025 -0.000000000059 -677.381795526 6 6.740452488248e+02 -3.700460812134e+03 1.284942639523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 Requested convergence on RMS density matrix=1.00D-08 within 128 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT20833.500S Mon Oct 7 12:10:27 2024 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.369474 -0.514068 -0.459339 -0.239230 -0.125494 -0.218216 -0.368965 -0.582789 -0.341367 -0.142228 -0.091778 -0.079754 -0.252496 -0.582736 -0.628995 0.255434 0.146898 0.141673 0.142323 0.141229 0.142072 0.152518 0.144518 0.146532 0.146519 0.145967 0.142083 0.147320 0.139556 0.149591 0.137870 0.138787 0.138485 0.143422 0.142516 0.141743 0.143882 0.150422 0.141441 0.141751 0.143836 0.293401 0.293502 0.278902 0.282737 -0.00000 -14.32184 -14.31480 -14.27089 -10.26617 -10.18033 -10.15419 -10.15273 -10.15192 -10.15185 -10.15158 -10.15061 -10.15058 -10.15030 -10.15016 -10.14989 -10.14826 -0.97627 -0.86988 -0.86245 -0.80709 -0.79455 -0.77233 -0.74610 -0.71545 -0.67931 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2.45415 2.46066 2.47977 2.51772 2.52252 2.52718 2.53279 2.53976 2.54539 2.54722 2.56509 2.56810 2.57052 2.58051 2.58750 2.59174 2.59637 2.60457 2.61146 2.61312 2.62082 2.63464 2.63733 2.64274 2.64564 2.65624 2.66441 2.67859 2.69396 2.69963 2.70445 2.71173 2.72211 2.73013 2.73219 2.74186 2.74500 2.75835 2.76123 2.77698 2.78680 2.79044 2.79650 2.80417 2.80938 2.82322 2.82836 2.83985 2.84646 2.86883 2.87465 2.88387 2.89944 2.91300 2.93779 2.94972 2.95528 2.95974 2.97247 2.97758 2.98323 2.98808 2.99701 3.02864 3.03243 3.04378 3.05897 3.08552 3.09988 3.11514 3.19207 3.24033 3.27642 3.33668 3.39996 3.40524 3.43875 3.46275 3.47164 3.49135 3.57734 3.70608 3.76375 3.78546 3.80702 3.80948 3.81462 3.81973 3.83383 3.84853 3.85522 3.87404 3.87753 3.88328 3.89427 3.95492 4.00689 4.01340 4.05164 4.07120 4.09412 4.11781 4.15557 4.20429 4.24670 4.29214 4.34234 4.38807 4.42225 4.45508 4.69241 4.76195 4.78808 5.09835 5.13259 23.85250 23.86488 23.88354 23.88818 23.89306 23.91029 23.91675 23.93015 23.93421 23.94560 23.95695 23.96305 23.98371 35.53680 35.67360 35.71473 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.368061 -0.511207 -0.460261 -0.245147 -0.142863 -0.210340 -0.358873 -0.587677 -0.341634 -0.139347 -0.098894 -0.101678 -0.251310 -0.568048 -0.629745 0.243926 0.147829 0.143102 0.142754 0.142427 0.142668 0.153849 0.144923 0.147824 0.147322 0.147962 0.142910 0.148383 0.140862 0.150600 0.138412 0.139460 0.139574 0.145094 0.142803 0.142745 0.146886 0.153146 0.142283 0.142756 0.144987 0.293452 0.293495 0.279232 0.283422 -0.00000 -1.13396137e+00 3.49346977e-01 1.19957422e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8822 0.8880 3.0490 4.2886 -80.2220 -96.0848 -108.5592 -10.2425 -16.4934 2.6393 14.7333 -1.1294 -13.6039 -10.2425 -16.4934 2.6393 -241.1803 60.4033 3.9290 -74.0726 67.1979 102.2025 -5.1838 0.7162 4.3767 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -677.3817955 4.782E-9 6.357E-6 -4.2490653,9.3666112,-5.1175459,-2.1875837,-6.5806194,14.4782932 C01 [X(C13H29N3)] -0.3697931 0.8810919 1.3906186 0.000014605 0.000016852 -0.000011306 -0.000001298 0.000002182 -0.000001872 0.000019667 -0.000021657 0.000009484 -0.000002886 0.000000631 0.000009160 -0.000000618 -0.000000916 -0.000004109 0.000000312 0.000000880 -0.000002008 -0.000001476 0.000001091 0.000008831 -0.000005622 -0.000003209 0.000002019 -0.000000003 -0.000007795 0.000001920 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4889,3.667,.2417;-2.0862,4.8929,2.1928;-.8018,5.8688,.516;-.8734,-2.0847,-.0709;.4447,-2.6996,-.5504;-1.7443,-1.5607,-1.2169;1.3198,-3.2164,.597;-3.1051,-.9996,-.7749;2.6236,-3.8923,.1499;-3.0432,.1614,.2305;3.6275,-2.9512,-.5254;-2.2411,1.37,-.2597;4.9498,-3.6361,-.884;-2.2874,2.5402,.7184;5.9486,-2.6917,-1.5564;-1.4756,4.7356,.9626;-.6495,-1.2693,.6269;-1.4386,-2.8325,.5012;.994,-1.9495,-1.1308;.2314,-3.5272,-1.2399;-1.9195,-2.3755,-1.9302;-1.1877,-.7927,-1.7668;.7342,-3.931,1.1886;1.5592,-2.3834,1.2712;-3.6527,-.6656,-1.6649;-3.6968,-1.8126,-.3361;3.1051,-4.3472,1.0244;2.3861,-4.718,-.534;-4.0684,.4796,.4566;-2.6199,-.1907,1.1785;3.8301,-2.1033,.1426;3.1901,-2.527,-1.4365;-2.628,1.6974,-1.2328;-1.1954,1.0856,-.4173;4.7459,-4.4862,-1.5468;5.3969,-4.0556,.0256;-3.3396,2.8314,.8644;-1.9281,2.19,1.6981;5.5382,-2.2826,-2.4857;6.1922,-1.8477,-.9023;6.884,-3.2038,-1.8021;-2.2734,5.8433,2.484;-2.8388,4.2539,2.4062;-.425,6.4595,1.2477;-.1169,5.6666,-.2003; Gaussian 16 GINC-CIBELES09 APULGAR Optimization CONF1011 water EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4889,3.667,.2417;-2.0862,4.8929,2.1928;-.8018,5.8688,.516;-.8734,-2.0847,-.0709;.4447,-2.6996,-.5504;-1.7443,-1.5607,-1.2169;1.3198,-3.2164,.597;-3.1051,-.9996,-.7749;2.6236,-3.8923,.1499;-3.0432,.1614,.2305;3.6275,-2.9512,-.5254;-2.2411,1.37,-.2597;4.9498,-3.6361,-.884;-2.2874,2.5402,.7184;5.9486,-2.6917,-1.5564;-1.4756,4.7356,.9626;-.6495,-1.2693,.6269;-1.4386,-2.8325,.5012;.994,-1.9495,-1.1308;.2314,-3.5272,-1.2399;-1.9195,-2.3755,-1.9302;-1.1877,-.7927,-1.7668;.7342,-3.931,1.1886;1.5592,-2.3834,1.2712;-3.6527,-.6656,-1.6649;-3.6968,-1.8126,-.3361;3.1051,-4.3472,1.0244;2.3861,-4.718,-.534;-4.0684,.4796,.4566;-2.6199,-.1907,1.1785;3.8301,-2.1033,.1426;3.1901,-2.527,-1.4365;-2.628,1.6974,-1.2328;-1.1954,1.0856,-.4173;4.7459,-4.4862,-1.5468;5.3969,-4.0556,.0256;-3.3396,2.8314,.8644;-1.9281,2.19,1.6981;5.5382,-2.2826,-2.4857;6.1922,-1.8477,-.9023;6.884,-3.2038,-1.8021;-2.2734,5.8433,2.484;-2.8388,4.2539,2.4062;-.425,6.4595,1.2477;-.1169,5.6666,-.2003; Optimization CONF1011 water 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.461 1.2891 1.3824 1.0115 1.0101 1.3921 1.013 1.0115 1.5315 1.5318 1.0963 1.0982 1.5328 1.096 1.0982 1.5368 1.097 1.0964 1.5351 1.0971 1.0981 1.5371 1.0971 1.0971 1.5328 1.0971 1.0981 1.5312 1.097 1.0963 1.5318 1.0983 1.0961 1.5258 1.0972 1.0952 1.5303 1.097 1.097 1.1016 1.1007 1.0952 1.0952 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 117.5493 116.4136 116.4306 113.3145 115.0254 113.0906 112.1022 113.105 108.7868 109.4274 109.7538 109.2727 106.2653 113.1038 108.8073 109.3909 109.9392 109.0747 106.2978 114.4024 108.859 109.0388 108.4711 109.7537 105.9738 114.5394 108.5742 109.1659 108.8835 109.1274 106.2236 115.355 108.6542 108.7851 108.7103 108.6504 106.313 114.4719 108.8539 109.1972 108.5603 109.202 106.2334 114.0724 108.4413 109.7942 109.0597 109.1499 106.008 113.2048 109.0787 110.0261 109.1718 108.8401 106.2828 112.5981 109.5636 109.9574 109.208 108.6806 106.6517 112.9781 109.1172 109.1866 109.5185 109.5313 106.2876 111.4552 111.1858 110.9429 108.463 108.4628 106.1355 111.0252 110.9995 111.5772 107.5899 107.7381 107.7339 125.9765 120.0286 113.9949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 178.1167 56.9679 -60.9026 4.0726 -175.9178 -159.0057 20.9852 -21.2412 158.7496 -149.9992 30.0093 -19.4242 160.5844 179.6635 57.1862 -58.5456 57.4372 -65.04 179.2282 -58.2643 179.2584 63.5266 177.1467 55.6394 -59.5437 -61.1691 177.3236 62.1406 54.988 -66.5193 178.2976 177.5888 55.6677 -59.7256 -60.567 177.5119 62.1186 55.6205 -66.3006 178.3061 58.4281 -179.2527 -63.9141 -179.8517 -57.5325 57.8061 -64.4957 57.8235 173.1621 66.1395 -172.1946 -56.6197 -172.1083 -50.4424 65.1325 -56.5669 65.099 -179.3261 57.5784 179.3132 -65.2848 -64.7108 57.0239 172.426 179.9926 -58.2727 57.1294 176.5596 54.8006 -61.4202 54.733 -67.026 176.7533 -60.6838 177.5572 61.3365 175.7565 54.014 -62.8955 54.3634 -67.3791 175.7114 -61.03 177.2274 60.3179 -179.9381 57.9845 -57.7946 -58.2313 179.6913 63.9122 57.381 -64.6964 179.5246 178.6426 -58.6337 56.2237 -59.4134 63.3103 178.1677 56.5701 179.2939 -65.8487 -59.8263 59.7993 179.9751 62.0256 -178.3487 -58.173 178.2236 -62.1508 58.0249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00152 0.00178 0.00219 0.00244 0.00249 0.00286 0.00309 0.00336 0.00357 0.00378 0.00411 0.00439 0.00833 0.01023 0.01220 0.01973 0.03149 0.03246 0.03325 0.03451 0.03578 0.03687 0.03741 0.03749 0.03765 0.03777 0.03795 0.03828 0.03840 0.03857 0.03880 0.03912 0.03938 0.03986 0.04089 0.04191 0.04211 0.04487 0.04513 0.04525 0.04889 0.05905 0.06906 0.06939 0.06947 0.07083 0.07155 0.07198 0.07323 0.07331 0.07439 0.07490 0.09389 0.09650 0.09927 0.10567 0.10664 0.11203 0.11557 0.11942 0.12454 0.12468 0.12913 0.13000 0.13236 0.13547 0.13727 0.14635 0.14868 0.15579 0.15633 0.16579 0.17455 0.18904 0.19586 0.20738 0.20991 0.21733 0.21799 0.22465 0.22796 0.23518 0.24400 0.26084 0.26809 0.27003 0.27356 0.27737 0.28255 0.28675 0.29306 0.29714 0.30755 0.30824 0.31323 0.31625 0.31745 0.31802 0.31816 0.31866 0.31905 0.31922 0.31996 0.32065 0.32111 0.32200 0.32522 0.32571 0.32680 0.32723 0.32847 0.32915 0.33030 0.33134 0.33281 0.33392 0.33491 0.33695 0.33853 0.34044 0.35514 0.39622 0.44764 0.45895 0.46182 0.46274 0.46711 0.49223 0.71968 Angle between quadratic step and forces= 70.27 degrees. 1 2 0.00029151 0.00000006 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.76090 2.43597 2.61230 1.91145 1.90881 2.63061 1.91431 1.91149 2.89415 2.89463 2.07168 2.07533 2.89652 2.07122 2.07524 2.90420 2.07302 2.07183 2.90094 2.07313 2.07508 2.90466 2.07316 2.07314 2.89656 2.07319 2.07507 2.89346 2.07300 2.07166 2.89463 2.07553 2.07129 2.88342 2.07342 2.06954 2.89176 2.07305 2.07297 2.08163 2.07997 2.06958 2.06966 2.06791 2.05162 2.03180 2.03210 1.97771 2.00757 1.97380 1.95655 1.97406 1.89869 1.90987 1.91557 1.90717 1.85468 1.97403 1.89905 1.90923 1.91880 1.90371 1.85525 1.99670 1.89995 1.90309 1.89318 1.91556 1.84959 1.99909 1.89498 1.90530 1.90038 1.90463 1.85395 2.01332 1.89637 1.89866 1.89735 1.89631 1.85551 1.99791 1.89986 1.90585 1.89473 1.90593 1.85412 1.99094 1.89266 1.91627 1.90345 1.90502 1.85019 1.97580 1.90378 1.92032 1.90541 1.89962 1.85498 1.96521 1.91225 1.91912 1.90604 1.89683 1.86142 1.97184 1.90446 1.90567 1.91146 1.91168 1.85507 1.94526 1.94056 1.93632 1.89304 1.89303 1.85241 1.93775 1.93731 1.94739 1.87780 1.88039 1.88031 2.19870 2.09489 1.98959 3.10872 0.99428 -1.06295 0.07108 -3.07035 -2.77517 0.36626 -0.37073 2.77070 -2.61798 0.52376 -0.33902 2.80273 3.13572 0.99809 -1.02181 1.00247 -1.13516 3.12812 -1.01690 3.12865 1.10875 3.09179 0.97109 -1.03923 -1.06760 3.09488 1.08456 0.95972 -1.16098 3.11188 3.09951 0.97158 -1.04241 -1.05709 3.09817 1.08417 0.97076 -1.15716 3.11203 1.01976 -3.12855 -1.11551 -3.13901 -1.00413 1.00891 -1.12566 1.00921 3.02225 1.15435 -3.00536 -0.98820 -3.00386 -0.88039 1.13678 -0.98728 1.13619 -3.12983 1.00493 3.12961 -1.13943 -1.12942 0.99526 3.00940 3.14146 -1.01705 0.99710 3.08155 0.95645 -1.07198 0.95527 -1.16982 3.08493 -1.05913 3.09896 1.07052 3.06753 0.94272 -1.09773 0.94882 -1.17599 3.06674 -1.06517 3.09320 1.05275 -3.14051 1.01202 -1.00871 -1.01633 3.13620 1.11548 1.00149 -1.12916 3.13329 3.11790 -1.02335 0.98129 -1.03696 1.10497 3.10961 0.98733 3.12927 -1.14928 -1.04417 1.04370 3.14116 1.08255 -3.11277 -1.01531 3.11059 -1.08474 1.01273 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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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-0.00019 -0.00019 -0.00020 -0.00020 -0.00020 -0.00021 -0.00019 -0.00019 -0.00020 -0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 -0.00017 -0.00017 -0.00016 -0.00017 -0.00018 -0.00017 -0.00016 -0.00017 -0.00016 -0.00008 -0.00009 -0.00008 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00024 -0.00023 -0.00025 -0.00023 -0.00023 -0.00025 -0.00025 -0.00024 -0.00026 0.00010 0.00010 0.00009 0.00012 0.00012 0.00011 0.00009 0.00009 0.00008 -0.00009 -0.00009 -0.00011 -0.00009 -0.00009 -0.00011 -0.00008 -0.00007 -0.00010 0.00005 0.00001 0.00009 0.00004 0.00000 0.00008 0.00006 0.00002 0.00010 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00009 0.00002 0.00001 -0.00001 -0.00001 -0.00011 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00021 0.00017 0.00021 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00006 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00014 0.00016 0.00012 -0.00003 -0.00014 -0.00008 0.00003 -0.00003 0.00008 -0.00049 -0.00059 0.00020 0.00010 -0.00007 -0.00005 -0.00007 -0.00006 -0.00005 -0.00007 -0.00009 -0.00007 -0.00009 0.00007 0.00008 0.00007 0.00006 0.00007 0.00006 0.00008 0.00009 0.00008 -0.00019 -0.00019 -0.00020 -0.00020 -0.00020 -0.00021 -0.00019 -0.00019 -0.00020 -0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 -0.00017 -0.00017 -0.00016 -0.00017 -0.00018 -0.00017 -0.00016 -0.00017 -0.00016 -0.00008 -0.00009 -0.00008 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00024 -0.00023 -0.00025 -0.00023 -0.00023 -0.00025 -0.00025 -0.00024 -0.00026 0.00010 0.00010 0.00009 0.00012 0.00012 0.00011 0.00009 0.00009 0.00008 -0.00009 -0.00009 -0.00011 -0.00009 -0.00009 -0.00011 -0.00008 -0.00007 -0.00010 0.00005 0.00001 0.00009 0.00004 0.00000 0.00008 0.00006 0.00002 0.00010 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 2.76099 2.43599 2.61231 1.91144 1.90880 2.63050 1.91427 1.91145 2.89416 2.89463 2.07167 2.07532 2.89653 2.07121 2.07523 2.90421 2.07301 2.07182 2.90095 2.07312 2.07507 2.90467 2.07315 2.07314 2.89658 2.07318 2.07506 2.89347 2.07299 2.07164 2.89464 2.07552 2.07128 2.88342 2.07341 2.06953 2.89179 2.07304 2.07295 2.08160 2.07995 2.06957 2.06965 2.06790 2.05161 2.03180 2.03210 1.97774 2.00778 1.97398 1.95677 1.97405 1.89868 1.90987 1.91557 1.90716 1.85470 1.97403 1.89904 1.90923 1.91880 1.90371 1.85526 1.99671 1.89994 1.90309 1.89317 1.91556 1.84961 1.99909 1.89497 1.90530 1.90038 1.90462 1.85397 2.01332 1.89637 1.89866 1.89734 1.89631 1.85552 1.99791 1.89986 1.90585 1.89473 1.90593 1.85414 1.99094 1.89265 1.91626 1.90345 1.90503 1.85021 1.97580 1.90378 1.92031 1.90540 1.89961 1.85500 1.96523 1.91223 1.91911 1.90604 1.89682 1.86144 1.97183 1.90446 1.90566 1.91146 1.91167 1.85509 1.94523 1.94053 1.93629 1.89306 1.89305 1.85247 1.93774 1.93729 1.94739 1.87781 1.88039 1.88032 2.19869 2.09488 1.98962 3.10887 0.99444 -1.06283 0.07105 -3.07049 -2.77525 0.36629 -0.37076 2.77078 -2.61847 0.52317 -0.33882 2.80283 3.13565 0.99804 -1.02188 1.00240 -1.13521 3.12805 -1.01699 3.12858 1.10866 3.09186 0.97117 -1.03917 -1.06754 3.09495 1.08462 0.95980 -1.16089 3.11196 3.09932 0.97140 -1.04261 -1.05730 3.09797 1.08396 0.97057 -1.15735 3.11183 1.01976 -3.12858 -1.11552 -3.13902 -1.00417 1.00888 -1.12567 1.00918 3.02223 1.15419 -3.00554 -0.98836 -3.00403 -0.88057 1.13661 -0.98744 1.13602 -3.12999 1.00485 3.12952 -1.13951 -1.12948 0.99518 3.00934 3.14139 -1.01713 0.99702 3.08131 0.95622 -1.07224 0.95504 -1.17005 3.08468 -1.05938 3.09872 1.07026 3.06763 0.94282 -1.09764 0.94894 -1.17587 3.06685 -1.06508 3.09329 1.05283 -3.14060 1.01193 -1.00881 -1.01642 3.13612 1.11537 1.00141 -1.12924 3.13320 3.11795 -1.02334 0.98138 -1.03692 1.10497 3.10970 0.98739 3.12929 -1.14918 -1.04415 1.04371 3.14117 1.08257 -3.11276 -1.01529 3.11062 -1.08470 1.01276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001214 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.119701e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.461 1.2891 1.3824 1.0115 1.0101 1.3921 1.013 1.0115 1.5315 1.5318 1.0963 1.0982 1.5328 1.096 1.0982 1.5368 1.097 1.0964 1.5351 1.0971 1.0981 1.5371 1.0971 1.0971 1.5328 1.0971 1.0981 1.5312 1.097 1.0963 1.5318 1.0983 1.0961 1.5258 1.0972 1.0952 1.5303 1.097 1.097 1.1016 1.1007 1.0952 1.0952 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 16 42 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 2 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 42 43 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 2 3 3 117.5493 116.4136 116.4306 113.3145 115.0254 113.0906 112.1022 113.105 108.7868 109.4274 109.7538 109.2727 106.2653 113.1038 108.8073 109.3909 109.9392 109.0747 106.2978 114.4024 108.859 109.0388 108.4711 109.7537 105.9738 114.5394 108.5742 109.1659 108.8835 109.1274 106.2236 115.355 108.6542 108.7851 108.7103 108.6504 106.313 114.4719 108.8539 109.1972 108.5603 109.202 106.2334 114.0724 108.4413 109.7942 109.0597 109.1499 106.008 113.2048 109.0787 110.0261 109.1718 108.8401 106.2828 112.5981 109.5636 109.9574 109.208 108.6806 106.6517 112.9781 109.1172 109.1866 109.5185 109.5313 106.2876 111.4552 111.1858 110.9429 108.463 108.4628 106.1355 111.0252 110.9995 111.5772 107.5899 107.7381 107.7339 125.9765 120.0286 113.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 16 16 16 14 14 42 42 43 43 44 44 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 37 38 2 3 1 3 1 3 1 2 1 2 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 178.1167 56.9679 -60.9026 4.0726 -175.9178 -159.0057 20.9852 -21.2412 158.7496 -149.9992 30.0093 -19.4242 160.5844 179.6635 57.1862 -58.5456 57.4372 -65.04 179.2282 -58.2643 179.2584 63.5266 177.1467 55.6394 -59.5437 -61.1691 177.3236 62.1406 54.988 -66.5193 178.2976 177.5888 55.6677 -59.7256 -60.567 177.5119 62.1186 55.6205 -66.3006 178.3061 58.4281 -179.2527 -63.9141 -179.8517 -57.5325 57.8061 -64.4957 57.8235 173.1621 66.1395 -172.1946 -56.6197 -172.1083 -50.4424 65.1325 -56.5669 65.099 -179.3261 57.5784 179.3132 -65.2848 -64.7108 57.0239 172.426 179.9926 -58.2727 57.1294 176.5596 54.8006 -61.4202 54.733 -67.026 176.7533 -60.6838 177.5572 61.3365 175.7565 54.014 -62.8955 54.3634 -67.3791 175.7114 -61.03 177.2274 60.3179 -179.9381 57.9845 -57.7946 -58.2313 179.6913 63.9122 57.381 -64.6964 179.5246 178.6426 -58.6337 56.2237 -59.4134 63.3103 178.1677 56.5701 179.2939 -65.8487 -59.8263 59.7993 179.9751 62.0256 -178.3487 -58.173 178.2236 -62.1508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 542 A 526 A 526 808 542 64 64 1064.1235853439 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0377674379 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.380388 0.000000 2.322819 2.326771 0.000000 5.792903 7.435124 7.975423 0.000000 6.700675 8.460258 8.724002 1.531519 0.000000 5.433407 7.306992 7.686994 1.531770 2.555982 0.000000 7.442837 8.939146 9.330007 2.556799 1.532772 3.926876 0.000000 5.042134 6.675876 7.358512 2.579405 3.942252 1.536837 5.135770 0.000000 8.605998 10.175225 10.351153 3.942767 2.580781 5.136419 1.535112 6.483870 0.000000 3.834781 5.210937 6.138481 3.137399 4.578229 2.597620 5.529873 1.537081 6.967858 0.000000 8.400346 10.077934 9.924491 4.606062 3.192810 5.591775 2.579823 7.014175 1.532796 7.399835 0.000000 2.468509 4.295295 4.786767 3.720319 4.884616 3.122846 5.869346 2.574294 7.178074 1.531152 7.292731 0.000000 9.800990 11.476804 11.197538 6.081009 4.613518 7.016383 3.942930 8.476130 2.558521 8.919172 1.531774 8.784120 0.000000 1.461005 2.783795 3.650755 4.900106 6.043903 4.567026 6.794441 3.927975 8.112766 2.543251 8.166240 1.525841 9.648377 0.000000 9.948991 11.667965 11.097075 7.008283 5.595126 7.783056 5.132120 9.243586 3.925419 9.601365 2.553060 9.233143 1.530256 10.018918 0.000000 1.289058 1.382371 1.392058 6.924295 7.826730 6.668263 8.436921 6.210208 9.586632 4.890472 9.345684 3.661575 10.713598 2.353363 10.799476 0.000000 5.021935 6.518356 7.140615 1.096284 2.151467 2.164086 2.769491 2.840442 4.221416 2.816735 4.738011 3.207081 6.263919 4.147664 7.094000 6.070710 0.000000 6.504900 7.934937 8.724666 1.098217 2.161133 2.159371 2.786661 2.786634 4.212843 3.407554 5.170449 4.345611 6.586124 5.443669 7.669775 7.582245 1.755659 0.000000 6.292299 8.206822 8.189164 2.151555 1.096044 2.767161 2.167148 4.222768 2.840791 4.754789 2.881845 4.716337 4.307426 5.860362 5.027928 7.427705 2.500630 3.059608 0.000000 7.543936 9.383654 9.614375 2.160631 1.098170 2.787651 2.157670 4.211538 2.790591 5.146907 3.517928 5.572856 4.733084 6.855087 5.786634 8.719990 3.059260 2.510602 1.755804 0.000000 6.435427 8.358047 8.671948 2.153145 2.756497 1.096996 4.193664 2.152568 5.221743 3.516723 5.750959 4.113755 7.061907 5.595955 7.883302 7.689794 3.061958 2.520334 3.051080 2.535556 0.000000 4.900382 6.986527 7.052399 2.154991 2.789367 1.096364 4.213011 2.168599 5.273237 2.888274 5.420928 2.838696 6.821567 4.300406 7.387700 6.172049 2.499314 3.060665 2.550036 3.125529 1.751394 0.000000 7.972919 9.317933 9.942214 2.753109 2.150385 4.188965 1.097051 5.214254 2.156430 5.651009 3.502685 6.249027 4.706832 7.157265 6.021737 8.946676 3.051963 2.529857 3.061605 2.512669 4.380452 4.719814 0.000000 6.852576 8.190424 8.616489 2.794324 2.158780 4.216743 1.098085 5.278019 2.160337 5.361084 2.797859 5.556470 4.208422 6.272416 5.230467 7.744996 2.556283 3.127567 2.505482 3.062238 4.727640 4.393804 1.755688 0.000000 5.204711 6.944985 7.455428 3.504174 4.708313 2.154994 6.029017 1.097071 7.286775 2.155934 7.715181 2.847965 9.134418 4.221565 9.813402 6.388769 3.825789 3.780233 4.850365 4.843118 2.449171 2.470362 6.168498 6.223846 0.000000 5.935868 7.345259 8.252972 2.848811 4.240828 2.156679 5.292230 1.097061 6.671467 2.155152 7.414668 3.500508 8.853778 4.695214 9.761973 7.035522 3.241742 2.615492 4.759632 4.380339 2.452953 3.063035 5.142569 5.525851 1.755912 0.000000 9.270612 10.662762 10.949398 4.706110 3.503183 6.025337 2.156071 7.280828 1.097083 7.665448 2.150249 7.932049 2.747878 8.752602 4.181763 10.172670 4.871154 4.818021 3.853644 3.749361 6.153331 6.233253 2.412751 2.511416 8.151987 7.385189 0.000000 9.269560 10.945594 11.106093 4.215892 2.800608 5.243593 2.161233 6.636108 1.098082 7.339630 2.159262 7.651804 2.804510 8.722992 4.224025 10.320944 4.738759 4.388103 3.155746 2.561098 5.096543 5.449765 2.513090 3.064774 7.359939 6.744077 1.755824 0.000000 4.106039 5.140079 6.302247 4.130521 5.611504 3.516365 6.535484 2.152386 7.999355 1.096984 8.482981 2.155177 10.003219 2.736156 10.698125 5.009169 3.844040 4.229395 5.835087 6.117248 4.297288 3.854919 6.561516 6.366319 2.446492 2.453695 8.664813 8.346065 0.000000 4.127738 5.211175 6.360983 2.863217 4.321467 2.895071 5.001419 2.169262 6.500287 1.096273 7.039399 2.155809 8.568862 2.789216 9.335634 5.061994 2.313055 2.972115 4.635340 5.011067 3.863707 3.329862 5.023911 4.720317 3.062250 2.466656 7.076421 6.963415 1.751705 0.000000 7.848338 9.388913 9.227522 4.708385 3.506641 5.763377 2.783342 7.082126 2.157855 7.237274 1.098321 7.006049 2.158155 7.701668 2.778739 8.694350 4.582149 5.331008 3.112603 4.109697 6.117835 5.526455 3.744200 2.551282 7.831115 7.547670 2.517630 3.062584 8.315953 6.806810 0.000000 7.941922 9.801304 9.499295 4.309607 2.889989 5.032910 2.847506 6.511505 2.168301 6.989983 1.096079 6.787431 2.152227 7.766717 2.766072 8.959278 4.536663 5.027227 2.291191 3.129360 5.135561 4.720382 3.859216 3.164191 7.095129 7.010710 3.062089 2.502225 8.081368 6.786153 1.755781 0.000000 2.711275 4.715854 4.877907 4.328140 5.407470 3.375917 6.563467 2.776968 7.793311 2.161803 7.825660 1.097208 9.273150 2.152592 9.639868 3.921484 4.021783 4.994232 5.140932 5.955915 4.192539 2.925787 6.989029 6.360515 2.611676 3.777143 8.631389 8.172338 2.532263 3.062611 7.618616 7.192827 0.000000 2.680276 4.701210 4.889277 3.205343 4.127360 2.818507 5.085482 2.850151 6.299635 2.165290 6.290253 1.095155 7.763748 2.144293 8.161013 3.912113 2.633237 4.031730 3.809751 4.898011 3.846152 2.312872 5.609644 4.740543 3.265300 3.829282 7.077273 6.820723 3.063544 2.490911 5.978054 5.772487 1.758374 0.000000 10.418532 12.191397 11.927216 6.286738 4.762922 7.126749 4.236340 8.624997 2.781330 9.242792 2.156482 9.207090 1.097011 10.196473 2.160293 11.403738 6.647068 6.721437 4.548051 4.625459 7.002090 6.992750 4.887188 4.745337 9.227582 8.938310 3.053309 2.578371 10.313327 8.951739 3.061279 2.504268 9.628612 8.223119 0.000000 10.348831 11.864604 11.711421 6.573520 5.166713 7.665859 4.201609 9.069950 2.780920 9.437168 2.157341 9.373249 1.096967 10.150447 2.160424 11.197907 6.684562 6.960366 5.015804 5.344481 7.757399 7.564161 4.807183 4.367569 9.810500 9.373228 2.516958 3.133156 10.504530 8.974148 2.506037 3.056874 9.953865 8.371725 1.755497 0.000000 2.123955 2.754108 3.973406 5.578952 6.849433 5.115471 7.639247 4.173679 9.015474 2.760264 9.160294 2.146204 10.658391 1.101551 11.074161 2.666437 4.910136 5.985512 6.754141 7.590307 6.077782 4.968736 7.901340 7.166488 4.327245 4.809975 9.648462 9.577756 2.495711 3.122471 8.733641 8.754644 2.488171 3.047712 11.168609 11.156224 0.000000 2.120283 2.752374 4.024951 4.744887 5.881626 4.753819 6.402370 4.204134 7.752993 2.740902 7.889259 2.145554 9.376413 1.100674 9.821712 2.688095 3.840443 5.186302 5.803153 6.780976 5.831692 4.631419 6.694284 5.767102 4.736941 4.825629 8.277794 8.444806 3.007869 2.532976 7.349019 7.633570 3.053341 2.496281 9.982168 9.770370 1.760341 0.000000 9.602909 11.467675 10.754101 6.854183 5.464720 7.427395 5.307551 8.903898 4.246481 9.326911 2.817943 8.877745 2.177991 9.734714 1.095175 10.504211 7.000157 7.609238 4.753547 5.591367 7.478890 6.926385 6.268673 5.473325 9.368106 9.493507 4.743803 4.435732 10.419853 9.184583 3.139764 2.583473 9.170406 7.807934 2.522944 3.077385 10.779252 9.656823 0.000000 9.524632 11.115168 10.510519 7.118316 5.820914 7.947914 5.278402 9.336742 4.245300 9.519027 2.817361 9.049141 2.177699 9.684132 1.095215 10.276752 7.034273 7.821076 5.204147 6.202078 8.193513 7.504881 6.204981 5.145475 9.944892 9.905225 4.414769 4.781220 10.608576 9.204765 2.595549 3.124001 9.511663 7.963347 3.077142 2.523563 10.764321 9.434211 1.767445 0.000000 11.022206 12.727118 12.114287 8.026668 6.579177 8.802845 6.059379 10.280828 4.736608 10.677308 3.506941 10.323086 2.184215 11.111224 1.094290 11.855757 8.148313 8.643452 6.059338 6.684157 8.843262 8.424213 6.876998 6.202553 10.838991 10.772074 4.855577 4.912385 11.773845 10.406057 3.784114 3.773168 10.715556 9.251608 2.506240 2.505493 12.167833 10.908586 1.768369 1.768353 0.000000 3.221717 1.011498 2.457459 8.446286 9.464466 8.294357 9.927249 7.624846 11.144967 6.160810 11.009992 5.247810 12.384585 3.745423 12.520882 2.044042 7.528297 8.938615 9.190747 10.389806 9.335943 7.955152 10.308270 9.156338 7.841056 8.282035 11.614872 11.931470 6.008479 6.183334 10.289889 10.736910 5.579311 5.675830 13.123132 12.761842 3.582074 3.752846 12.318625 11.928281 13.567501 0.000000 2.617557 1.010100 3.214107 7.083454 8.238510 6.937882 8.739130 6.147329 10.064231 4.639400 10.115352 3.972522 11.564631 2.467672 11.881183 2.043112 6.201985 7.470390 8.104459 9.124992 7.974869 6.753345 9.013365 8.042656 6.437205 6.712545 10.546003 10.790682 4.422408 4.616192 9.487403 9.853616 4.452217 4.550899 12.228792 11.939062 2.156632 2.364412 11.697451 11.390091 12.956039 1.688838 0.000000 3.153082 2.471281 1.013009 8.656910 9.374312 8.493466 9.853460 8.180016 10.847039 6.896119 10.398428 5.610148 11.634180 4.371473 11.499127 2.038889 7.756936 9.376928 8.853314 10.312771 9.507373 7.890715 10.455095 9.062805 8.346784 9.035521 11.370843 11.662429 7.046951 7.003375 9.625333 10.051373 5.803731 5.678388 12.423987 12.081146 4.669574 4.548778 11.221469 10.835964 12.494010 2.307515 3.468951 0.000000 2.465005 3.194381 1.011516 7.789141 8.392271 7.477708 9.033667 7.327898 9.950104 6.249536 9.401691 4.793409 10.615031 3.915316 10.415836 2.016297 7.005314 8.629858 7.752663 9.258925 8.421236 6.732236 9.734806 8.353264 7.398913 8.292905 10.590415 10.687139 6.553706 6.517190 8.721584 8.921787 4.808919 4.711198 11.337478 11.179116 4.422447 4.355667 10.019557 9.836690 11.413158 3.447795 4.024780 1.679417 0.000000 C13H29N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8795,1.0612,-.4604;-5.5102,1.4828,1.2217;-5.2201,2.9557,-.556;1.0204,-1.9414,.2692;2.3763,-1.3041,-.0486;.2685,-2.4095,-.9805;3.125,-.8284,1.2014;-1.0653,-3.1161,-.6916;4.5144,-.2365,.9257;-2.0931,-2.2864,.0944;4.5001,1.0733,.1297;-2.4679,-.9607,-.5737;5.8935,1.6815,-.0567;-3.564,-.2135,.1801;5.873,2.9895,-.8507;-4.8191,1.7737,.0603;.4096,-1.2161,.8193;1.1673,-2.7948,.9447;2.2194,-.4626,-.7332;3.0019,-2.0277,-.588;.9111,-3.0969,-1.5443;.0972,-1.549,-1.638;3.2304,-1.6763,1.8895;2.5136,-.082,1.7257;-1.5144,-3.4213,-1.6449;-.8624,-4.0405,-.1367;5.02,-.058,1.8828;5.1229,-.9777,.3907;-2.9994,-2.8903,.2255;-1.7147,-2.0861,1.1037;3.8556,1.7989,.644;4.051,.9083,-.8565;-2.8009,-1.1488,-1.6021;-1.5864,-.3144,-.6426;6.5379,.954,-.5655;6.3449,1.857,.9275;-4.4529,-.8616,.2362;-3.2311,-.0604,1.218;5.455,2.8354,-1.8512;5.2587,3.7442,-.3481;6.8788,3.4038,-.9698;-6.4103,1.9304,1.3338;-5.504,.5173,1.5186;-5.5688,3.6697,.0723;-4.5317,3.3199,-1.2015; 0.5229964 0.1360279 0.1141064 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 NBasis= 526 RedAO= T EigKep= 3.96D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 529 529 529 529 529 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.381795526011 -677.381795526 1 6.740452479562e+02 -3.700460814536e+03 1.284942642793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13999 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 1.24D+02 3.03D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 8.20D+00 5.23D-01. 135 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 6.18D-02 4.46D-02. 135 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.27D-04 1.83D-03. 135 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 3.70D-07 5.29D-05. 74 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 4.70D-10 1.81D-06. 11 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 5.72D-13 4.86D-08. 3 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 6.95D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 763 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.520 -12.443 262.711 -10.062 -3.526 249.794 250.048 -14.150 250.392 -10.544 -1.364 245.219 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30145S Mon Oct 7 13:13:42 2024 -14.32184 -14.31480 -14.27089 -10.26617 -10.18033 -10.15419 -10.15273 -10.15192 -10.15185 -10.15158 -10.15061 -10.15058 -10.15030 -10.15016 -10.14989 -10.14826 -0.97627 -0.86988 -0.86245 -0.80709 -0.79455 -0.77233 -0.74610 -0.71545 -0.67931 -0.64752 -0.61555 -0.59255 -0.57809 -0.57626 -0.55664 -0.54621 -0.52494 -0.52226 -0.47148 -0.46867 -0.46141 -0.45620 -0.44594 -0.43854 -0.43181 -0.41767 -0.41143 -0.40839 -0.39307 -0.38973 -0.38255 -0.36819 -0.36208 -0.35611 -0.34511 -0.34250 -0.32963 -0.32731 -0.32190 -0.31486 -0.31305 -0.30680 -0.30595 -0.30158 -0.29272 -0.27672 -0.25859 -0.22735 0.00373 0.01375 0.01660 0.01857 0.02419 0.02551 0.03377 0.03457 0.03814 0.04326 0.04757 0.04977 0.05748 0.05919 0.06221 0.06431 0.06841 0.07353 0.07712 0.07895 0.08122 0.08772 0.09073 0.09669 0.09887 0.10125 0.10459 0.11355 0.11409 0.11517 0.12025 0.12537 0.12760 0.13130 0.13550 0.13834 0.13881 0.14702 0.15240 0.15518 0.15657 0.16178 0.16682 0.16923 0.17542 0.17665 0.18256 0.18288 0.18783 0.19029 0.19087 0.19454 0.19569 0.19851 0.20034 0.20316 0.20668 0.20913 0.21109 0.21322 0.21752 0.22020 0.22269 0.22427 0.22774 0.22950 0.23363 0.23572 0.23900 0.24360 0.24687 0.24828 0.24986 0.25113 0.25811 0.25981 0.26152 0.26456 0.26664 0.27280 0.27384 0.27596 0.27905 0.28185 0.28407 0.28970 0.29200 0.29340 0.29956 0.30163 0.30231 0.30997 0.31183 0.31824 0.32476 0.32810 0.33062 0.33684 0.34301 0.34935 0.35458 0.36330 0.36797 0.37755 0.38195 0.38426 0.41758 0.41883 0.42167 0.43030 0.43491 0.43844 0.44539 0.45558 0.46186 0.46539 0.47577 0.48436 0.49546 0.50054 0.51302 0.51699 0.52072 0.53687 0.54619 0.55564 0.56192 0.57019 0.57946 0.59136 0.59539 0.60306 0.60800 0.61534 0.62330 0.62501 0.63485 0.64010 0.65063 0.65280 0.65719 0.65921 0.66118 0.66847 0.67232 0.67407 0.67498 0.67893 0.68584 0.69221 0.69337 0.69882 0.70259 0.70831 0.70863 0.71344 0.72374 0.72571 0.73381 0.73604 0.74538 0.74903 0.75081 0.76318 0.76620 0.76744 0.77200 0.77964 0.78911 0.79426 0.79690 0.80656 0.80850 0.81200 0.82243 0.82488 0.82609 0.84133 0.84698 0.85336 0.86811 0.87026 0.87920 0.90328 0.90734 0.91670 0.92943 0.94716 0.95425 0.97185 0.98826 0.99138 1.00281 1.00755 1.03118 1.04348 1.05233 1.05766 1.06505 1.09731 1.13184 1.13679 1.14526 1.15487 1.17021 1.18534 1.20402 1.21824 1.22627 1.23763 1.25528 1.26623 1.27213 1.27932 1.28910 1.29758 1.29944 1.31757 1.32365 1.34431 1.36078 1.39216 1.41826 1.43337 1.46747 1.47137 1.48473 1.49329 1.50372 1.51906 1.54011 1.54601 1.55553 1.55635 1.56851 1.57285 1.57815 1.58175 1.58348 1.59750 1.60010 1.60514 1.61447 1.61776 1.62072 1.62406 1.62814 1.63488 1.64219 1.64546 1.64782 1.65266 1.66219 1.67012 1.67259 1.67982 1.69007 1.69321 1.69892 1.70680 1.71075 1.71762 1.72995 1.73379 1.73789 1.74497 1.74877 1.75445 1.76072 1.76537 1.77118 1.78148 1.78550 1.79274 1.80089 1.81773 1.81958 1.82643 1.83261 1.84721 1.85551 1.87167 1.87962 1.88963 1.89763 1.90519 1.94276 1.94791 1.97226 1.98036 1.99341 2.01253 2.03037 2.03443 2.05253 2.05739 2.06409 2.09412 2.09705 2.10489 2.11777 2.11910 2.12102 2.13865 2.16369 2.17519 2.18234 2.20679 2.20927 2.22861 2.23454 2.25872 2.26641 2.27230 2.28548 2.28984 2.30987 2.31825 2.32099 2.33858 2.34602 2.35972 2.36727 2.37461 2.38071 2.39194 2.39621 2.40726 2.43035 2.43841 2.44714 2.45415 2.46066 2.47977 2.51772 2.52252 2.52719 2.53279 2.53976 2.54539 2.54722 2.56509 2.56810 2.57052 2.58051 2.58750 2.59174 2.59637 2.60457 2.61146 2.61312 2.62082 2.63464 2.63733 2.64274 2.64564 2.65624 2.66441 2.67859 2.69396 2.69963 2.70445 2.71173 2.72211 2.73013 2.73219 2.74186 2.74500 2.75835 2.76123 2.77698 2.78680 2.79044 2.79650 2.80417 2.80938 2.82322 2.82836 2.83985 2.84646 2.86883 2.87465 2.88387 2.89944 2.91300 2.93779 2.94972 2.95528 2.95974 2.97247 2.97758 2.98323 2.98808 2.99701 3.02864 3.03243 3.04378 3.05897 3.08552 3.09988 3.11514 3.19207 3.24033 3.27642 3.33668 3.39996 3.40524 3.43875 3.46275 3.47164 3.49135 3.57734 3.70608 3.76375 3.78546 3.80702 3.80948 3.81462 3.81973 3.83383 3.84853 3.85523 3.87404 3.87753 3.88328 3.89427 3.95492 4.00689 4.01340 4.05164 4.07120 4.09412 4.11781 4.15557 4.20429 4.24670 4.29214 4.34234 4.38807 4.42225 4.45508 4.69241 4.76195 4.78808 5.09835 5.13259 23.85250 23.86488 23.88354 23.88818 23.89306 23.91029 23.91675 23.93015 23.93421 23.94560 23.95695 23.96305 23.98371 35.53680 35.67360 35.71474 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.368061 -0.511208 -0.460260 -0.245147 -0.142863 -0.210341 -0.358874 -0.587677 -0.341633 -0.139347 -0.098893 -0.101678 -0.251310 -0.568049 -0.629745 0.243925 0.147829 0.143102 0.142754 0.142427 0.142668 0.153850 0.144923 0.147824 0.147322 0.147962 0.142909 0.148383 0.140862 0.150600 0.138412 0.139460 0.139574 0.145094 0.142803 0.142745 0.146886 0.153146 0.142283 0.142756 0.144986 0.293452 0.293495 0.279232 0.283422 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N C C C C C C C C C C C C C -0.368061 0.075739 0.102394 0.045784 0.142318 0.086177 -0.066127 -0.292393 -0.050341 0.152115 0.178978 0.182990 0.034237 -0.268016 -0.199720 0.243925 0.00000 -1.13396058e+00 3.49347053e-01 1.19957229e+00 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 227.23615 0.99989 0.01447 -0.00298 -0.01448 0.99989 -0.0033 0.00293 0.00334 0.99999 asymmetric 1 0.02510 0.00653 0.00548 0.52300 0.13603 0.11411 1090316.9 18.28 25.80 58.35 73.45 89.18 102.42 133.16 162.71 165.20 172.76 186.59 211.97 288.44 304.70 319.70 346.76 371.28 403.62 452.44 485.80 498.25 530.49 597.70 619.44 643.59 714.65 723.51 771.13 785.94 878.92 901.86 1053.07 1064.48 1067.64 1081.45 1118.86 1144.43 1181.67 1240.75 1281.72 1298.04 1311.20 1327.55 1354.80 1398.81 1447.95 1468.70 1473.87 1499.51 1510.99 1519.69 1546.84 1556.22 1561.17 1574.70 1580.75 1600.99 1646.73 1656.08 1705.84 1722.27 1772.35 1778.43 1813.30 1824.32 1850.56 1865.43 1872.80 1889.68 1903.69 1908.68 1912.04 1923.14 1930.24 1943.02 1966.25 1986.52 1990.44 2005.20 2013.62 2017.29 2019.49 2022.13 2048.01 2104.95 2108.89 2112.58 2117.49 2121.10 2123.90 2131.63 2135.68 2137.56 2138.40 2151.36 2152.75 2155.38 2335.28 2349.11 2403.29 4243.35 4279.62 4300.07 4304.57 4307.24 4308.39 4308.54 4311.40 4318.29 4319.67 4326.54 4332.18 4332.87 4338.20 4343.91 4347.69 4351.40 4354.06 4367.33 4375.45 4382.20 4389.02 4395.90 4418.74 4424.87 5095.44 5121.01 5235.91 5265.25 0.415280 0.435640 0.436584 0.362959 -676.966516 -676.946156 -676.945211 -677.018836 273.368 74.775 154.956 0.000 0.000 0.000 0.889 2.981 42.165 0.889 2.981 34.936 271.591 68.813 77.855 1 0.593 1.987 7.536 2 0.593 1.986 6.851 3 0.594 1.981 5.232 4 0.595 1.977 4.776 5 0.597 1.972 4.393 6 0.598 1.968 4.120 7 0.602 1.954 3.605 8 0.607 1.939 3.215 9 0.608 1.937 3.186 10 0.609 1.933 3.099 11 0.612 1.924 2.951 12 0.617 1.906 2.706 13 0.638 1.839 2.129 14 0.643 1.823 2.028 15 0.648 1.807 1.941 16 0.658 1.778 1.795 17 0.667 1.749 1.675 18 0.680 1.710 1.530 19 0.702 1.646 1.339 20 0.718 1.600 1.223 21 0.724 1.583 1.183 22 0.741 1.537 1.085 23 0.779 1.437 0.908 24 0.792 1.404 0.857 25 0.806 1.367 0.804 26 0.852 1.257 0.666 27 0.858 1.244 0.651 28 0.891 1.170 0.574 29 0.901 1.148 0.552 30 0.970 1.009 0.431 0.116345e+25 24.065748 55.413433 0.897074e+09 8.952828 20.614649 0.100000e+01 0.000000 0.000000 0.134639e+09 8.129170 18.718106 0.963274e+07 6.983750 16.080678 Optimization CONF1011 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8822 0.8880 3.0490 4.2886 -80.2220 -96.0848 -108.5592 -10.2425 -16.4933 2.6393 14.7333 -1.1294 -13.6039 -10.2425 -16.4933 2.6393 -241.1803 60.4033 3.9290 -74.0727 67.1979 102.2024 -5.1838 0.7162 4.3767 -14.4957 -8785.7896 -2338.8870 -536.9051 -528.0490 -661.0841 -376.1013 0.4816 -21.9549 -3.9614 -1781.7228 -1775.7664 -514.4956 157.4713 -18.1023 -4.8505 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -677.3817955 2.769E-9 6.356E-6 0.4152798 0.4356399 -676.9461556 -676.9452115 -677.0188363 -4.2490652,9.3666147,-5.1175495,-2.1875801,-6.5806141,14.4782785 C01 [X(C13H29N3)] -0.3697927 0.8810917 1.3906166 -0.7540266 -0.1491217 0.0892988 -0.2845177 -1.9482778 -0.4401384 -0.0467415 -0.6808008 -1.0291329 -0.6683882 0.0815713 0.2085411 -0.0039007 -0.6226663 -0.0641915 0.2599975 -0.4155263 -1.6228538 -0.7163825 -0.2399081 0.0550033 -0.3822497 -1.6683607 0.2276505 0.1407686 0.456701 -0.5914142 0.0632123 0.1152182 -0.0401951 0.1201768 0.225492 -0.0028617 -0.0584059 0.0091303 0.1328748 0.0556241 0.1077398 -0.0113195 0.1055702 0.2239774 0.047883 -0.0284962 0.0585407 0.1370559 0.0657935 0.0780407 -0.0022734 0.0771286 0.1896685 -0.0172231 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Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) guess=read output=wfx 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 0 198.15919999999994 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF1011 water 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 542 A 526 A 526 808 542 64 64 1064.1235853439 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0377674379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.380388 0.000000 2.322819 2.326771 0.000000 5.792903 7.435124 7.975423 0.000000 6.700675 8.460258 8.724002 1.531519 0.000000 5.433407 7.306992 7.686994 1.531770 2.555982 0.000000 7.442837 8.939146 9.330007 2.556799 1.532772 3.926876 0.000000 5.042134 6.675876 7.358512 2.579405 3.942252 1.536837 5.135770 0.000000 8.605998 10.175225 10.351153 3.942767 2.580781 5.136419 1.535112 6.483870 0.000000 3.834781 5.210937 6.138481 3.137399 4.578229 2.597620 5.529873 1.537081 6.967858 0.000000 8.400346 10.077934 9.924491 4.606062 3.192810 5.591775 2.579823 7.014175 1.532796 7.399835 0.000000 2.468509 4.295295 4.786767 3.720319 4.884616 3.122846 5.869346 2.574294 7.178074 1.531152 7.292731 0.000000 9.800990 11.476804 11.197538 6.081009 4.613518 7.016383 3.942930 8.476130 2.558521 8.919172 1.531774 8.784120 0.000000 1.461005 2.783795 3.650755 4.900106 6.043903 4.567026 6.794441 3.927975 8.112766 2.543251 8.166240 1.525841 9.648377 0.000000 9.948991 11.667965 11.097075 7.008283 5.595126 7.783056 5.132120 9.243586 3.925419 9.601365 2.553060 9.233143 1.530256 10.018918 0.000000 1.289058 1.382371 1.392058 6.924295 7.826730 6.668263 8.436921 6.210208 9.586632 4.890472 9.345684 3.661575 10.713598 2.353363 10.799476 0.000000 5.021935 6.518356 7.140615 1.096284 2.151467 2.164086 2.769491 2.840442 4.221416 2.816735 4.738011 3.207081 6.263919 4.147664 7.094000 6.070710 0.000000 6.504900 7.934937 8.724666 1.098217 2.161133 2.159371 2.786661 2.786634 4.212843 3.407554 5.170449 4.345611 6.586124 5.443669 7.669775 7.582245 1.755659 0.000000 6.292299 8.206822 8.189164 2.151555 1.096044 2.767161 2.167148 4.222768 2.840791 4.754789 2.881845 4.716337 4.307426 5.860362 5.027928 7.427705 2.500630 3.059608 0.000000 7.543936 9.383654 9.614375 2.160631 1.098170 2.787651 2.157670 4.211538 2.790591 5.146907 3.517928 5.572856 4.733084 6.855087 5.786634 8.719990 3.059260 2.510602 1.755804 0.000000 6.435427 8.358047 8.671948 2.153145 2.756497 1.096996 4.193664 2.152568 5.221743 3.516723 5.750959 4.113755 7.061907 5.595955 7.883302 7.689794 3.061958 2.520334 3.051080 2.535556 0.000000 4.900382 6.986527 7.052399 2.154991 2.789367 1.096364 4.213011 2.168599 5.273237 2.888274 5.420928 2.838696 6.821567 4.300406 7.387700 6.172049 2.499314 3.060665 2.550036 3.125529 1.751394 0.000000 7.972919 9.317933 9.942214 2.753109 2.150385 4.188965 1.097051 5.214254 2.156430 5.651009 3.502685 6.249027 4.706832 7.157265 6.021737 8.946676 3.051963 2.529857 3.061605 2.512669 4.380452 4.719814 0.000000 6.852576 8.190424 8.616489 2.794324 2.158780 4.216743 1.098085 5.278019 2.160337 5.361084 2.797859 5.556470 4.208422 6.272416 5.230467 7.744996 2.556283 3.127567 2.505482 3.062238 4.727640 4.393804 1.755688 0.000000 5.204711 6.944985 7.455428 3.504174 4.708313 2.154994 6.029017 1.097071 7.286775 2.155934 7.715181 2.847965 9.134418 4.221565 9.813402 6.388769 3.825789 3.780233 4.850365 4.843118 2.449171 2.470362 6.168498 6.223846 0.000000 5.935868 7.345259 8.252972 2.848811 4.240828 2.156679 5.292230 1.097061 6.671467 2.155152 7.414668 3.500508 8.853778 4.695214 9.761973 7.035522 3.241742 2.615492 4.759632 4.380339 2.452953 3.063035 5.142569 5.525851 1.755912 0.000000 9.270612 10.662762 10.949398 4.706110 3.503183 6.025337 2.156071 7.280828 1.097083 7.665448 2.150249 7.932049 2.747878 8.752602 4.181763 10.172670 4.871154 4.818021 3.853644 3.749361 6.153331 6.233253 2.412751 2.511416 8.151987 7.385189 0.000000 9.269560 10.945594 11.106093 4.215892 2.800608 5.243593 2.161233 6.636108 1.098082 7.339630 2.159262 7.651804 2.804510 8.722992 4.224025 10.320944 4.738759 4.388103 3.155746 2.561098 5.096543 5.449765 2.513090 3.064774 7.359939 6.744077 1.755824 0.000000 4.106039 5.140079 6.302247 4.130521 5.611504 3.516365 6.535484 2.152386 7.999355 1.096984 8.482981 2.155177 10.003219 2.736156 10.698125 5.009169 3.844040 4.229395 5.835087 6.117248 4.297288 3.854919 6.561516 6.366319 2.446492 2.453695 8.664813 8.346065 0.000000 4.127738 5.211175 6.360983 2.863217 4.321467 2.895071 5.001419 2.169262 6.500287 1.096273 7.039399 2.155809 8.568862 2.789216 9.335634 5.061994 2.313055 2.972115 4.635340 5.011067 3.863707 3.329862 5.023911 4.720317 3.062250 2.466656 7.076421 6.963415 1.751705 0.000000 7.848338 9.388913 9.227522 4.708385 3.506641 5.763377 2.783342 7.082126 2.157855 7.237274 1.098321 7.006049 2.158155 7.701668 2.778739 8.694350 4.582149 5.331008 3.112603 4.109697 6.117835 5.526455 3.744200 2.551282 7.831115 7.547670 2.517630 3.062584 8.315953 6.806810 0.000000 7.941922 9.801304 9.499295 4.309607 2.889989 5.032910 2.847506 6.511505 2.168301 6.989983 1.096079 6.787431 2.152227 7.766717 2.766072 8.959278 4.536663 5.027227 2.291191 3.129360 5.135561 4.720382 3.859216 3.164191 7.095129 7.010710 3.062089 2.502225 8.081368 6.786153 1.755781 0.000000 2.711275 4.715854 4.877907 4.328140 5.407470 3.375917 6.563467 2.776968 7.793311 2.161803 7.825660 1.097208 9.273150 2.152592 9.639868 3.921484 4.021783 4.994232 5.140932 5.955915 4.192539 2.925787 6.989029 6.360515 2.611676 3.777143 8.631389 8.172338 2.532263 3.062611 7.618616 7.192827 0.000000 2.680276 4.701210 4.889277 3.205343 4.127360 2.818507 5.085482 2.850151 6.299635 2.165290 6.290253 1.095155 7.763748 2.144293 8.161013 3.912113 2.633237 4.031730 3.809751 4.898011 3.846152 2.312872 5.609644 4.740543 3.265300 3.829282 7.077273 6.820723 3.063544 2.490911 5.978054 5.772487 1.758374 0.000000 10.418532 12.191397 11.927216 6.286738 4.762922 7.126749 4.236340 8.624997 2.781330 9.242792 2.156482 9.207090 1.097011 10.196473 2.160293 11.403738 6.647068 6.721437 4.548051 4.625459 7.002090 6.992750 4.887188 4.745337 9.227582 8.938310 3.053309 2.578371 10.313327 8.951739 3.061279 2.504268 9.628612 8.223119 0.000000 10.348831 11.864604 11.711421 6.573520 5.166713 7.665859 4.201609 9.069950 2.780920 9.437168 2.157341 9.373249 1.096967 10.150447 2.160424 11.197907 6.684562 6.960366 5.015804 5.344481 7.757399 7.564161 4.807183 4.367569 9.810500 9.373228 2.516958 3.133156 10.504530 8.974148 2.506037 3.056874 9.953865 8.371725 1.755497 0.000000 2.123955 2.754108 3.973406 5.578952 6.849433 5.115471 7.639247 4.173679 9.015474 2.760264 9.160294 2.146204 10.658391 1.101551 11.074161 2.666437 4.910136 5.985512 6.754141 7.590307 6.077782 4.968736 7.901340 7.166488 4.327245 4.809975 9.648462 9.577756 2.495711 3.122471 8.733641 8.754644 2.488171 3.047712 11.168609 11.156224 0.000000 2.120283 2.752374 4.024951 4.744887 5.881626 4.753819 6.402370 4.204134 7.752993 2.740902 7.889259 2.145554 9.376413 1.100674 9.821712 2.688095 3.840443 5.186302 5.803153 6.780976 5.831692 4.631419 6.694284 5.767102 4.736941 4.825629 8.277794 8.444806 3.007869 2.532976 7.349019 7.633570 3.053341 2.496281 9.982168 9.770370 1.760341 0.000000 9.602909 11.467675 10.754101 6.854183 5.464720 7.427395 5.307551 8.903898 4.246481 9.326911 2.817943 8.877745 2.177991 9.734714 1.095175 10.504211 7.000157 7.609238 4.753547 5.591367 7.478890 6.926385 6.268673 5.473325 9.368106 9.493507 4.743803 4.435732 10.419853 9.184583 3.139764 2.583473 9.170406 7.807934 2.522944 3.077385 10.779252 9.656823 0.000000 9.524632 11.115168 10.510519 7.118316 5.820914 7.947914 5.278402 9.336742 4.245300 9.519027 2.817361 9.049141 2.177699 9.684132 1.095215 10.276752 7.034273 7.821076 5.204147 6.202078 8.193513 7.504881 6.204981 5.145475 9.944892 9.905225 4.414769 4.781220 10.608576 9.204765 2.595549 3.124001 9.511663 7.963347 3.077142 2.523563 10.764321 9.434211 1.767445 0.000000 11.022206 12.727118 12.114287 8.026668 6.579177 8.802845 6.059379 10.280828 4.736608 10.677308 3.506941 10.323086 2.184215 11.111224 1.094290 11.855757 8.148313 8.643452 6.059338 6.684157 8.843262 8.424213 6.876998 6.202553 10.838991 10.772074 4.855577 4.912385 11.773845 10.406057 3.784114 3.773168 10.715556 9.251608 2.506240 2.505493 12.167833 10.908586 1.768369 1.768353 0.000000 3.221717 1.011498 2.457459 8.446286 9.464466 8.294357 9.927249 7.624846 11.144967 6.160810 11.009992 5.247810 12.384585 3.745423 12.520882 2.044042 7.528297 8.938615 9.190747 10.389806 9.335943 7.955152 10.308270 9.156338 7.841056 8.282035 11.614872 11.931470 6.008479 6.183334 10.289889 10.736910 5.579311 5.675830 13.123132 12.761842 3.582074 3.752846 12.318625 11.928281 13.567501 0.000000 2.617557 1.010100 3.214107 7.083454 8.238510 6.937882 8.739130 6.147329 10.064231 4.639400 10.115352 3.972522 11.564631 2.467672 11.881183 2.043112 6.201985 7.470390 8.104459 9.124992 7.974869 6.753345 9.013365 8.042656 6.437205 6.712545 10.546003 10.790682 4.422408 4.616192 9.487403 9.853616 4.452217 4.550899 12.228792 11.939062 2.156632 2.364412 11.697451 11.390091 12.956039 1.688838 0.000000 3.153082 2.471281 1.013009 8.656910 9.374312 8.493466 9.853460 8.180016 10.847039 6.896119 10.398428 5.610148 11.634180 4.371473 11.499127 2.038889 7.756936 9.376928 8.853314 10.312771 9.507373 7.890715 10.455095 9.062805 8.346784 9.035521 11.370843 11.662429 7.046951 7.003375 9.625333 10.051373 5.803731 5.678388 12.423987 12.081146 4.669574 4.548778 11.221469 10.835964 12.494010 2.307515 3.468951 0.000000 2.465005 3.194381 1.011516 7.789141 8.392271 7.477708 9.033667 7.327898 9.950104 6.249536 9.401691 4.793409 10.615031 3.915316 10.415836 2.016297 7.005314 8.629858 7.752663 9.258925 8.421236 6.732236 9.734806 8.353264 7.398913 8.292905 10.590415 10.687139 6.553706 6.517190 8.721584 8.921787 4.808919 4.711198 11.337478 11.179116 4.422447 4.355667 10.019557 9.836690 11.413158 3.447795 4.024780 1.679417 0.000000 C13H29N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8795,1.0612,-.4604;-5.5102,1.4828,1.2217;-5.2201,2.9557,-.556;1.0204,-1.9414,.2692;2.3763,-1.3041,-.0486;.2685,-2.4095,-.9805;3.125,-.8284,1.2014;-1.0653,-3.1161,-.6916;4.5144,-.2365,.9257;-2.0931,-2.2864,.0944;4.5001,1.0733,.1297;-2.4679,-.9607,-.5737;5.8935,1.6815,-.0567;-3.564,-.2135,.1801;5.873,2.9895,-.8507;-4.8191,1.7737,.0603;.4096,-1.2161,.8193;1.1673,-2.7948,.9447;2.2194,-.4626,-.7332;3.0019,-2.0277,-.588;.9111,-3.0969,-1.5443;.0972,-1.549,-1.638;3.2304,-1.6763,1.8895;2.5136,-.082,1.7257;-1.5144,-3.4213,-1.6449;-.8624,-4.0405,-.1367;5.02,-.058,1.8828;5.1229,-.9777,.3907;-2.9994,-2.8903,.2255;-1.7147,-2.0861,1.1037;3.8556,1.7989,.644;4.051,.9083,-.8565;-2.8009,-1.1488,-1.6021;-1.5864,-.3144,-.6426;6.5379,.954,-.5655;6.3449,1.857,.9275;-4.4529,-.8616,.2362;-3.2311,-.0604,1.218;5.455,2.8354,-1.8512;5.2587,3.7442,-.3481;6.8788,3.4038,-.9698;-6.4103,1.9304,1.3338;-5.504,.5173,1.5186;-5.5688,3.6697,.0723;-4.5317,3.3199,-1.2015; 0.5229964 0.1360279 0.1141064 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 NBasis= 526 RedAO= T EigKep= 3.96D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 529 529 529 529 529 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.381795526034 -677.381795526 1 6.740452496018e+02 -3.700460815316e+03 1.284942641928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT306.800S Mon Oct 7 13:14:21 2024 -14.32184 -14.31480 -14.27089 -10.26617 -10.18033 -10.15419 -10.15273 -10.15192 -10.15185 -10.15158 -10.15061 -10.15058 -10.15030 -10.15016 -10.14989 -10.14826 -0.97627 -0.86988 -0.86245 -0.80709 -0.79455 -0.77233 -0.74610 -0.71545 -0.67931 -0.64752 -0.61555 -0.59255 -0.57809 -0.57626 -0.55664 -0.54621 -0.52494 -0.52226 -0.47148 -0.46867 -0.46141 -0.45620 -0.44594 -0.43854 -0.43181 -0.41767 -0.41143 -0.40839 -0.39307 -0.38973 -0.38255 -0.36819 -0.36208 -0.35611 -0.34511 -0.34250 -0.32963 -0.32731 -0.32190 -0.31486 -0.31305 -0.30680 -0.30595 -0.30158 -0.29272 -0.27672 -0.25859 -0.22735 0.00373 0.01375 0.01660 0.01857 0.02419 0.02551 0.03377 0.03457 0.03814 0.04326 0.04757 0.04977 0.05748 0.05919 0.06221 0.06431 0.06841 0.07353 0.07712 0.07895 0.08122 0.08772 0.09073 0.09669 0.09887 0.10125 0.10459 0.11355 0.11409 0.11517 0.12025 0.12537 0.12760 0.13130 0.13550 0.13834 0.13881 0.14702 0.15240 0.15518 0.15657 0.16178 0.16682 0.16923 0.17542 0.17665 0.18256 0.18288 0.18783 0.19029 0.19087 0.19454 0.19569 0.19851 0.20034 0.20316 0.20668 0.20913 0.21109 0.21322 0.21752 0.22020 0.22269 0.22427 0.22774 0.22950 0.23363 0.23572 0.23900 0.24360 0.24687 0.24828 0.24986 0.25113 0.25811 0.25981 0.26152 0.26456 0.26664 0.27280 0.27384 0.27596 0.27905 0.28185 0.28407 0.28970 0.29200 0.29340 0.29956 0.30163 0.30231 0.30997 0.31183 0.31824 0.32476 0.32810 0.33062 0.33684 0.34301 0.34935 0.35458 0.36330 0.36797 0.37755 0.38195 0.38426 0.41758 0.41883 0.42167 0.43030 0.43491 0.43844 0.44539 0.45558 0.46186 0.46539 0.47577 0.48436 0.49546 0.50054 0.51302 0.51699 0.52072 0.53687 0.54619 0.55564 0.56192 0.57019 0.57946 0.59136 0.59539 0.60306 0.60800 0.61534 0.62330 0.62501 0.63485 0.64010 0.65063 0.65280 0.65719 0.65921 0.66118 0.66847 0.67232 0.67407 0.67498 0.67893 0.68584 0.69221 0.69337 0.69882 0.70259 0.70831 0.70863 0.71344 0.72374 0.72571 0.73381 0.73604 0.74538 0.74903 0.75081 0.76318 0.76620 0.76744 0.77200 0.77964 0.78911 0.79426 0.79690 0.80656 0.80850 0.81200 0.82243 0.82487 0.82609 0.84133 0.84698 0.85336 0.86811 0.87026 0.87920 0.90328 0.90734 0.91670 0.92943 0.94716 0.95425 0.97185 0.98826 0.99138 1.00281 1.00755 1.03118 1.04348 1.05233 1.05766 1.06505 1.09731 1.13184 1.13679 1.14526 1.15487 1.17021 1.18534 1.20402 1.21824 1.22627 1.23763 1.25528 1.26623 1.27213 1.27932 1.28910 1.29758 1.29944 1.31757 1.32365 1.34431 1.36078 1.39216 1.41826 1.43337 1.46747 1.47137 1.48473 1.49329 1.50372 1.51906 1.54011 1.54601 1.55553 1.55635 1.56851 1.57285 1.57815 1.58175 1.58348 1.59750 1.60010 1.60514 1.61447 1.61776 1.62072 1.62406 1.62814 1.63488 1.64219 1.64546 1.64782 1.65266 1.66219 1.67012 1.67259 1.67982 1.69007 1.69321 1.69892 1.70680 1.71075 1.71762 1.72995 1.73379 1.73789 1.74497 1.74877 1.75445 1.76072 1.76537 1.77118 1.78148 1.78550 1.79274 1.80089 1.81773 1.81958 1.82643 1.83261 1.84721 1.85551 1.87167 1.87962 1.88963 1.89763 1.90519 1.94276 1.94791 1.97226 1.98036 1.99341 2.01253 2.03037 2.03443 2.05253 2.05739 2.06409 2.09412 2.09705 2.10489 2.11777 2.11910 2.12102 2.13865 2.16369 2.17519 2.18234 2.20679 2.20927 2.22861 2.23454 2.25872 2.26641 2.27230 2.28548 2.28984 2.30987 2.31825 2.32099 2.33858 2.34602 2.35972 2.36727 2.37461 2.38071 2.39194 2.39621 2.40726 2.43035 2.43841 2.44714 2.45415 2.46066 2.47977 2.51772 2.52252 2.52718 2.53279 2.53976 2.54539 2.54722 2.56509 2.56810 2.57052 2.58051 2.58750 2.59174 2.59637 2.60457 2.61146 2.61312 2.62082 2.63464 2.63733 2.64274 2.64564 2.65624 2.66441 2.67859 2.69396 2.69963 2.70445 2.71173 2.72211 2.73013 2.73219 2.74186 2.74500 2.75835 2.76123 2.77698 2.78680 2.79044 2.79650 2.80417 2.80938 2.82322 2.82836 2.83985 2.84646 2.86883 2.87465 2.88387 2.89944 2.91300 2.93779 2.94972 2.95528 2.95974 2.97247 2.97758 2.98323 2.98808 2.99701 3.02864 3.03243 3.04378 3.05897 3.08552 3.09988 3.11514 3.19207 3.24033 3.27642 3.33668 3.39996 3.40524 3.43875 3.46275 3.47164 3.49135 3.57734 3.70608 3.76375 3.78546 3.80702 3.80948 3.81462 3.81973 3.83383 3.84853 3.85522 3.87404 3.87753 3.88328 3.89427 3.95492 4.00689 4.01340 4.05164 4.07120 4.09412 4.11781 4.15557 4.20429 4.24670 4.29214 4.34234 4.38807 4.42225 4.45508 4.69241 4.76195 4.78808 5.09835 5.13259 23.85250 23.86488 23.88354 23.88818 23.89306 23.91029 23.91675 23.93015 23.93421 23.94560 23.95695 23.96305 23.98371 35.53680 35.67360 35.71473 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.368062 -0.511207 -0.460261 -0.245147 -0.142863 -0.210340 -0.358873 -0.587677 -0.341634 -0.139347 -0.098894 -0.101678 -0.251310 -0.568048 -0.629745 0.243926 0.147829 0.143102 0.142754 0.142427 0.142668 0.153849 0.144923 0.147824 0.147322 0.147962 0.142910 0.148383 0.140862 0.150600 0.138412 0.139460 0.139574 0.145094 0.142803 0.142745 0.146886 0.153146 0.142283 0.142756 0.144987 0.293452 0.293495 0.279232 0.283422 -0.00000 -2.8822 0.8880 3.0490 4.2886 -80.2220 -96.0848 -108.5592 -10.2425 -16.4934 2.6393 14.7333 -1.1294 -13.6039 -10.2425 -16.4934 2.6393 -241.1804 60.4033 3.9290 -74.0726 67.1980 102.2026 -5.1838 0.7162 4.3767 -14.4958 -8785.7875 -2338.8869 -536.9051 -528.0492 -661.0848 -376.1012 0.4816 -21.9548 -3.9615 -1781.7226 -1775.7662 -514.4956 157.4716 -18.1024 -4.8505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction CONF1011 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.3817955 RMSD=4.351e-09 Dipole=-0.3697935,0.8810928,1.3906203 Quadrupole=-4.2490711,9.3666185,-5.1175474,-2.187588,-6.5806249,14.4783083 PG=C01 [X(C13H29N3)] 0 -1.4888683605 3.6669789516 0.2417489504 0 -2.0862319658 4.8928960757 2.1927828487 0 -0.8017515102 5.868826235 0.5160202744 0 -0.8734474296 -2.084652056 -0.0708528269 0 0.444694103 -2.6995695769 -0.5503615749 0 -1.7443369551 -1.5607395742 -1.2168836997 0 1.3197919597 -3.2164100375 0.5970133029 0 -3.1051107237 -0.9996283104 -0.7749365426 0 2.6235663509 -3.8922959812 0.1498898084 0 -3.0432205811 0.1613539311 0.2305026903 0 3.6274748477 -2.9512062001 -0.5253741883 0 -2.2411389611 1.3699867711 -0.2596999927 0 4.9498085106 -3.6361331339 -0.8840375568 0 -2.2873620323 2.5401623582 0.7184331678 0 5.9486223208 -2.6916962673 -1.5564156395 0 -1.475604319 4.7355545386 0.9626093425 0 -0.649462307 -1.2693032301 0.6269114933 0 -1.4386420962 -2.8325495595 0.5012349097 0 0.9940308722 -1.9494620537 -1.1307751994 0 0.2313789246 -3.5272128682 -1.2399128462 0 -1.9194613359 -2.3755214645 -1.9302300925 0 -1.1877462418 -0.7927220871 -1.7667659881 0 0.7341813677 -3.9309784701 1.1885987828 0 1.5591961286 -2.3834125506 1.2712474981 0 -3.652733198 -0.6656012523 -1.6649365922 0 -3.6968015294 -1.8125843263 -0.3361345735 0 3.1050791145 -4.3472171749 1.0244082701 0 2.3861420203 -4.7179636668 -0.5339870136 0 -4.0683853943 0.479586912 0.4566433309 0 -2.6198845618 -0.1906815135 1.1784855542 0 3.8300575191 -2.1032559268 0.1426456671 0 3.19006426 -2.5269924561 -1.4364750922 0 -2.6279614952 1.6974451009 -1.2328414188 0 -1.1953513229 1.0856164132 -0.4172603708 0 4.745914535 -4.4862068241 -1.5467854909 0 5.3969079526 -4.0555647452 0.0256411727 0 -3.3396247649 2.8314329238 0.8644429924 0 -1.9281446228 2.1899557832 1.6981274615 0 5.538192695 -2.2825806226 -2.4857062174 0 6.1921651422 -1.8476740804 -0.9023435791 0 6.8839970222 -3.2037559672 -1.8020570121 0 -2.2733712677 5.84332902 2.4839611664 0 -2.8388375114 4.2538725603 2.4061756758 0 -0.4249683698 6.459493026 1.2476863988 0 -0.1168551504 5.6665745542 -0.2003424086 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) guess=read td=(singlets,nstates=10) 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4889,3.667,.2417;-2.0862,4.8929,2.1928;-.8018,5.8688,.516;-.8734,-2.0847,-.0709;.4447,-2.6996,-.5504;-1.7443,-1.5607,-1.2169;1.3198,-3.2164,.597;-3.1051,-.9996,-.7749;2.6236,-3.8923,.1499;-3.0432,.1614,.2305;3.6275,-2.9512,-.5254;-2.2411,1.37,-.2597;4.9498,-3.6361,-.884;-2.2874,2.5402,.7184;5.9486,-2.6917,-1.5564;-1.4756,4.7356,.9626;-.6495,-1.2693,.6269;-1.4386,-2.8325,.5012;.994,-1.9495,-1.1308;.2314,-3.5272,-1.2399;-1.9195,-2.3755,-1.9302;-1.1877,-.7927,-1.7668;.7342,-3.931,1.1886;1.5592,-2.3834,1.2712;-3.6527,-.6656,-1.6649;-3.6968,-1.8126,-.3361;3.1051,-4.3472,1.0244;2.3861,-4.718,-.534;-4.0684,.4796,.4566;-2.6199,-.1907,1.1785;3.8301,-2.1033,.1426;3.1901,-2.527,-1.4365;-2.628,1.6974,-1.2328;-1.1954,1.0856,-.4173;4.7459,-4.4862,-1.5468;5.3969,-4.0556,.0256;-3.3396,2.8314,.8644;-1.9281,2.19,1.6981;5.5382,-2.2826,-2.4857;6.1922,-1.8477,-.9023;6.884,-3.2038,-1.8021;-2.2734,5.8433,2.484;-2.8388,4.2539,2.4062;-.425,6.4595,1.2477;-.1169,5.6666,-.2003; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF1011 water 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 542 A 526 A 526 808 542 64 64 1064.1235853439 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0377674379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.380388 0.000000 2.322819 2.326771 0.000000 5.792903 7.435124 7.975423 0.000000 6.700675 8.460258 8.724002 1.531519 0.000000 5.433407 7.306992 7.686994 1.531770 2.555982 0.000000 7.442837 8.939146 9.330007 2.556799 1.532772 3.926876 0.000000 5.042134 6.675876 7.358512 2.579405 3.942252 1.536837 5.135770 0.000000 8.605998 10.175225 10.351153 3.942767 2.580781 5.136419 1.535112 6.483870 0.000000 3.834781 5.210937 6.138481 3.137399 4.578229 2.597620 5.529873 1.537081 6.967858 0.000000 8.400346 10.077934 9.924491 4.606062 3.192810 5.591775 2.579823 7.014175 1.532796 7.399835 0.000000 2.468509 4.295295 4.786767 3.720319 4.884616 3.122846 5.869346 2.574294 7.178074 1.531152 7.292731 0.000000 9.800990 11.476804 11.197538 6.081009 4.613518 7.016383 3.942930 8.476130 2.558521 8.919172 1.531774 8.784120 0.000000 1.461005 2.783795 3.650755 4.900106 6.043903 4.567026 6.794441 3.927975 8.112766 2.543251 8.166240 1.525841 9.648377 0.000000 9.948991 11.667965 11.097075 7.008283 5.595126 7.783056 5.132120 9.243586 3.925419 9.601365 2.553060 9.233143 1.530256 10.018918 0.000000 1.289058 1.382371 1.392058 6.924295 7.826730 6.668263 8.436921 6.210208 9.586632 4.890472 9.345684 3.661575 10.713598 2.353363 10.799476 0.000000 5.021935 6.518356 7.140615 1.096284 2.151467 2.164086 2.769491 2.840442 4.221416 2.816735 4.738011 3.207081 6.263919 4.147664 7.094000 6.070710 0.000000 6.504900 7.934937 8.724666 1.098217 2.161133 2.159371 2.786661 2.786634 4.212843 3.407554 5.170449 4.345611 6.586124 5.443669 7.669775 7.582245 1.755659 0.000000 6.292299 8.206822 8.189164 2.151555 1.096044 2.767161 2.167148 4.222768 2.840791 4.754789 2.881845 4.716337 4.307426 5.860362 5.027928 7.427705 2.500630 3.059608 0.000000 7.543936 9.383654 9.614375 2.160631 1.098170 2.787651 2.157670 4.211538 2.790591 5.146907 3.517928 5.572856 4.733084 6.855087 5.786634 8.719990 3.059260 2.510602 1.755804 0.000000 6.435427 8.358047 8.671948 2.153145 2.756497 1.096996 4.193664 2.152568 5.221743 3.516723 5.750959 4.113755 7.061907 5.595955 7.883302 7.689794 3.061958 2.520334 3.051080 2.535556 0.000000 4.900382 6.986527 7.052399 2.154991 2.789367 1.096364 4.213011 2.168599 5.273237 2.888274 5.420928 2.838696 6.821567 4.300406 7.387700 6.172049 2.499314 3.060665 2.550036 3.125529 1.751394 0.000000 7.972919 9.317933 9.942214 2.753109 2.150385 4.188965 1.097051 5.214254 2.156430 5.651009 3.502685 6.249027 4.706832 7.157265 6.021737 8.946676 3.051963 2.529857 3.061605 2.512669 4.380452 4.719814 0.000000 6.852576 8.190424 8.616489 2.794324 2.158780 4.216743 1.098085 5.278019 2.160337 5.361084 2.797859 5.556470 4.208422 6.272416 5.230467 7.744996 2.556283 3.127567 2.505482 3.062238 4.727640 4.393804 1.755688 0.000000 5.204711 6.944985 7.455428 3.504174 4.708313 2.154994 6.029017 1.097071 7.286775 2.155934 7.715181 2.847965 9.134418 4.221565 9.813402 6.388769 3.825789 3.780233 4.850365 4.843118 2.449171 2.470362 6.168498 6.223846 0.000000 5.935868 7.345259 8.252972 2.848811 4.240828 2.156679 5.292230 1.097061 6.671467 2.155152 7.414668 3.500508 8.853778 4.695214 9.761973 7.035522 3.241742 2.615492 4.759632 4.380339 2.452953 3.063035 5.142569 5.525851 1.755912 0.000000 9.270612 10.662762 10.949398 4.706110 3.503183 6.025337 2.156071 7.280828 1.097083 7.665448 2.150249 7.932049 2.747878 8.752602 4.181763 10.172670 4.871154 4.818021 3.853644 3.749361 6.153331 6.233253 2.412751 2.511416 8.151987 7.385189 0.000000 9.269560 10.945594 11.106093 4.215892 2.800608 5.243593 2.161233 6.636108 1.098082 7.339630 2.159262 7.651804 2.804510 8.722992 4.224025 10.320944 4.738759 4.388103 3.155746 2.561098 5.096543 5.449765 2.513090 3.064774 7.359939 6.744077 1.755824 0.000000 4.106039 5.140079 6.302247 4.130521 5.611504 3.516365 6.535484 2.152386 7.999355 1.096984 8.482981 2.155177 10.003219 2.736156 10.698125 5.009169 3.844040 4.229395 5.835087 6.117248 4.297288 3.854919 6.561516 6.366319 2.446492 2.453695 8.664813 8.346065 0.000000 4.127738 5.211175 6.360983 2.863217 4.321467 2.895071 5.001419 2.169262 6.500287 1.096273 7.039399 2.155809 8.568862 2.789216 9.335634 5.061994 2.313055 2.972115 4.635340 5.011067 3.863707 3.329862 5.023911 4.720317 3.062250 2.466656 7.076421 6.963415 1.751705 0.000000 7.848338 9.388913 9.227522 4.708385 3.506641 5.763377 2.783342 7.082126 2.157855 7.237274 1.098321 7.006049 2.158155 7.701668 2.778739 8.694350 4.582149 5.331008 3.112603 4.109697 6.117835 5.526455 3.744200 2.551282 7.831115 7.547670 2.517630 3.062584 8.315953 6.806810 0.000000 7.941922 9.801304 9.499295 4.309607 2.889989 5.032910 2.847506 6.511505 2.168301 6.989983 1.096079 6.787431 2.152227 7.766717 2.766072 8.959278 4.536663 5.027227 2.291191 3.129360 5.135561 4.720382 3.859216 3.164191 7.095129 7.010710 3.062089 2.502225 8.081368 6.786153 1.755781 0.000000 2.711275 4.715854 4.877907 4.328140 5.407470 3.375917 6.563467 2.776968 7.793311 2.161803 7.825660 1.097208 9.273150 2.152592 9.639868 3.921484 4.021783 4.994232 5.140932 5.955915 4.192539 2.925787 6.989029 6.360515 2.611676 3.777143 8.631389 8.172338 2.532263 3.062611 7.618616 7.192827 0.000000 2.680276 4.701210 4.889277 3.205343 4.127360 2.818507 5.085482 2.850151 6.299635 2.165290 6.290253 1.095155 7.763748 2.144293 8.161013 3.912113 2.633237 4.031730 3.809751 4.898011 3.846152 2.312872 5.609644 4.740543 3.265300 3.829282 7.077273 6.820723 3.063544 2.490911 5.978054 5.772487 1.758374 0.000000 10.418532 12.191397 11.927216 6.286738 4.762922 7.126749 4.236340 8.624997 2.781330 9.242792 2.156482 9.207090 1.097011 10.196473 2.160293 11.403738 6.647068 6.721437 4.548051 4.625459 7.002090 6.992750 4.887188 4.745337 9.227582 8.938310 3.053309 2.578371 10.313327 8.951739 3.061279 2.504268 9.628612 8.223119 0.000000 10.348831 11.864604 11.711421 6.573520 5.166713 7.665859 4.201609 9.069950 2.780920 9.437168 2.157341 9.373249 1.096967 10.150447 2.160424 11.197907 6.684562 6.960366 5.015804 5.344481 7.757399 7.564161 4.807183 4.367569 9.810500 9.373228 2.516958 3.133156 10.504530 8.974148 2.506037 3.056874 9.953865 8.371725 1.755497 0.000000 2.123955 2.754108 3.973406 5.578952 6.849433 5.115471 7.639247 4.173679 9.015474 2.760264 9.160294 2.146204 10.658391 1.101551 11.074161 2.666437 4.910136 5.985512 6.754141 7.590307 6.077782 4.968736 7.901340 7.166488 4.327245 4.809975 9.648462 9.577756 2.495711 3.122471 8.733641 8.754644 2.488171 3.047712 11.168609 11.156224 0.000000 2.120283 2.752374 4.024951 4.744887 5.881626 4.753819 6.402370 4.204134 7.752993 2.740902 7.889259 2.145554 9.376413 1.100674 9.821712 2.688095 3.840443 5.186302 5.803153 6.780976 5.831692 4.631419 6.694284 5.767102 4.736941 4.825629 8.277794 8.444806 3.007869 2.532976 7.349019 7.633570 3.053341 2.496281 9.982168 9.770370 1.760341 0.000000 9.602909 11.467675 10.754101 6.854183 5.464720 7.427395 5.307551 8.903898 4.246481 9.326911 2.817943 8.877745 2.177991 9.734714 1.095175 10.504211 7.000157 7.609238 4.753547 5.591367 7.478890 6.926385 6.268673 5.473325 9.368106 9.493507 4.743803 4.435732 10.419853 9.184583 3.139764 2.583473 9.170406 7.807934 2.522944 3.077385 10.779252 9.656823 0.000000 9.524632 11.115168 10.510519 7.118316 5.820914 7.947914 5.278402 9.336742 4.245300 9.519027 2.817361 9.049141 2.177699 9.684132 1.095215 10.276752 7.034273 7.821076 5.204147 6.202078 8.193513 7.504881 6.204981 5.145475 9.944892 9.905225 4.414769 4.781220 10.608576 9.204765 2.595549 3.124001 9.511663 7.963347 3.077142 2.523563 10.764321 9.434211 1.767445 0.000000 11.022206 12.727118 12.114287 8.026668 6.579177 8.802845 6.059379 10.280828 4.736608 10.677308 3.506941 10.323086 2.184215 11.111224 1.094290 11.855757 8.148313 8.643452 6.059338 6.684157 8.843262 8.424213 6.876998 6.202553 10.838991 10.772074 4.855577 4.912385 11.773845 10.406057 3.784114 3.773168 10.715556 9.251608 2.506240 2.505493 12.167833 10.908586 1.768369 1.768353 0.000000 3.221717 1.011498 2.457459 8.446286 9.464466 8.294357 9.927249 7.624846 11.144967 6.160810 11.009992 5.247810 12.384585 3.745423 12.520882 2.044042 7.528297 8.938615 9.190747 10.389806 9.335943 7.955152 10.308270 9.156338 7.841056 8.282035 11.614872 11.931470 6.008479 6.183334 10.289889 10.736910 5.579311 5.675830 13.123132 12.761842 3.582074 3.752846 12.318625 11.928281 13.567501 0.000000 2.617557 1.010100 3.214107 7.083454 8.238510 6.937882 8.739130 6.147329 10.064231 4.639400 10.115352 3.972522 11.564631 2.467672 11.881183 2.043112 6.201985 7.470390 8.104459 9.124992 7.974869 6.753345 9.013365 8.042656 6.437205 6.712545 10.546003 10.790682 4.422408 4.616192 9.487403 9.853616 4.452217 4.550899 12.228792 11.939062 2.156632 2.364412 11.697451 11.390091 12.956039 1.688838 0.000000 3.153082 2.471281 1.013009 8.656910 9.374312 8.493466 9.853460 8.180016 10.847039 6.896119 10.398428 5.610148 11.634180 4.371473 11.499127 2.038889 7.756936 9.376928 8.853314 10.312771 9.507373 7.890715 10.455095 9.062805 8.346784 9.035521 11.370843 11.662429 7.046951 7.003375 9.625333 10.051373 5.803731 5.678388 12.423987 12.081146 4.669574 4.548778 11.221469 10.835964 12.494010 2.307515 3.468951 0.000000 2.465005 3.194381 1.011516 7.789141 8.392271 7.477708 9.033667 7.327898 9.950104 6.249536 9.401691 4.793409 10.615031 3.915316 10.415836 2.016297 7.005314 8.629858 7.752663 9.258925 8.421236 6.732236 9.734806 8.353264 7.398913 8.292905 10.590415 10.687139 6.553706 6.517190 8.721584 8.921787 4.808919 4.711198 11.337478 11.179116 4.422447 4.355667 10.019557 9.836690 11.413158 3.447795 4.024780 1.679417 0.000000 C13H29N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8795,1.0612,-.4604;-5.5102,1.4828,1.2217;-5.2201,2.9557,-.556;1.0204,-1.9414,.2692;2.3763,-1.3041,-.0486;.2685,-2.4095,-.9805;3.125,-.8284,1.2014;-1.0653,-3.1161,-.6916;4.5144,-.2365,.9257;-2.0931,-2.2864,.0944;4.5001,1.0733,.1297;-2.4679,-.9607,-.5737;5.8935,1.6815,-.0567;-3.564,-.2135,.1801;5.873,2.9895,-.8507;-4.8191,1.7737,.0603;.4096,-1.2161,.8193;1.1673,-2.7948,.9447;2.2194,-.4626,-.7332;3.0019,-2.0277,-.588;.9111,-3.0969,-1.5443;.0972,-1.549,-1.638;3.2304,-1.6763,1.8895;2.5136,-.082,1.7257;-1.5144,-3.4213,-1.6449;-.8624,-4.0405,-.1367;5.02,-.058,1.8828;5.1229,-.9777,.3907;-2.9994,-2.8903,.2255;-1.7147,-2.0861,1.1037;3.8556,1.7989,.644;4.051,.9083,-.8565;-2.8009,-1.1488,-1.6021;-1.5864,-.3144,-.6426;6.5379,.954,-.5655;6.3449,1.857,.9275;-4.4529,-.8616,.2362;-3.2311,-.0604,1.218;5.455,2.8354,-1.8512;5.2587,3.7442,-.3481;6.8788,3.4038,-.9698;-6.4103,1.9304,1.3338;-5.504,.5173,1.5186;-5.5688,3.6697,.0723;-4.5317,3.3199,-1.2015; 0.5229964 0.1360279 0.1141064 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 NBasis= 526 RedAO= T EigKep= 3.96D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 529 529 529 529 529 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.381795526034 -677.381795526 1 6.740452496018e+02 -3.700460815316e+03 1.284942641928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414979150 LenY= 1414684844 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 1 Singlet-A 5.3764 230.61 0.0112 0.000 64 65 0.69635 -677.184216113 2 Singlet-A 5.9627 207.93 0.0055 0.000 64 66 -0.24424 64 67 0.52615 64 68 -0.15050 64 69 0.20177 64 70 0.19635 64 71 -0.20385 3 Singlet-A 6.0327 205.52 0.0230 0.000 64 66 0.54744 64 67 0.13945 64 68 -0.22816 64 69 0.25213 64 70 -0.16154 64 74 -0.11625 4 Singlet-A 6.1925 200.22 0.0477 0.000 63 65 -0.18347 64 68 0.47129 64 69 0.30499 64 70 -0.17748 64 72 -0.26924 64 73 -0.11757 64 75 -0.11703 5 Singlet-A 6.2978 196.87 0.0574 0.000 63 65 0.57106 64 67 0.13386 64 68 0.24140 64 71 0.12633 64 73 0.19243 6 Singlet-A 6.3911 194.00 0.0013 0.000 62 65 0.12804 64 66 0.23628 64 67 -0.19814 64 68 0.11686 64 70 0.43523 64 71 -0.33462 64 72 -0.15191 64 73 0.12951 64 76 -0.11466 7 Singlet-A 6.3955 193.86 0.0042 0.000 63 65 0.16028 64 66 -0.26764 64 67 -0.36025 64 68 -0.22340 64 69 0.37365 64 70 -0.13752 64 71 -0.16565 64 74 -0.14680 8 Singlet-A 6.5098 190.46 0.1141 0.000 63 65 -0.27436 64 68 0.20623 64 69 0.15621 64 72 0.44346 64 73 0.24273 64 74 -0.15144 64 75 0.12375 9 Singlet-A 6.5923 188.07 0.0050 0.000 62 65 -0.28421 63 71 0.10515 63 73 0.16355 64 68 -0.13015 64 69 0.28307 64 70 0.25850 64 71 0.30829 64 72 -0.12521 64 73 0.13183 64 74 0.11397 64 75 -0.17187 10 Singlet-A 6.6238 187.18 0.0163 0.000 62 65 0.31244 63 67 -0.11022 63 69 -0.12263 63 71 0.18349 63 72 0.16107 63 73 0.29550 64 68 -0.11926 64 70 -0.22600 64 72 -0.20229 64 73 0.22659 64 76 -0.10661 PT11295.300S Mon Oct 7 13:38:06 2024 -14.32184 -14.31480 -14.27089 -10.26617 -10.18033 -10.15419 -10.15273 -10.15192 -10.15185 -10.15158 -10.15061 -10.15058 -10.15030 -10.15016 -10.14989 -10.14826 -0.97627 -0.86988 -0.86245 -0.80709 -0.79455 -0.77233 -0.74610 -0.71545 -0.67931 -0.64752 -0.61555 -0.59255 -0.57809 -0.57626 -0.55664 -0.54621 -0.52494 -0.52226 -0.47148 -0.46867 -0.46141 -0.45620 -0.44594 -0.43854 -0.43181 -0.41767 -0.41143 -0.40839 -0.39307 -0.38973 -0.38255 -0.36819 -0.36208 -0.35611 -0.34511 -0.34250 -0.32963 -0.32731 -0.32190 -0.31486 -0.31305 -0.30680 -0.30595 -0.30158 -0.29272 -0.27672 -0.25859 -0.22735 0.00373 0.01375 0.01660 0.01857 0.02419 0.02551 0.03377 0.03457 0.03814 0.04326 0.04757 0.04977 0.05748 0.05919 0.06221 0.06431 0.06841 0.07353 0.07712 0.07895 0.08122 0.08772 0.09073 0.09669 0.09887 0.10125 0.10459 0.11355 0.11409 0.11517 0.12025 0.12537 0.12760 0.13130 0.13550 0.13834 0.13881 0.14702 0.15240 0.15518 0.15657 0.16178 0.16682 0.16923 0.17542 0.17665 0.18256 0.18288 0.18783 0.19029 0.19087 0.19454 0.19569 0.19851 0.20034 0.20316 0.20668 0.20913 0.21109 0.21322 0.21752 0.22020 0.22269 0.22427 0.22774 0.22950 0.23363 0.23572 0.23900 0.24360 0.24687 0.24828 0.24986 0.25113 0.25811 0.25981 0.26152 0.26456 0.26664 0.27280 0.27384 0.27596 0.27905 0.28185 0.28407 0.28970 0.29200 0.29340 0.29956 0.30163 0.30231 0.30997 0.31183 0.31824 0.32476 0.32810 0.33062 0.33684 0.34301 0.34935 0.35458 0.36330 0.36797 0.37755 0.38195 0.38426 0.41758 0.41883 0.42167 0.43030 0.43491 0.43844 0.44539 0.45558 0.46186 0.46539 0.47577 0.48436 0.49546 0.50054 0.51302 0.51699 0.52072 0.53687 0.54619 0.55564 0.56192 0.57019 0.57946 0.59136 0.59539 0.60306 0.60800 0.61534 0.62330 0.62501 0.63485 0.64010 0.65063 0.65280 0.65719 0.65921 0.66118 0.66847 0.67232 0.67407 0.67498 0.67893 0.68584 0.69221 0.69337 0.69882 0.70259 0.70831 0.70863 0.71344 0.72374 0.72571 0.73381 0.73604 0.74538 0.74903 0.75081 0.76318 0.76620 0.76744 0.77200 0.77964 0.78911 0.79426 0.79690 0.80656 0.80850 0.81200 0.82243 0.82487 0.82609 0.84133 0.84698 0.85336 0.86811 0.87026 0.87920 0.90328 0.90734 0.91670 0.92943 0.94716 0.95425 0.97185 0.98826 0.99138 1.00281 1.00755 1.03118 1.04348 1.05233 1.05766 1.06505 1.09731 1.13184 1.13679 1.14526 1.15487 1.17021 1.18534 1.20402 1.21824 1.22627 1.23763 1.25528 1.26623 1.27213 1.27932 1.28910 1.29758 1.29944 1.31757 1.32365 1.34431 1.36078 1.39216 1.41826 1.43337 1.46747 1.47137 1.48473 1.49329 1.50372 1.51906 1.54011 1.54601 1.55553 1.55635 1.56851 1.57285 1.57815 1.58175 1.58348 1.59750 1.60010 1.60514 1.61447 1.61776 1.62072 1.62406 1.62814 1.63488 1.64219 1.64546 1.64782 1.65266 1.66219 1.67012 1.67259 1.67982 1.69007 1.69321 1.69892 1.70680 1.71075 1.71762 1.72995 1.73379 1.73789 1.74497 1.74877 1.75445 1.76072 1.76537 1.77118 1.78148 1.78550 1.79274 1.80089 1.81773 1.81958 1.82643 1.83261 1.84721 1.85551 1.87167 1.87962 1.88963 1.89763 1.90519 1.94276 1.94791 1.97226 1.98036 1.99341 2.01253 2.03037 2.03443 2.05253 2.05739 2.06409 2.09412 2.09705 2.10489 2.11777 2.11910 2.12102 2.13865 2.16369 2.17519 2.18234 2.20679 2.20927 2.22861 2.23454 2.25872 2.26641 2.27230 2.28548 2.28984 2.30987 2.31825 2.32099 2.33858 2.34602 2.35972 2.36727 2.37461 2.38071 2.39194 2.39621 2.40726 2.43035 2.43841 2.44714 2.45415 2.46066 2.47977 2.51772 2.52252 2.52718 2.53279 2.53976 2.54539 2.54722 2.56509 2.56810 2.57052 2.58051 2.58750 2.59174 2.59637 2.60457 2.61146 2.61312 2.62082 2.63464 2.63733 2.64274 2.64564 2.65624 2.66441 2.67859 2.69396 2.69963 2.70445 2.71173 2.72211 2.73013 2.73219 2.74186 2.74500 2.75835 2.76123 2.77698 2.78680 2.79044 2.79650 2.80417 2.80938 2.82322 2.82836 2.83985 2.84646 2.86883 2.87465 2.88387 2.89944 2.91300 2.93779 2.94972 2.95528 2.95974 2.97247 2.97758 2.98323 2.98808 2.99701 3.02864 3.03243 3.04378 3.05897 3.08552 3.09988 3.11514 3.19207 3.24033 3.27642 3.33668 3.39996 3.40524 3.43875 3.46275 3.47164 3.49135 3.57734 3.70608 3.76375 3.78546 3.80702 3.80948 3.81462 3.81973 3.83383 3.84853 3.85522 3.87404 3.87753 3.88328 3.89427 3.95492 4.00689 4.01340 4.05164 4.07120 4.09412 4.11781 4.15557 4.20429 4.24670 4.29214 4.34234 4.38807 4.42225 4.45508 4.69241 4.76195 4.78808 5.09835 5.13259 23.85250 23.86488 23.88354 23.88818 23.89306 23.91029 23.91675 23.93015 23.93421 23.94560 23.95695 23.96305 23.98371 35.53680 35.67360 35.71473 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.368062 -0.511207 -0.460261 -0.245147 -0.142863 -0.210340 -0.358873 -0.587677 -0.341634 -0.139347 -0.098894 -0.101678 -0.251310 -0.568048 -0.629745 0.243926 0.147829 0.143102 0.142754 0.142427 0.142668 0.153849 0.144923 0.147824 0.147322 0.147962 0.142910 0.148383 0.140862 0.150600 0.138412 0.139460 0.139574 0.145094 0.142803 0.142745 0.146886 0.153146 0.142283 0.142756 0.144987 0.293452 0.293495 0.279232 0.283422 -0.00000 -2.8822 0.8880 3.0490 4.2886 -80.2220 -96.0848 -108.5592 -10.2425 -16.4934 2.6393 14.7333 -1.1294 -13.6039 -10.2425 -16.4934 2.6393 -241.1804 60.4033 3.9290 -74.0726 67.1980 102.2026 -5.1838 0.7162 4.3767 -14.4958 -8785.7875 -2338.8869 -536.9051 -528.0492 -661.0848 -376.1012 0.4816 -21.9548 -3.9615 -1781.7226 -1775.7662 -514.4956 157.4716 -18.1024 -4.8505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 APULGAR 2024-10-07T00:00:00.000 0 Electronicspectrum CONF1011 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.3817955 RMSD=4.355e-09 PG=C01 [X(C13H29N3)] 0 -1.4888683605 3.6669789516 0.2417489504 0 -2.0862319658 4.8928960757 2.1927828487 0 -0.8017515102 5.868826235 0.5160202744 0 -0.8734474296 -2.084652056 -0.0708528269 0 0.444694103 -2.6995695769 -0.5503615749 0 -1.7443369551 -1.5607395742 -1.2168836997 0 1.3197919597 -3.2164100375 0.5970133029 0 -3.1051107237 -0.9996283104 -0.7749365426 0 2.6235663509 -3.8922959812 0.1498898084 0 -3.0432205811 0.1613539311 0.2305026903 0 3.6274748477 -2.9512062001 -0.5253741883 0 -2.2411389611 1.3699867711 -0.2596999927 0 4.9498085106 -3.6361331339 -0.8840375568 0 -2.2873620323 2.5401623582 0.7184331678 0 5.9486223208 -2.6916962673 -1.5564156395 0 -1.475604319 4.7355545386 0.9626093425 0 -0.649462307 -1.2693032301 0.6269114933 0 -1.4386420962 -2.8325495595 0.5012349097 0 0.9940308722 -1.9494620537 -1.1307751994 0 0.2313789246 -3.5272128682 -1.2399128462 0 -1.9194613359 -2.3755214645 -1.9302300925 0 -1.1877462418 -0.7927220871 -1.7667659881 0 0.7341813677 -3.9309784701 1.1885987828 0 1.5591961286 -2.3834125506 1.2712474981 0 -3.652733198 -0.6656012523 -1.6649365922 0 -3.6968015294 -1.8125843263 -0.3361345735 0 3.1050791145 -4.3472171749 1.0244082701 0 2.3861420203 -4.7179636668 -0.5339870136 0 -4.0683853943 0.479586912 0.4566433309 0 -2.6198845618 -0.1906815135 1.1784855542 0 3.8300575191 -2.1032559268 0.1426456671 0 3.19006426 -2.5269924561 -1.4364750922 0 -2.6279614952 1.6974451009 -1.2328414188 0 -1.1953513229 1.0856164132 -0.4172603708 0 4.745914535 -4.4862068241 -1.5467854909 0 5.3969079526 -4.0555647452 0.0256411727 0 -3.3396247649 2.8314329238 0.8644429924 0 -1.9281446228 2.1899557832 1.6981274615 0 5.538192695 -2.2825806226 -2.4857062174 0 6.1921651422 -1.8476740804 -0.9023435791 0 6.8839970222 -3.2037559672 -1.8020570121 0 -2.2733712677 5.84332902 2.4839611664 0 -2.8388375114 4.2538725603 2.4061756758 0 -0.4249683698 6.459493026 1.2476863988 0 -0.1168551504 5.6665745542 -0.2003424086 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) guess=read 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 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4889,3.667,.2417;-2.0862,4.8929,2.1928;-.8018,5.8688,.516;-.8734,-2.0847,-.0709;.4447,-2.6996,-.5504;-1.7443,-1.5607,-1.2169;1.3198,-3.2164,.597;-3.1051,-.9996,-.7749;2.6236,-3.8923,.1499;-3.0432,.1614,.2305;3.6275,-2.9512,-.5254;-2.2411,1.37,-.2597;4.9498,-3.6361,-.884;-2.2874,2.5402,.7184;5.9486,-2.6917,-1.5564;-1.4756,4.7356,.9626;-.6495,-1.2693,.6269;-1.4386,-2.8325,.5012;.994,-1.9495,-1.1308;.2314,-3.5272,-1.2399;-1.9195,-2.3755,-1.9302;-1.1877,-.7927,-1.7668;.7342,-3.931,1.1886;1.5592,-2.3834,1.2712;-3.6527,-.6656,-1.6649;-3.6968,-1.8126,-.3361;3.1051,-4.3472,1.0244;2.3861,-4.718,-.534;-4.0684,.4796,.4566;-2.6199,-.1907,1.1785;3.8301,-2.1033,.1426;3.1901,-2.527,-1.4365;-2.628,1.6974,-1.2328;-1.1954,1.0856,-.4173;4.7459,-4.4862,-1.5468;5.3969,-4.0556,.0256;-3.3396,2.8314,.8644;-1.9281,2.19,1.6981;5.5382,-2.2826,-2.4857;6.1922,-1.8477,-.9023;6.884,-3.2038,-1.8021;-2.2734,5.8433,2.484;-2.8388,4.2539,2.4062;-.425,6.4595,1.2477;-.1169,5.6666,-.2003; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check scrf=(smd, 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF1011 water 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 981 A 885 A 885 1247 981 64 64 1064.1235853439 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0377674379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.380388 0.000000 2.322819 2.326771 0.000000 5.792903 7.435124 7.975423 0.000000 6.700675 8.460258 8.724002 1.531519 0.000000 5.433407 7.306992 7.686994 1.531770 2.555982 0.000000 7.442837 8.939146 9.330007 2.556799 1.532772 3.926876 0.000000 5.042134 6.675876 7.358512 2.579405 3.942252 1.536837 5.135770 0.000000 8.605998 10.175225 10.351153 3.942767 2.580781 5.136419 1.535112 6.483870 0.000000 3.834781 5.210937 6.138481 3.137399 4.578229 2.597620 5.529873 1.537081 6.967858 0.000000 8.400346 10.077934 9.924491 4.606062 3.192810 5.591775 2.579823 7.014175 1.532796 7.399835 0.000000 2.468509 4.295295 4.786767 3.720319 4.884616 3.122846 5.869346 2.574294 7.178074 1.531152 7.292731 0.000000 9.800990 11.476804 11.197538 6.081009 4.613518 7.016383 3.942930 8.476130 2.558521 8.919172 1.531774 8.784120 0.000000 1.461005 2.783795 3.650755 4.900106 6.043903 4.567026 6.794441 3.927975 8.112766 2.543251 8.166240 1.525841 9.648377 0.000000 9.948991 11.667965 11.097075 7.008283 5.595126 7.783056 5.132120 9.243586 3.925419 9.601365 2.553060 9.233143 1.530256 10.018918 0.000000 1.289058 1.382371 1.392058 6.924295 7.826730 6.668263 8.436921 6.210208 9.586632 4.890472 9.345684 3.661575 10.713598 2.353363 10.799476 0.000000 5.021935 6.518356 7.140615 1.096284 2.151467 2.164086 2.769491 2.840442 4.221416 2.816735 4.738011 3.207081 6.263919 4.147664 7.094000 6.070710 0.000000 6.504900 7.934937 8.724666 1.098217 2.161133 2.159371 2.786661 2.786634 4.212843 3.407554 5.170449 4.345611 6.586124 5.443669 7.669775 7.582245 1.755659 0.000000 6.292299 8.206822 8.189164 2.151555 1.096044 2.767161 2.167148 4.222768 2.840791 4.754789 2.881845 4.716337 4.307426 5.860362 5.027928 7.427705 2.500630 3.059608 0.000000 7.543936 9.383654 9.614375 2.160631 1.098170 2.787651 2.157670 4.211538 2.790591 5.146907 3.517928 5.572856 4.733084 6.855087 5.786634 8.719990 3.059260 2.510602 1.755804 0.000000 6.435427 8.358047 8.671948 2.153145 2.756497 1.096996 4.193664 2.152568 5.221743 3.516723 5.750959 4.113755 7.061907 5.595955 7.883302 7.689794 3.061958 2.520334 3.051080 2.535556 0.000000 4.900382 6.986527 7.052399 2.154991 2.789367 1.096364 4.213011 2.168599 5.273237 2.888274 5.420928 2.838696 6.821567 4.300406 7.387700 6.172049 2.499314 3.060665 2.550036 3.125529 1.751394 0.000000 7.972919 9.317933 9.942214 2.753109 2.150385 4.188965 1.097051 5.214254 2.156430 5.651009 3.502685 6.249027 4.706832 7.157265 6.021737 8.946676 3.051963 2.529857 3.061605 2.512669 4.380452 4.719814 0.000000 6.852576 8.190424 8.616489 2.794324 2.158780 4.216743 1.098085 5.278019 2.160337 5.361084 2.797859 5.556470 4.208422 6.272416 5.230467 7.744996 2.556283 3.127567 2.505482 3.062238 4.727640 4.393804 1.755688 0.000000 5.204711 6.944985 7.455428 3.504174 4.708313 2.154994 6.029017 1.097071 7.286775 2.155934 7.715181 2.847965 9.134418 4.221565 9.813402 6.388769 3.825789 3.780233 4.850365 4.843118 2.449171 2.470362 6.168498 6.223846 0.000000 5.935868 7.345259 8.252972 2.848811 4.240828 2.156679 5.292230 1.097061 6.671467 2.155152 7.414668 3.500508 8.853778 4.695214 9.761973 7.035522 3.241742 2.615492 4.759632 4.380339 2.452953 3.063035 5.142569 5.525851 1.755912 0.000000 9.270612 10.662762 10.949398 4.706110 3.503183 6.025337 2.156071 7.280828 1.097083 7.665448 2.150249 7.932049 2.747878 8.752602 4.181763 10.172670 4.871154 4.818021 3.853644 3.749361 6.153331 6.233253 2.412751 2.511416 8.151987 7.385189 0.000000 9.269560 10.945594 11.106093 4.215892 2.800608 5.243593 2.161233 6.636108 1.098082 7.339630 2.159262 7.651804 2.804510 8.722992 4.224025 10.320944 4.738759 4.388103 3.155746 2.561098 5.096543 5.449765 2.513090 3.064774 7.359939 6.744077 1.755824 0.000000 4.106039 5.140079 6.302247 4.130521 5.611504 3.516365 6.535484 2.152386 7.999355 1.096984 8.482981 2.155177 10.003219 2.736156 10.698125 5.009169 3.844040 4.229395 5.835087 6.117248 4.297288 3.854919 6.561516 6.366319 2.446492 2.453695 8.664813 8.346065 0.000000 4.127738 5.211175 6.360983 2.863217 4.321467 2.895071 5.001419 2.169262 6.500287 1.096273 7.039399 2.155809 8.568862 2.789216 9.335634 5.061994 2.313055 2.972115 4.635340 5.011067 3.863707 3.329862 5.023911 4.720317 3.062250 2.466656 7.076421 6.963415 1.751705 0.000000 7.848338 9.388913 9.227522 4.708385 3.506641 5.763377 2.783342 7.082126 2.157855 7.237274 1.098321 7.006049 2.158155 7.701668 2.778739 8.694350 4.582149 5.331008 3.112603 4.109697 6.117835 5.526455 3.744200 2.551282 7.831115 7.547670 2.517630 3.062584 8.315953 6.806810 0.000000 7.941922 9.801304 9.499295 4.309607 2.889989 5.032910 2.847506 6.511505 2.168301 6.989983 1.096079 6.787431 2.152227 7.766717 2.766072 8.959278 4.536663 5.027227 2.291191 3.129360 5.135561 4.720382 3.859216 3.164191 7.095129 7.010710 3.062089 2.502225 8.081368 6.786153 1.755781 0.000000 2.711275 4.715854 4.877907 4.328140 5.407470 3.375917 6.563467 2.776968 7.793311 2.161803 7.825660 1.097208 9.273150 2.152592 9.639868 3.921484 4.021783 4.994232 5.140932 5.955915 4.192539 2.925787 6.989029 6.360515 2.611676 3.777143 8.631389 8.172338 2.532263 3.062611 7.618616 7.192827 0.000000 2.680276 4.701210 4.889277 3.205343 4.127360 2.818507 5.085482 2.850151 6.299635 2.165290 6.290253 1.095155 7.763748 2.144293 8.161013 3.912113 2.633237 4.031730 3.809751 4.898011 3.846152 2.312872 5.609644 4.740543 3.265300 3.829282 7.077273 6.820723 3.063544 2.490911 5.978054 5.772487 1.758374 0.000000 10.418532 12.191397 11.927216 6.286738 4.762922 7.126749 4.236340 8.624997 2.781330 9.242792 2.156482 9.207090 1.097011 10.196473 2.160293 11.403738 6.647068 6.721437 4.548051 4.625459 7.002090 6.992750 4.887188 4.745337 9.227582 8.938310 3.053309 2.578371 10.313327 8.951739 3.061279 2.504268 9.628612 8.223119 0.000000 10.348831 11.864604 11.711421 6.573520 5.166713 7.665859 4.201609 9.069950 2.780920 9.437168 2.157341 9.373249 1.096967 10.150447 2.160424 11.197907 6.684562 6.960366 5.015804 5.344481 7.757399 7.564161 4.807183 4.367569 9.810500 9.373228 2.516958 3.133156 10.504530 8.974148 2.506037 3.056874 9.953865 8.371725 1.755497 0.000000 2.123955 2.754108 3.973406 5.578952 6.849433 5.115471 7.639247 4.173679 9.015474 2.760264 9.160294 2.146204 10.658391 1.101551 11.074161 2.666437 4.910136 5.985512 6.754141 7.590307 6.077782 4.968736 7.901340 7.166488 4.327245 4.809975 9.648462 9.577756 2.495711 3.122471 8.733641 8.754644 2.488171 3.047712 11.168609 11.156224 0.000000 2.120283 2.752374 4.024951 4.744887 5.881626 4.753819 6.402370 4.204134 7.752993 2.740902 7.889259 2.145554 9.376413 1.100674 9.821712 2.688095 3.840443 5.186302 5.803153 6.780976 5.831692 4.631419 6.694284 5.767102 4.736941 4.825629 8.277794 8.444806 3.007869 2.532976 7.349019 7.633570 3.053341 2.496281 9.982168 9.770370 1.760341 0.000000 9.602909 11.467675 10.754101 6.854183 5.464720 7.427395 5.307551 8.903898 4.246481 9.326911 2.817943 8.877745 2.177991 9.734714 1.095175 10.504211 7.000157 7.609238 4.753547 5.591367 7.478890 6.926385 6.268673 5.473325 9.368106 9.493507 4.743803 4.435732 10.419853 9.184583 3.139764 2.583473 9.170406 7.807934 2.522944 3.077385 10.779252 9.656823 0.000000 9.524632 11.115168 10.510519 7.118316 5.820914 7.947914 5.278402 9.336742 4.245300 9.519027 2.817361 9.049141 2.177699 9.684132 1.095215 10.276752 7.034273 7.821076 5.204147 6.202078 8.193513 7.504881 6.204981 5.145475 9.944892 9.905225 4.414769 4.781220 10.608576 9.204765 2.595549 3.124001 9.511663 7.963347 3.077142 2.523563 10.764321 9.434211 1.767445 0.000000 11.022206 12.727118 12.114287 8.026668 6.579177 8.802845 6.059379 10.280828 4.736608 10.677308 3.506941 10.323086 2.184215 11.111224 1.094290 11.855757 8.148313 8.643452 6.059338 6.684157 8.843262 8.424213 6.876998 6.202553 10.838991 10.772074 4.855577 4.912385 11.773845 10.406057 3.784114 3.773168 10.715556 9.251608 2.506240 2.505493 12.167833 10.908586 1.768369 1.768353 0.000000 3.221717 1.011498 2.457459 8.446286 9.464466 8.294357 9.927249 7.624846 11.144967 6.160810 11.009992 5.247810 12.384585 3.745423 12.520882 2.044042 7.528297 8.938615 9.190747 10.389806 9.335943 7.955152 10.308270 9.156338 7.841056 8.282035 11.614872 11.931470 6.008479 6.183334 10.289889 10.736910 5.579311 5.675830 13.123132 12.761842 3.582074 3.752846 12.318625 11.928281 13.567501 0.000000 2.617557 1.010100 3.214107 7.083454 8.238510 6.937882 8.739130 6.147329 10.064231 4.639400 10.115352 3.972522 11.564631 2.467672 11.881183 2.043112 6.201985 7.470390 8.104459 9.124992 7.974869 6.753345 9.013365 8.042656 6.437205 6.712545 10.546003 10.790682 4.422408 4.616192 9.487403 9.853616 4.452217 4.550899 12.228792 11.939062 2.156632 2.364412 11.697451 11.390091 12.956039 1.688838 0.000000 3.153082 2.471281 1.013009 8.656910 9.374312 8.493466 9.853460 8.180016 10.847039 6.896119 10.398428 5.610148 11.634180 4.371473 11.499127 2.038889 7.756936 9.376928 8.853314 10.312771 9.507373 7.890715 10.455095 9.062805 8.346784 9.035521 11.370843 11.662429 7.046951 7.003375 9.625333 10.051373 5.803731 5.678388 12.423987 12.081146 4.669574 4.548778 11.221469 10.835964 12.494010 2.307515 3.468951 0.000000 2.465005 3.194381 1.011516 7.789141 8.392271 7.477708 9.033667 7.327898 9.950104 6.249536 9.401691 4.793409 10.615031 3.915316 10.415836 2.016297 7.005314 8.629858 7.752663 9.258925 8.421236 6.732236 9.734806 8.353264 7.398913 8.292905 10.590415 10.687139 6.553706 6.517190 8.721584 8.921787 4.808919 4.711198 11.337478 11.179116 4.422447 4.355667 10.019557 9.836690 11.413158 3.447795 4.024780 1.679417 0.000000 C13H29N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;1;2;3;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/rA:45nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8795,1.0612,-.4604;-5.5102,1.4828,1.2217;-5.2201,2.9557,-.556;1.0204,-1.9414,.2692;2.3763,-1.3041,-.0486;.2685,-2.4095,-.9805;3.125,-.8284,1.2014;-1.0653,-3.1161,-.6916;4.5144,-.2365,.9257;-2.0931,-2.2864,.0944;4.5001,1.0733,.1297;-2.4679,-.9607,-.5737;5.8935,1.6815,-.0567;-3.564,-.2135,.1801;5.873,2.9895,-.8507;-4.8191,1.7737,.0603;.4096,-1.2161,.8193;1.1673,-2.7948,.9447;2.2194,-.4626,-.7332;3.0019,-2.0277,-.588;.9111,-3.0969,-1.5443;.0972,-1.549,-1.638;3.2304,-1.6763,1.8895;2.5136,-.082,1.7257;-1.5144,-3.4213,-1.6449;-.8624,-4.0405,-.1367;5.02,-.058,1.8828;5.1229,-.9777,.3907;-2.9994,-2.8903,.2255;-1.7147,-2.0861,1.1037;3.8556,1.7989,.644;4.051,.9083,-.8565;-2.8009,-1.1488,-1.6021;-1.5864,-.3144,-.6426;6.5379,.954,-.5655;6.3449,1.857,.9275;-4.4529,-.8616,.2362;-3.2311,-.0604,1.218;5.455,2.8354,-1.8512;5.2587,3.7442,-.3481;6.8788,3.4038,-.9698;-6.4103,1.9304,1.3338;-5.504,.5173,1.5186;-5.5688,3.6697,.0723;-4.5317,3.3199,-1.2015; 0.5229964 0.1360279 0.1141064 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 NBasis= 885 RedAO= T EigKep= 2.74D-06 NBF= 885 NBsUse= 885 1.00D-06 EigRej= -1.00D+00 NBFU= 885 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= 935 935 935 935 935 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.389256454290 -677.422921271162 -0.033664816873 -677.422940990457 -0.000019719295 -677.423023544860 -0.000082554403 -677.423025763210 -0.000002218350 -677.423026325622 -0.000000562412 -677.423026381350 -0.000000055728 -677.423026387006 -0.000000005656 -677.423026387098 -0.000000000092 -677.423026387133 -0.000000000034 -677.423026387 10 6.739198464958e+02 -3.700533776631e+03 1.285099775487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413635374 LenY= 1412672032 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 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4.85719 4.86732 4.88412 4.89445 4.89617 4.91927 4.92771 4.93799 4.95072 4.96105 4.98355 5.01019 5.08145 5.13074 5.18388 5.21756 5.27017 5.27978 5.32490 5.34640 5.37016 5.42118 5.46755 5.50801 5.54402 5.55379 5.56118 5.56755 5.57523 5.59004 5.60602 5.61915 5.63573 5.64281 5.72880 5.74895 5.75931 5.76639 5.78751 5.79982 5.83947 5.85119 5.85932 5.87685 5.87920 5.88991 5.89842 5.90863 5.99970 6.19064 6.30725 6.34098 6.36678 6.53917 7.15866 7.16660 7.18534 7.19950 7.21448 7.22565 7.24569 7.26476 7.27479 7.29787 7.30816 7.32054 7.32872 7.35328 7.36088 7.36592 7.37970 7.39348 7.40861 7.40970 7.42096 7.46833 7.49984 7.57301 7.58634 7.61250 7.64134 7.68997 7.71484 7.75591 7.78770 7.79604 7.82115 7.83183 7.85719 7.89539 7.91714 7.92431 7.98155 7.99426 8.03560 8.05255 8.07438 8.10268 8.11488 8.16036 8.17221 8.18461 8.21286 8.21726 8.23785 8.25014 8.28014 8.33904 8.34026 8.37141 8.39588 8.40962 8.45961 8.58305 8.64519 8.66503 8.70778 8.79083 8.80162 10.32755 10.35122 10.39945 10.40733 10.44100 10.50829 10.67141 10.69469 10.75918 10.83962 11.11092 11.19741 11.31317 11.36362 11.51807 24.22446 24.27624 24.31527 24.36974 24.41217 24.45759 24.49726 24.52279 24.53887 24.55176 24.55592 24.56109 25.16619 36.01470 36.03988 36.34668 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -1.023549 -0.900147 -0.931907 -0.432305 -0.360509 -0.127261 -0.227045 -0.326635 -0.207187 -0.133235 -0.427426 -0.111658 -0.167509 -0.432760 -0.593043 1.569774 0.175009 0.143197 0.155959 0.149363 0.131880 0.171522 0.136835 0.154506 0.139924 0.140308 0.134832 0.157185 0.134330 0.175043 0.153062 0.158857 0.134253 0.164675 0.147392 0.149210 0.163348 0.162596 0.155789 0.156366 0.146362 0.259569 0.262402 0.263611 0.255018 -0.00000 -2.8793 0.9349 2.9892 4.2544 -80.1557 -96.0414 -108.2156 -10.5941 -16.0895 2.6387 14.6486 -1.2372 -13.4114 -10.5941 -16.0895 2.6387 -241.5565 59.9389 4.1344 -74.4920 68.0394 100.0212 -6.2091 1.1698 4.4815 -13.8726 -8771.5000 -2340.4046 -535.8803 -541.3570 -643.9070 -377.6990 0.5765 -22.5404 -3.1937 -1780.0206 -1768.6355 -513.3689 155.2534 -15.9879 -7.4668 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES09 APULGAR 2024-10-07T00:00:00.000 0 Single Point CONF1011 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.4230264 RMSD=3.701e-09 Dipole=-0.3552137,0.8954824,1.3687682 Quadrupole=-4.5621353,9.6317175,-5.0695822,-2.1712841,-6.3768617,14.2617804 PG=C01 [X(C13H29N3)] 0 -1.4888683605 3.6669789516 0.2417489504 0 -2.0862319658 4.8928960757 2.1927828487 0 -0.8017515102 5.868826235 0.5160202744 0 -0.8734474296 -2.084652056 -0.0708528269 0 0.444694103 -2.6995695769 -0.5503615749 0 -1.7443369551 -1.5607395742 -1.2168836997 0 1.3197919597 -3.2164100375 0.5970133029 0 -3.1051107237 -0.9996283104 -0.7749365426 0 2.6235663509 -3.8922959812 0.1498898084 0 -3.0432205811 0.1613539311 0.2305026903 0 3.6274748477 -2.9512062001 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