Gaussian 16 GINC-HAMILTON18 APULGAR Optimization CONF1002 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:-1.8044,4.0547,.7229;-4.0312,4.7539,1.1434;-2.2362,5.9593,1.9355;-.1064,-1.5334,-.8278;1.1695,-2.0216,-.1543;-.9885,-.698,.0907;2.0454,-2.8699,-1.0667;-2.263,-.2106,-.5869;3.318,-3.3642,-.3916;-3.2335,.5039,.3518;4.1909,-4.2142,-1.3051;-2.6873,1.7523,1.0393;5.4628,-4.7133,-.6324;-2.2859,2.8604,.0696;6.3275,-5.5565,-1.556;-2.6669,4.8763,1.1993;-.6766,-2.3954,-1.191;.1536,-.9464,-1.7155;.908,-2.6013,.7377;1.7442,-1.1599,.2021;-.4116,.1558,.4601;-1.2532,-1.2898,.9744;2.3099,-2.29,-1.9577;1.4688,-3.7296,-1.425;-2.0015,.4385,-1.4285;-2.7817,-1.069,-1.0255;3.8964,-2.5054,-.0339;3.0537,-3.9439,.4996;-4.1342,.7739,-.2091;-3.5601,-.2034,1.1205;4.4574,-3.6341,-2.1955;3.6124,-5.0721,-1.6649;-1.826,1.4956,1.6627;-3.451,2.1305,1.7243;5.1983,-5.2973,.2544;6.0414,-3.8578,-.2709;-1.4841,2.4901,-.5725;-3.1266,3.0492,-.6173;5.789,-6.4388,-1.907;6.6367,-4.9897,-2.4363;7.2321,-5.9023,-1.054;-4.576,5.5895,1.2881;-4.4055,4.1571,.4243;-2.8083,6.7886,1.8756;-1.258,6.1636,1.8088; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499967/Gau-2204194.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499967/" 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 CONF1002 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 1.444 1.2829 1.371 1.008 1.0066 1.3786 1.0092 1.0073 1.5231 1.5231 1.0955 1.0956 1.5229 1.0956 1.0954 1.5235 1.0947 1.096 1.5231 1.0955 1.0954 1.5276 1.0945 1.0947 1.5228 1.0954 1.0955 1.5263 1.0948 1.0945 1.5229 1.0956 1.0955 1.5262 1.0938 1.0934 1.5205 1.0943 1.0943 1.0919 1.1019 1.0916 1.0917 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 3 118.263 117.2585 116.8793 113.1455 115.9034 113.2957 112.1042 113.2213 109.2956 109.3427 109.2738 109.4009 106.0559 113.2919 109.2519 109.346 109.2893 109.3529 106.0533 113.0633 109.032 109.2634 109.9682 109.2262 106.0449 113.3156 109.3467 109.2902 109.3019 109.2756 106.0539 114.0676 109.3761 108.8875 110.2987 108.1792 105.677 113.2165 109.3579 109.313 109.3196 109.326 106.0577 115.5944 108.856 108.599 108.8713 108.5997 105.887 113.3725 109.3573 109.3553 109.2292 109.2339 106.0302 113.6882 110.2741 108.3695 108.992 109.3056 105.9162 112.8591 109.3299 109.3488 109.4977 109.4805 106.0998 113.6247 107.5558 113.2453 108.6991 108.6545 104.5819 111.2841 111.2823 111.5864 107.4589 107.5103 107.5072 126.6343 119.4358 113.7533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -80.1827 159.4595 44.4173 -0.8531 173.9992 -160.9562 23.9413 -21.7661 163.1314 148.8651 -35.6467 17.2166 -167.2952 179.3683 57.2745 -58.3876 57.3109 -64.7828 179.5551 -58.3767 179.5295 63.8674 179.9476 57.2979 -58.1865 -57.9829 179.3674 63.883 57.725 -64.9247 179.5909 -179.7083 58.0964 -57.5881 -57.6354 -179.8307 64.4848 58.0513 -64.1439 -179.8285 173.9012 -62.0543 52.9738 -63.9718 60.0727 175.1008 52.0144 176.0589 -68.913 179.8982 -57.9436 57.7644 -57.8816 64.2765 179.9845 57.7698 179.928 -64.364 59.7996 -177.3423 -62.4994 -63.7476 59.1105 173.9534 -178.8797 -56.0216 58.8213 -179.8521 57.9994 -57.699 57.9684 -64.1801 -179.8785 -57.7255 -179.874 64.4275 61.7011 -61.0447 -176.557 -61.1489 176.1053 60.593 -176.0003 61.2539 -54.2583 -179.8078 58.0694 -57.6934 -57.588 -179.7108 64.5264 57.9717 -64.1511 -179.9139 178.3652 -61.9244 51.3289 -58.1873 61.5231 174.7764 57.1448 176.8552 -69.8915 -59.9365 59.8846 179.9715 62.0919 -178.0869 -58.0001 178.0232 -62.1557 57.9312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1050.4777323922 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= 2.74D-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) 0.00369 0.00407 0.00427 0.00446 0.00461 0.00462 0.00463 0.00465 0.00473 0.00495 0.00515 0.00548 0.01567 0.02009 0.02995 0.03324 0.03425 0.03515 0.03522 0.03524 0.03525 0.03526 0.03545 0.03581 0.03696 0.03836 0.03888 0.04461 0.04739 0.04823 0.04853 0.04880 0.04881 0.04881 0.04881 0.04883 0.04901 0.05047 0.05476 0.05538 0.05613 0.05890 0.08456 0.08473 0.08523 0.08527 0.08529 0.08531 0.08538 0.08583 0.08675 0.08833 0.11621 0.12281 0.12284 0.12331 0.12334 0.12335 0.12338 0.12342 0.12440 0.12448 0.12765 0.14619 0.15577 0.15964 0.15997 0.16000 0.16005 0.16074 0.16270 0.21717 0.21899 0.21907 0.21913 0.21915 0.21916 0.21926 0.22171 0.22907 0.24307 0.24882 0.25168 0.26260 0.29701 0.29860 0.30070 0.30073 0.30074 0.30083 0.30098 0.30113 0.30296 0.30414 0.32258 0.33545 0.34136 0.34176 0.34178 0.34179 0.34183 0.34185 0.34188 0.34191 0.34193 0.34195 0.34233 0.34261 0.34282 0.34289 0.34304 0.34314 0.34320 0.34374 0.34536 0.34577 0.34622 0.34624 0.34728 0.36385 0.38875 0.40740 0.46200 0.46369 0.46518 0.47669 0.50251 0.53568 0.75591 -5.97384858e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 2.76333 2.43926 2.61285 1.91138 1.90843 2.63155 1.91459 1.91099 2.89354 2.89376 2.07459 2.07475 2.89360 2.07461 2.07450 2.89473 2.07162 2.07524 2.89372 2.07454 2.07457 2.90434 2.07209 2.07293 2.89333 2.07454 2.07457 2.90330 2.07317 2.07279 2.89423 2.07482 2.07485 2.90035 2.06965 2.06865 2.89174 2.07290 2.07288 2.06340 2.08222 2.06964 2.06962 2.06789 2.06478 2.03631 2.03521 1.98049 2.01346 1.97319 1.96008 1.98002 1.90574 1.90669 1.90679 1.90590 1.85451 1.98085 1.90536 1.90659 1.90558 1.90668 1.85454 1.97454 1.90140 1.90713 1.91653 1.90544 1.85497 1.98046 1.90646 1.90586 1.90657 1.90568 1.85462 1.99492 1.90500 1.89908 1.91861 1.89111 1.84940 1.98061 1.90633 1.90581 1.90634 1.90585 1.85468 2.01641 1.89796 1.89725 1.89655 1.89377 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0.00007 0.00005 0.00004 0.00005 0.00003 -0.00010 -0.00006 -0.00012 -0.00008 -0.00005 -0.00011 -0.00009 -0.00006 -0.00012 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 0.00003 0.00004 2.76331 2.43929 2.61289 1.91139 1.90842 2.63145 1.91457 1.91097 2.89355 2.89377 2.07459 2.07475 2.89361 2.07461 2.07450 2.89475 2.07162 2.07524 2.89372 2.07454 2.07457 2.90435 2.07208 2.07293 2.89334 2.07454 2.07457 2.90330 2.07317 2.07279 2.89424 2.07481 2.07485 2.90038 2.06964 2.06865 2.89175 2.07290 2.07288 2.06340 2.08223 2.06964 2.06962 2.06788 2.06479 2.03626 2.03518 1.98051 2.01359 1.97332 1.96028 1.98003 1.90574 1.90668 1.90678 1.90590 1.85452 1.98082 1.90537 1.90659 1.90559 1.90668 1.85456 1.97451 1.90140 1.90713 1.91652 1.90546 1.85499 1.98045 1.90645 1.90585 1.90656 1.90568 1.85464 1.99493 1.90498 1.89908 1.91860 1.89112 1.84941 1.98059 1.90634 1.90582 1.90634 1.90586 1.85470 2.01641 1.89795 1.89725 1.89657 1.89377 1.85535 1.98147 1.90716 1.90695 1.90496 1.90465 1.85437 1.98262 1.92450 1.89565 1.89707 1.90335 1.85636 1.97208 1.90476 1.90477 1.91153 1.91171 1.85532 1.98293 1.87074 1.95946 1.90173 1.90276 1.83971 1.93753 1.93742 1.94733 1.87791 1.88029 1.88048 2.20944 2.08696 1.98346 -1.39811 2.78328 0.77113 0.01184 3.05999 -2.75304 0.47726 -0.33393 2.89637 2.64171 -0.58176 0.35191 -2.87156 3.13461 1.00474 -1.01640 1.00346 -1.12641 3.13564 -1.01788 3.13543 1.11429 -3.13892 1.00753 -1.01222 -1.00836 3.13809 1.11835 1.01314 -1.12360 3.13984 -3.13506 1.01646 -1.00496 -1.00530 -3.13697 1.12479 1.01600 -1.11567 -3.13709 3.06305 -1.06381 0.94685 -1.09185 1.06448 3.07514 0.93541 3.09174 -1.18079 3.13884 -1.01295 1.00845 -1.01273 1.11866 3.14006 1.00865 3.14004 -1.12174 1.03206 -3.11390 -1.10096 -1.11692 1.02031 3.03325 -3.13054 -0.99331 1.01963 -3.13931 1.01306 -1.00905 1.01249 -1.11833 -3.14043 -1.00894 -3.13976 1.12132 1.02337 -1.11089 -3.13863 -1.11459 3.03434 1.00659 -3.12494 1.02399 -1.00376 3.14093 1.00981 -1.01089 -1.01021 -3.14134 1.12115 1.00939 -1.12174 3.14075 3.05539 -1.14357 0.85581 -1.07843 1.00580 3.00517 0.93852 3.02274 -1.26107 -1.04492 1.04301 3.14073 1.08241 -3.11284 -1.01513 3.11081 -1.08445 1.01327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.000647 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.905524e-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 1.4623 1.2908 1.3827 1.0115 1.0099 1.3926 1.0132 1.0113 1.5312 1.5313 1.0978 1.0979 1.5312 1.0978 1.0978 1.5318 1.0963 1.0982 1.5313 1.0978 1.0978 1.5369 1.0965 1.0969 1.5311 1.0978 1.0978 1.5364 1.0971 1.0969 1.5316 1.0979 1.098 1.5348 1.0952 1.0947 1.5302 1.0969 1.0969 1.0919 1.1019 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 3 118.3033 116.6722 116.6092 113.4737 115.3629 113.0555 112.3043 113.4469 109.191 109.2452 109.251 109.2002 106.2554 113.4943 109.1692 109.2397 109.1816 109.2446 106.2574 113.1328 108.9422 109.2702 109.809 109.1739 106.282 113.4719 109.232 109.1975 109.2382 109.1872 106.2619 114.3003 109.1482 108.8093 109.9281 108.3526 105.9627 113.4804 109.2249 109.1951 109.2252 109.1974 106.2652 115.5319 108.7452 108.7042 108.6646 108.5052 106.3033 113.5304 109.2725 109.2603 109.146 109.1282 106.2464 113.5967 110.2649 108.6108 108.6954 109.0559 106.3602 112.9927 109.135 109.1354 109.5224 109.5326 106.3012 113.6144 107.1845 112.2672 108.9609 109.0218 105.4073 111.0126 111.0066 111.5743 107.5961 107.7319 107.7428 126.5912 119.5745 113.643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -80.1046 159.4716 44.186 0.6727 175.3101 -157.7491 27.3415 -19.1393 165.9512 151.3332 -33.3655 20.1681 -164.5305 179.6013 57.5682 -58.2329 57.4954 -64.5376 179.6612 -58.3185 179.6484 63.8473 -179.8413 57.731 -57.9905 -57.7688 179.8035 64.082 58.0535 -64.3742 179.9043 -179.6267 58.2368 -57.5811 -57.6006 -179.737 64.445 58.2102 -63.9262 -179.7442 175.5109 -60.9397 54.2621 -62.5458 61.0036 176.2054 53.606 177.1555 -67.6427 179.8409 -58.0386 57.7781 -58.0261 64.0944 179.9111 57.7896 179.91 -64.2733 59.1401 -178.4055 -63.073 -63.9886 58.4657 173.7983 -179.3594 -56.905 58.4275 -179.8719 58.0407 -57.8163 58.0079 -64.0796 -179.9366 -57.8103 -179.8978 64.2453 58.6404 -63.6455 -179.8234 -63.8569 173.8573 57.6793 -179.0404 58.6737 -57.5042 179.9609 57.8559 -57.9208 -57.8814 -179.9864 64.2369 57.832 -64.273 179.9503 175.0625 -65.521 49.0356 -61.7874 57.629 172.1856 53.7749 173.1913 -72.2521 -59.8706 59.7592 179.9492 62.0168 -178.3534 -58.1634 178.234 -62.1362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0380740591 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:-1.8044,4.0547,.7229;-4.0312,4.7539,1.1434;-2.2362,5.9593,1.9355;-.1064,-1.5335,-.8278;1.1695,-2.0216,-.1543;-.9885,-.698,.0907;2.0454,-2.8699,-1.0667;-2.263,-.2106,-.5869;3.318,-3.3642,-.3916;-3.2335,.5039,.3518;4.1909,-4.2142,-1.3051;-2.6873,1.7523,1.0393;5.4628,-4.7133,-.6324;-2.2859,2.8604,.0696;6.3275,-5.5565,-1.556;-2.6669,4.8763,1.1993;-.6766,-2.3954,-1.191;.1536,-.9464,-1.7156;.908,-2.6013,.7377;1.7442,-1.1599,.2021;-.4116,.1558,.4601;-1.2532,-1.2898,.9744;2.3099,-2.29,-1.9577;1.4688,-3.7296,-1.425;-2.0015,.4385,-1.4285;-2.7817,-1.069,-1.0255;3.8964,-2.5054,-.0339;3.0537,-3.9439,.4996;-4.1342,.7739,-.2091;-3.5601,-.2034,1.1205;4.4574,-3.6341,-2.1955;3.6124,-5.0721,-1.6649;-1.826,1.4956,1.6627;-3.451,2.1305,1.7242;5.1983,-5.2973,.2544;6.0414,-3.8578,-.2709;-1.4841,2.4902,-.5725;-3.1266,3.0492,-.6173;5.789,-6.4388,-1.9071;6.6367,-4.9897,-2.4363;7.2321,-5.9023,-1.054;-4.576,5.5895,1.2881;-4.4055,4.1571,.4243;-2.8083,6.7886,1.8756;-1.2581,6.1636,1.8088; 0.000000 2.371585 0.000000 2.298806 2.302731 0.000000 6.042805 7.669421 8.265235 0.000000 6.821661 8.639349 8.925346 1.523110 0.000000 4.863497 6.331581 7.019986 1.523089 2.543424 0.000000 8.122454 9.996603 10.261666 2.544332 1.522939 3.906619 0.000000 4.485406 5.546726 6.665684 2.541452 3.905014 1.523518 5.085764 0.000000 9.084151 11.057621 11.099282 3.907559 2.544640 5.088014 1.523065 6.413422 0.000000 3.845620 4.396069 5.767579 3.914201 5.101060 2.559829 6.423543 1.527558 7.644471 0.000000 10.413012 12.410646 12.462348 5.087360 3.906484 6.413920 2.543037 7.628763 1.522754 8.951406 0.000000 2.486109 3.290323 4.325000 4.576405 5.526495 3.128860 6.942559 2.584108 8.018146 1.526340 9.402404 0.000000 11.468511 13.524675 13.408005 6.416056 5.089814 7.633152 3.907062 8.942306 2.545181 10.188895 1.522902 10.536745 0.000000 1.443995 2.790070 3.617691 4.986093 5.985265 3.787557 7.272386 3.140439 8.388214 2.555542 9.689576 1.526199 10.857958 0.000000 12.794428 14.862523 14.769699 7.623080 6.408265 8.935424 5.078771 10.164462 3.901169 11.479647 2.535752 11.892113 1.520462 12.152275 0.000000 1.282893 1.370985 1.378553 7.193741 8.008168 5.926084 9.345809 5.406479 10.308047 4.489714 11.659224 3.128132 12.704588 2.342075 14.047577 0.000000 6.821969 8.234984 9.055913 1.095454 2.150015 2.149718 2.765881 2.766790 4.187484 4.162187 5.197491 5.120633 6.586118 5.639351 7.693132 7.909012 0.000000 5.898365 7.627505 8.168878 1.095577 2.150709 2.151434 2.774882 2.766817 4.196732 4.224881 5.210281 4.789878 6.599279 4.860983 7.706924 7.096115 1.750478 0.000000 7.187503 8.869017 9.198147 2.149536 1.095561 2.763731 2.149865 4.186399 2.768690 5.190737 4.189490 5.654338 5.204197 6.362199 6.585262 8.301051 2.504697 3.053958 0.000000 6.328956 8.319487 8.338581 2.150613 1.095391 2.773721 2.150552 4.193046 2.772819 5.250557 4.193649 5.368436 5.210673 5.693994 6.590020 7.542360 3.054124 2.500603 1.750386 0.000000 4.148563 5.891604 6.259973 2.146056 2.760135 1.094690 4.186046 2.158366 5.198639 2.845435 6.587519 2.839608 7.707770 3.313661 9.061505 5.283538 3.050452 2.503561 3.069213 2.538676 0.000000 5.378778 6.653728 7.378389 2.149975 2.771110 1.095978 4.188529 2.149875 5.202458 2.743457 6.586839 3.363847 7.707586 4.371403 9.059560 6.330088 2.498690 3.054939 2.539106 3.098052 1.750061 0.000000 8.023040 9.972134 10.192013 2.772698 2.150548 4.196482 1.095493 5.207233 2.150086 6.623421 2.768820 7.091914 4.191554 7.194319 5.193511 9.278548 3.085219 2.552232 3.054142 2.502419 4.385731 4.721614 0.000000 8.713394 10.431508 10.903965 2.767873 2.149776 4.186473 1.095426 5.197364 2.149700 6.572010 2.767521 7.307377 4.189007 7.730432 5.192519 9.902144 2.537259 3.092034 2.502994 3.053997 4.710203 4.372516 1.750366 0.000000 4.212355 5.418142 6.469206 2.800111 4.210767 2.150722 5.239643 1.094541 6.620653 2.165992 7.746511 2.878595 9.104394 2.861877 10.263004 5.200149 3.137352 2.577713 4.732681 4.386748 2.484857 3.052963 5.129646 5.423678 0.000000 5.501356 6.338099 7.646121 2.722472 4.156722 2.144564 5.152273 1.094672 6.548032 2.138958 7.654251 3.497501 9.022576 4.109171 10.168454 6.349006 2.493602 3.017776 4.367064 4.690321 3.053691 2.526764 5.318318 5.030415 1.744663 0.000000 8.723924 10.813426 10.636721 4.194955 2.772112 5.210065 2.150753 6.596262 1.095429 7.748584 2.149991 7.913613 2.772469 8.186753 4.187656 9.954224 4.718425 4.389435 3.087890 2.549140 5.087690 5.386378 2.502854 3.054036 6.737672 6.902432 0.000000 9.361044 11.236650 11.319008 4.190352 2.770072 5.200290 2.150255 6.586825 1.095531 7.702884 2.150149 8.105422 2.770739 8.659948 4.188542 10.536157 4.378528 4.722604 2.542306 3.090988 5.368184 5.081294 3.054019 2.502412 6.962632 6.681573 1.750441 0.000000 4.130456 4.204776 5.923735 4.682899 5.995570 3.485912 7.224982 2.147826 8.526025 1.094845 9.766752 2.146956 11.063024 2.801326 12.301880 4.578925 4.792013 4.859395 6.141056 6.201944 3.832495 3.736231 7.346566 7.290644 2.479491 2.427364 8.676116 8.627065 0.000000 4.623030 4.979666 6.355805 4.182477 5.224970 2.813937 6.581515 2.144247 7.719223 1.094481 9.058058 2.143190 10.238398 3.480648 11.557922 5.158243 4.296804 4.731481 5.085354 5.467554 3.237067 2.554088 6.948893 6.648597 3.055959 2.441492 7.888704 7.623644 1.747173 0.000000 10.336609 12.392071 12.405843 5.206924 4.192498 6.595901 2.770544 7.711858 2.150587 9.097386 1.095582 9.514459 2.149080 9.632306 2.757156 11.606343 5.376052 5.096799 4.718980 4.385417 6.717354 6.939400 2.544571 3.087837 7.674114 7.768745 2.502226 3.054483 9.858611 9.329886 0.000000 10.878478 12.761671 12.994669 5.201171 4.189860 6.586589 2.768161 7.701744 2.150501 9.056761 1.095501 9.673226 2.149080 10.036028 2.760173 12.107953 5.077876 5.383988 4.380735 4.720272 6.930985 6.704127 3.085762 2.540626 7.870080 7.570849 3.054246 2.503964 9.813475 9.105352 1.750225 0.000000 2.726355 3.968538 4.490895 4.281874 4.964360 2.825616 6.441650 2.857013 7.368759 2.164034 8.809762 1.093776 9.846006 2.147590 11.250421 3.514420 4.960257 4.614568 5.011464 4.683054 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4.184088 2.152517 5.192212 1.096948 6.593033 2.151056 7.711765 3.516663 9.085530 4.111455 10.242909 6.359492 2.515322 3.049802 4.387259 4.717465 3.061582 2.525876 5.363946 5.069442 1.751336 0.000000 8.736022 10.838383 10.746621 4.218389 2.787315 5.241622 2.158026 6.635630 1.097801 7.795854 2.157850 7.946683 2.788206 8.129983 4.213793 9.997279 4.741425 4.412092 3.102847 2.565081 5.122176 5.416878 2.508535 3.062290 6.769655 6.946897 0.000000 9.395474 11.288160 11.456759 4.212748 2.784842 5.232643 2.157655 6.624970 1.097816 7.758971 2.157505 8.154106 2.786254 8.623947 4.211930 10.605325 4.399236 4.744399 2.556189 3.107510 5.405351 5.114244 3.062481 2.508560 6.990454 6.719993 1.756551 0.000000 4.153447 4.144639 5.924773 4.708378 6.030794 3.503949 7.267968 2.156237 8.577701 1.097077 9.827796 2.154716 11.131747 2.833616 12.380379 4.564848 4.825729 4.874281 6.185089 6.229457 3.836690 3.767011 7.382288 7.339254 2.478664 2.444718 8.722031 8.683114 0.000000 4.654198 4.988379 6.412008 4.223742 5.275501 2.839071 6.644559 2.155557 7.789412 1.096874 9.140130 2.152503 10.326580 3.497132 11.657429 5.188677 4.349160 4.763131 5.144071 5.506301 3.245546 2.592056 7.005059 6.719747 3.064292 2.453906 7.950427 7.697415 1.755656 0.000000 10.341339 12.381284 12.480693 5.242433 4.218056 6.638684 2.788145 7.762228 2.158565 9.156194 1.097946 9.553820 2.157359 9.575895 2.775537 11.622734 5.412986 5.132634 4.742290 4.409623 6.758902 6.982381 2.564346 3.105934 7.711160 7.831471 2.508839 3.062791 9.915855 9.408548 0.000000 10.902756 12.775285 13.095928 5.236016 4.215088 6.629949 2.786229 7.751164 2.158422 9.123023 1.097965 9.725501 2.157143 9.997068 2.774881 12.148300 5.113752 5.418908 4.403062 4.744782 6.974562 6.748864 3.106512 2.559400 7.903640 7.628771 3.062935 2.509380 9.879680 9.194073 1.756570 0.000000 2.768773 4.016283 4.587779 4.326007 5.016356 2.864053 6.500124 2.891464 7.434478 2.173821 8.883828 1.095212 9.926135 2.152369 11.340716 3.576605 5.007795 4.650127 5.070959 4.728411 2.321171 2.967499 6.725463 6.967971 3.314563 3.865443 7.246223 7.468875 3.065575 2.480170 9.053009 9.230906 0.000000 2.714324 2.749239 4.039019 5.617216 6.546314 4.129752 7.995507 3.517112 9.044103 2.152257 10.460957 1.094684 11.570948 2.156622 12.958371 2.902368 6.106284 5.866404 6.590991 6.378869 3.859132 4.206950 8.178334 8.341253 3.860071 4.295944 8.926887 9.073434 2.450894 2.447213 10.604498 10.726671 1.753062 0.000000 11.727019 13.729808 13.735713 6.630266 5.236115 7.755504 4.214180 9.120741 2.785408 10.302679 2.156464 10.662713 1.096930 11.038234 2.160270 12.964790 6.746603 6.983544 5.115676 5.417497 7.873982 7.673693 4.742628 4.402357 9.398202 9.175793 3.106057 2.559490 11.210995 10.255342 3.060653 2.506663 9.950169 11.592019 0.000000 11.207874 13.364794 13.151406 6.635807 5.239012 7.763514 4.215823 9.130657 2.785912 10.332608 2.156463 10.507050 1.096922 10.659082 2.160394 12.474568 6.976434 6.764383 5.410775 5.127248 7.684302 7.880299 4.407093 4.741093 9.237503 9.345376 2.562173 3.104119 11.243409 10.448516 2.506675 3.060504 9.786077 11.479742 1.755552 0.000000 2.067374 3.840157 4.376385 4.185795 5.152676 3.234332 6.342133 2.832699 7.473607 2.848972 8.723791 2.153348 9.916112 1.091906 11.179280 3.216439 4.943834 3.891558 5.691416 4.812657 2.662597 4.043671 6.157434 6.862154 2.329083 3.858892 7.247053 7.852246 3.265846 3.825430 8.593504 9.108054 2.452742 3.050874 10.202579 9.746812 0.000000 2.138571 2.626865 3.988196 5.384571 6.562198 4.294945 7.760180 3.312876 8.993735 2.727459 10.228422 2.161500 11.483935 1.101864 12.726806 2.622711 5.905892 5.141453 7.005566 6.381119 4.016383 4.950938 7.599506 8.125935 2.857919 4.114011 8.866369 9.319102 2.550765 3.735674 10.110247 10.507711 3.056569 2.562634 11.738430 11.384774 1.745181 0.000000 13.248515 15.226420 15.376287 7.791530 6.664528 9.158570 5.270402 10.325955 4.246259 11.683197 2.818229 12.212143 2.177842 12.441347 1.095204 14.514845 7.706192 7.919766 6.781742 7.014285 9.412175 9.242000 5.449088 5.151866 10.449620 10.221200 4.771703 4.432665 12.461281 11.737053 3.135566 2.592476 11.649905 13.210276 2.522721 3.077265 11.519947 12.991717 0.000000 12.787435 14.895122 14.852501 7.795308 6.666064 9.164585 5.270752 10.333806 4.245978 11.708925 2.817274 12.074824 2.177761 12.103107 1.095197 14.075028 7.908459 7.724763 7.007962 6.790483 9.252291 9.414729 5.156479 5.444976 10.303272 10.373674 4.434197 4.769796 12.489699 11.906587 2.592133 3.133346 11.508531 13.110524 3.077142 2.523547 11.114687 12.669967 1.767522 0.000000 13.597464 15.704568 15.599731 8.596758 7.298130 9.857506 6.045035 11.148283 4.739367 12.431563 3.506855 12.768179 2.184157 12.955456 1.094279 14.870127 8.705774 8.720445 7.396199 7.405189 9.932954 9.928981 6.210958 6.206928 11.263930 11.194234 4.896920 4.894957 13.289198 12.496893 3.781473 3.781325 12.097502 13.750698 2.506138 2.505608 12.027776 13.609973 1.768313 1.768430 0.000000 3.227527 1.011460 2.476420 8.636346 9.652647 7.335249 10.981050 6.470882 12.074040 5.319199 13.407986 4.305486 14.545825 3.777730 15.872026 2.047034 9.187000 8.519420 9.929371 9.323655 6.899769 7.701292 10.895660 11.414120 6.269759 7.215407 11.816483 12.293429 4.987106 5.902220 13.341351 13.763971 5.011368 3.686401 14.726550 14.333173 4.765583 3.479973 16.211307 15.851614 16.681246 0.000000 2.627624 1.009896 3.225841 7.145098 8.273562 5.871766 9.572758 4.868511 10.753273 3.756224 12.057924 2.976725 13.266004 2.507586 14.563374 2.045117 7.614373 7.040469 8.565675 8.067699 5.581064 6.281851 9.501198 9.922827 4.671990 5.559659 10.599542 10.976409 3.344336 4.443009 12.004433 12.336727 3.890695 2.542229 13.445503 13.142036 3.518449 1.995969 14.833599 14.556373 15.415636 1.690178 0.000000 3.157758 2.484927 1.013156 9.198737 9.957255 7.968137 11.266308 7.459263 12.169650 6.493949 13.508402 5.140766 14.500585 4.389790 15.844167 2.043133 9.950488 9.026690 10.280146 9.397796 7.260014 8.374470 11.132222 11.883544 7.196936 8.387274 11.719864 12.433001 6.471023 7.104489 13.399783 14.026494 5.471132 4.704119 14.720660 14.125746 5.155190 4.515836 16.323067 15.784371 16.567132 2.210308 3.423788 0.000000 2.459444 3.198723 1.011253 8.309841 8.884729 7.188471 10.147784 6.961412 10.931995 6.234812 12.253302 4.770491 13.164076 3.913275 14.503684 2.016142 9.179502 8.112216 9.251641 8.202696 6.328895 7.644061 9.992064 10.867489 6.674209 7.990545 10.388600 11.230520 6.460927 6.886215 12.127491 12.854937 4.828426 4.625150 13.411515 12.716971 4.413658 4.373864 15.048888 14.428577 15.182570 3.412954 4.003269 1.681311 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:-4.403,1.3508,-.2648;-6.4442,.1158,-.1475;-6.3994,2.3985,.2795;1.0872,-1.1951,-.3611;2.175,-.4048,.3714;-.2658,-1.1779,.356;3.5309,-.4293,-.3397;-1.3476,-1.9737,-.3808;4.6207,.3537,.3979;-2.6862,-2.0654,.3687;5.9775,.3261,-.3111;-3.3599,-.722,.6877;7.0692,1.1062,.4273;-3.6601,.1254,-.5562;8.4198,1.0698,-.2912;-5.6799,1.2668,-.0955;1.4179,-2.2345,-.4851;.9643,-.7887,-1.3736;2.2924,-.8081,1.3858;1.8477,.6363,.4906;-.5894,-.1379,.4804;-.1445,-1.5858,1.3684;3.4154,-.0218,-1.3526;3.8553,-1.4709,-.4626;-1.5042,-1.5343,-1.3731;-.9796,-2.9921,-.5564;4.2976,1.3957,.5196;4.7345,-.0533,1.4111;-3.3806,-2.6746,-.2231;-2.5263,-2.6067,1.3092;5.8655,.7346,-1.324;6.3007,-.716,-.4342;-2.7338,-.136,1.369;-4.2956,-.9183,1.2209;7.1812,.6978,1.4392;6.7468,2.1476,.5495;-2.717,.4224,-1.0193;-4.1687,-.5032,-1.3047;8.7799,.0411,-.3984;8.3419,1.4997,-1.2955;9.1815,1.6343,.2551;-7.4301,.2337,-.3402;-6.0346,-.6784,-.6179;-7.3645,2.4209,-.0282;-5.9125,3.2618,.0789; 1.1958895 0.0941543 0.0889831 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= 513 513 513 513 513 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= 2.99D-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= 513 513 513 513 513 MxSgAt= 45 MxSgA2= 45. 1 -1.71324445e+00 -6.26374020e-01 -6.63717061e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0.008683348 -0.000073370 -0.001181438 -0.008120376 -0.001959553 -0.000191964 0.002751238 0.006877423 0.006760628 -0.000353396 -0.000191994 -0.001143687 0.000210967 0.000239547 0.001054467 0.000731756 0.000721323 0.001430343 -0.000239837 -0.000192377 -0.001060500 -0.001081814 -0.000743735 -0.002451394 0.000247547 0.000214654 0.001113735 -0.003432946 -0.001222345 -0.000011036 -0.000229489 -0.000213343 -0.001149653 -0.000949944 -0.000195270 0.004462885 0.000927112 0.000081121 0.001755996 -0.000018185 -0.006711358 -0.006977519 0.002690643 -0.002054717 -0.001270505 -0.000789501 0.002001095 0.000469142 -0.000816123 -0.001394469 -0.000409301 0.000450715 0.001077958 -0.001176036 -0.000464589 -0.001000953 0.001190602 0.000888162 0.001380104 0.000337221 0.000589861 0.000963725 0.000159638 -0.000515987 -0.000947206 0.001176407 0.000459367 0.001030666 -0.001197344 -0.000894772 -0.001372574 -0.000353369 0.000472877 0.000967601 -0.000800135 -0.000515286 -0.001556320 -0.000644190 0.000861361 0.001390280 0.000330313 -0.000494728 -0.001006206 0.001175343 -0.001367491 0.000809971 -0.000868180 -0.000201635 -0.001206601 0.001323749 0.000515601 0.001030177 -0.001230861 -0.000895314 -0.001431088 -0.000365388 0.001196452 -0.000148684 0.000214014 -0.000648133 0.001257273 0.000465805 -0.000753483 -0.000924361 0.001431031 0.000726262 0.001679241 0.000492083 0.000908101 -0.000109489 -0.000087019 -0.000903580 0.001209206 0.000120096 -0.001490136 -0.001837216 -0.000687057 0.000448493 0.001495636 -0.001885513 0.002086162 -0.000834799 0.001087306 -0.000884834 0.002705943 0.000611145 -0.000699142 -0.002635452 -0.001810970 -0.002455224 0.002441503 0.000126741 0.003369919 0.000389029 -0.000335632 0.008683348 0.001986016 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -677.381592010282 -677.381601252043 -0.000009241761 -677.381601290945 -0.000000038902 -677.381601372756 -0.000000081811 -677.381601378656 -0.000000005900 -677.381601379206 -0.000000000550 -677.381601379311 -0.000000000105 -677.381601379 7 6.740466464959e+02 -3.663089069308e+03 1.266195852678e+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) PT35340.400S Mon Oct 7 15:33:06 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 -0.368360 -0.490953 -0.451976 -0.208194 -0.015707 -0.273441 -0.060663 -0.250303 -0.294813 -0.685722 -0.456365 -0.015523 -0.271336 -0.449534 -0.666268 0.178712 0.148162 0.146159 0.147350 0.146977 0.147661 0.143469 0.146976 0.146801 0.153177 0.142464 0.146973 0.146640 0.147550 0.150070 0.145332 0.145346 0.143835 0.147146 0.141603 0.141530 0.151836 0.131413 0.140966 0.140926 0.144490 0.298386 0.288477 0.273116 0.285612 -0.00000 -14.32063 -14.31434 -14.27033 -10.26672 -10.17927 -10.15433 -10.15393 -10.15186 -10.15160 -10.15143 -10.15142 -10.15127 -10.15118 -10.15099 -10.15029 -10.14835 -0.97525 -0.86904 -0.86161 -0.80663 -0.79455 -0.77387 -0.74576 -0.71372 -0.68144 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2.46114 2.46350 2.47519 2.49884 2.50434 2.51284 2.51998 2.54398 2.54615 2.54926 2.55901 2.56226 2.56599 2.57845 2.58658 2.58950 2.59989 2.60284 2.61434 2.61925 2.62345 2.62823 2.63795 2.64935 2.65637 2.67096 2.67409 2.67651 2.68137 2.69286 2.69633 2.70971 2.72522 2.72701 2.73678 2.74059 2.74621 2.75918 2.76466 2.76889 2.77505 2.77731 2.79511 2.80745 2.81154 2.82188 2.82598 2.85532 2.86238 2.87752 2.88923 2.89657 2.89891 2.92091 2.92742 2.93484 2.94450 2.95997 2.96239 2.96393 2.98155 2.99527 3.01273 3.02278 3.02581 3.03312 3.04892 3.08648 3.10864 3.14206 3.16811 3.22787 3.27223 3.32597 3.37195 3.40539 3.42648 3.46217 3.47155 3.50858 3.56807 3.66929 3.77930 3.78630 3.80326 3.81548 3.82043 3.83023 3.83458 3.85235 3.85681 3.86730 3.87454 3.88339 3.90461 3.97447 3.99531 4.00974 4.06639 4.07255 4.08915 4.11918 4.15944 4.20404 4.25319 4.30593 4.35770 4.38258 4.40963 4.43113 4.69528 4.76656 4.78149 5.09522 5.13062 23.83908 23.86726 23.88563 23.90082 23.90446 23.90486 23.91678 23.92541 23.93032 23.93857 23.95655 23.96098 23.98261 35.54126 35.67077 35.70637 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 -0.369565 -0.493311 -0.455467 -0.210449 -0.034683 -0.281004 -0.076392 -0.244139 -0.286274 -0.675562 -0.451817 -0.025006 -0.268187 -0.452335 -0.667802 0.176858 0.148430 0.146742 0.148182 0.147666 0.148145 0.143950 0.147760 0.147515 0.155376 0.143401 0.147637 0.147255 0.149675 0.150691 0.146004 0.145974 0.147021 0.148743 0.142278 0.142374 0.156533 0.135295 0.141938 0.141851 0.145750 0.297114 0.291994 0.273844 0.285996 -0.00000 -1.61197287e+00 -6.73738732e-01 -8.73540511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0972 -1.7125 -2.2203 4.9648 -60.4262 -104.2010 -109.7491 0.8178 16.3052 -2.1943 31.0325 -12.7422 -18.2903 0.8178 16.3052 -2.1943 -519.6369 20.8203 -2.7867 -35.8548 35.7423 -98.1387 3.5860 -4.5123 -5.0422 6.8839 -11459.5213 -1095.5641 -331.9032 -576.2043 806.2081 -169.1246 -13.1358 21.8285 -11.2480 -2431.1789 -2670.3003 -267.6914 -86.3257 44.0422 28.2122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -677.3816014 6.411E-9 9.986E-6 4.3477026,12.7887521,-17.1364548,-17.1598894,2.8281218,-3.599825 C01 [X(C13H29N3)] -1.5233238 1.0107007 -0.6880568 0.000003585 -0.000009883 0.000004946 -0.000016682 -0.000014469 -0.000009195 0.000000038 -0.000003597 -0.000067841 -0.000002661 -0.000002403 -0.000006746 0.000001597 0.000003704 0.000008703 0.000004614 -0.000002506 0.000010751 -0.000000592 -0.000002409 -0.000009017 -0.000003713 -0.000001268 -0.000008565 0.000003329 0.000003387 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0.000000047 -0.000005825 -0.000003155 -0.000000757 0.000000935 0.000005090 -0.000009587 0.000002375 0.000003364 0.000007079 0.000002625 -0.000001697 0.000000375 0.000003582 -0.000002172 0.000005119 -0.000003714 0.000004592 -0.000001558 0.000000930 -0.000002150 0.000002058 0.000008436 -0.000003182 -0.000014071 0.000015034 -0.000012498 -0.000008854 0.000008684 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:-1.7694,4.0627,.8074;-4.039,4.7725,1.0325;-2.2972,6.0335,1.9106;-.1223,-1.5322,-.8103;1.1541,-2.046,-.1386;-1.0198,-.7198,.1275;2.0477,-2.8666,-1.0728;-2.2963,-.2128,-.5506;3.3197,-3.3878,-.398;-3.2684,.5129,.3931;4.2114,-4.2116,-1.3309;-2.7017,1.7527,1.1018;5.4825,-4.7361,-.6564;-2.2027,2.8373,.1374;6.3638,-5.5583,-1.5991;-2.6712,4.906,1.1839;-.6899,-2.3845,-1.2062;.1481,-.9141,-1.6765;.8824,-2.6586,.7309;1.7253,-1.1939,.2523;-.4472,.1275,.5225;-1.2924,-1.3376,.9935;2.3238,-2.2532,-1.9403;1.4744,-3.7159,-1.4668;-2.0237,.4451,-1.3844;-2.8215,-1.0654,-.9984;3.8943,-2.5388,-.0052;3.0428,-3.9998,.4703;-4.1574,.81,-.1769;-3.614,-.1962,1.1552;4.4905,-3.6001,-2.199;3.6369,-5.0603,-1.725;-1.8785,1.4672,1.7653;-3.4818,2.1758,1.7428;5.2034,-5.3473,.2107;6.057,-3.8883,-.2634;-1.3444,2.4518,-.4167;-2.9789,3.0282,-.621;5.8228,-6.4302,-1.9819;6.6811,-4.961,-2.4606;7.2647,-5.9202,-1.0944;-4.5832,5.625,1.0504;-4.3548,4.1082,.3405;-2.8954,6.8429,1.7944;-1.3174,6.2627,1.8097; Gaussian 16 GINC-HAMILTON18 APULGAR Optimization CONF1002 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:-1.7694,4.0627,.8074;-4.039,4.7725,1.0325;-2.2972,6.0335,1.9106;-.1223,-1.5322,-.8103;1.1541,-2.046,-.1386;-1.0198,-.7198,.1275;2.0477,-2.8666,-1.0728;-2.2963,-.2128,-.5506;3.3197,-3.3878,-.398;-3.2684,.5129,.3931;4.2114,-4.2116,-1.3309;-2.7017,1.7527,1.1018;5.4825,-4.7361,-.6564;-2.2027,2.8373,.1374;6.3638,-5.5583,-1.5991;-2.6712,4.906,1.1839;-.6899,-2.3845,-1.2062;.1481,-.9141,-1.6765;.8824,-2.6586,.7309;1.7253,-1.1939,.2523;-.4472,.1275,.5225;-1.2924,-1.3376,.9935;2.3238,-2.2532,-1.9403;1.4744,-3.7159,-1.4668;-2.0237,.4451,-1.3844;-2.8215,-1.0654,-.9984;3.8943,-2.5388,-.0052;3.0428,-3.9998,.4703;-4.1574,.81,-.1769;-3.614,-.1962,1.1552;4.4905,-3.6001,-2.199;3.6369,-5.0603,-1.725;-1.8785,1.4672,1.7653;-3.4818,2.1758,1.7428;5.2034,-5.3473,.2107;6.057,-3.8883,-.2634;-1.3444,2.4518,-.4167;-2.9789,3.0282,-.621;5.8228,-6.4302,-1.9819;6.6811,-4.961,-2.4606;7.2647,-5.9202,-1.0944;-4.5832,5.625,1.0504;-4.3548,4.1082,.3405;-2.8954,6.8429,1.7944;-1.3174,6.2627,1.8097; Optimization CONF1002 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 1.4623 1.2908 1.3827 1.0115 1.0099 1.3926 1.0132 1.0113 1.5312 1.5313 1.0978 1.0979 1.5312 1.0978 1.0978 1.5318 1.0963 1.0982 1.5313 1.0978 1.0978 1.5369 1.0965 1.0969 1.5311 1.0978 1.0978 1.5364 1.0971 1.0969 1.5316 1.0979 1.098 1.5348 1.0952 1.0947 1.5302 1.0969 1.0969 1.0919 1.1019 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 3 118.3033 116.6722 116.6092 113.4737 115.3629 113.0555 112.3043 113.4469 109.191 109.2452 109.251 109.2002 106.2554 113.4943 109.1692 109.2397 109.1816 109.2446 106.2574 113.1328 108.9422 109.2702 109.809 109.1739 106.282 113.4719 109.232 109.1975 109.2382 109.1872 106.2619 114.3003 109.1482 108.8093 109.9281 108.3526 105.9627 113.4804 109.2249 109.1951 109.2252 109.1974 106.2652 115.5319 108.7452 108.7042 108.6646 108.5052 106.3033 113.5304 109.2725 109.2603 109.146 109.1282 106.2464 113.5967 110.2649 108.6108 108.6954 109.0559 106.3602 112.9927 109.135 109.1354 109.5224 109.5326 106.3012 113.6144 107.1845 112.2672 108.9609 109.0218 105.4073 111.0126 111.0066 111.5743 107.5961 107.7319 107.7428 126.5912 119.5745 113.643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -80.1046 159.4716 44.186 0.6727 175.3101 -157.7491 27.3415 -19.1393 165.9512 151.3332 -33.3655 20.1681 -164.5305 179.6013 57.5682 -58.2329 57.4954 -64.5376 179.6612 -58.3185 179.6484 63.8473 -179.8413 57.731 -57.9905 -57.7688 179.8035 64.082 58.0535 -64.3742 179.9043 -179.6267 58.2368 -57.5811 -57.6006 -179.737 64.445 58.2102 -63.9262 -179.7442 175.5109 -60.9397 54.2621 -62.5458 61.0036 176.2054 53.606 177.1555 -67.6427 179.8409 -58.0386 57.7781 -58.0261 64.0944 179.9111 57.7896 179.91 -64.2733 59.1401 -178.4055 -63.073 -63.9886 58.4657 173.7983 -179.3594 -56.905 58.4275 -179.8719 58.0407 -57.8163 58.0079 -64.0796 -179.9366 -57.8103 -179.8978 64.2453 58.6404 -63.6455 -179.8234 -63.8569 173.8573 57.6793 -179.0404 58.6737 -57.5042 179.9609 57.8559 -57.9208 -57.8814 -179.9864 64.2369 57.832 -64.273 179.9503 175.0625 -65.521 49.0356 -61.7874 57.629 172.1856 53.7749 173.1913 -72.2521 -59.8706 59.7592 179.9492 62.0168 -178.3534 -58.1634 178.234 -62.1362 58.0538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00165 0.00196 0.00219 0.00243 0.00266 0.00292 0.00307 0.00319 0.00372 0.00399 0.00487 0.00514 0.01016 0.01155 0.01301 0.01863 0.03220 0.03290 0.03344 0.03475 0.03594 0.03671 0.03718 0.03757 0.03766 0.03769 0.03792 0.03806 0.03837 0.03872 0.03903 0.03923 0.03950 0.03975 0.03999 0.04201 0.04478 0.04514 0.04532 0.04952 0.05074 0.06251 0.06858 0.06959 0.07055 0.07111 0.07212 0.07272 0.07277 0.07321 0.07322 0.07472 0.09246 0.09653 0.10046 0.10233 0.10678 0.11266 0.11917 0.11936 0.12320 0.12401 0.12852 0.13017 0.13521 0.13554 0.13894 0.14418 0.14834 0.15648 0.16009 0.16125 0.16993 0.17851 0.18860 0.19628 0.20510 0.21573 0.21699 0.22419 0.22910 0.23096 0.23702 0.25914 0.26807 0.27307 0.27436 0.27655 0.28004 0.28475 0.28994 0.29610 0.29841 0.30896 0.31390 0.31675 0.31689 0.31694 0.31762 0.31851 0.31877 0.31942 0.31966 0.32000 0.32332 0.32345 0.32510 0.32534 0.32639 0.32701 0.32723 0.32811 0.32937 0.33008 0.33224 0.33392 0.33429 0.33698 0.33803 0.34038 0.34607 0.38925 0.43174 0.45708 0.46330 0.46559 0.46659 0.51903 0.71906 Angle between quadratic step and forces= 63.21 degrees. 1 2 0.00043928 0.00000020 0.00000018 0.00000006 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 2.76333 2.43926 2.61285 1.91138 1.90843 2.63155 1.91459 1.91099 2.89354 2.89376 2.07459 2.07475 2.89360 2.07461 2.07450 2.89473 2.07162 2.07524 2.89372 2.07454 2.07457 2.90434 2.07209 2.07293 2.89333 2.07454 2.07457 2.90330 2.07317 2.07279 2.89423 2.07482 2.07485 2.90035 2.06965 2.06865 2.89174 2.07290 2.07288 2.06340 2.08222 2.06964 2.06962 2.06789 2.06478 2.03631 2.03521 1.98049 2.01346 1.97319 1.96008 1.98002 1.90574 1.90669 1.90679 1.90590 1.85451 1.98085 1.90536 1.90659 1.90558 1.90668 1.85454 1.97454 1.90140 1.90713 1.91653 1.90544 1.85497 1.98046 1.90646 1.90586 1.90657 1.90568 1.85462 1.99492 1.90500 1.89908 1.91861 1.89111 1.84940 1.98061 1.90633 1.90581 1.90634 1.90585 1.85468 2.01641 1.89796 1.89725 1.89655 1.89377 1.85534 1.98148 1.90716 1.90695 1.90496 1.90465 1.85435 1.98264 1.92448 1.89562 1.89709 1.90338 1.85634 1.97209 1.90477 1.90477 1.91153 1.91171 1.85531 1.98295 1.87072 1.95943 1.90173 1.90279 1.83970 1.93754 1.93743 1.94734 1.87791 1.88028 1.88047 2.20943 2.08697 1.98344 -1.39809 2.78330 0.77119 0.01174 3.05974 -2.75324 0.47720 -0.33404 2.89640 2.64126 -0.58234 0.35200 -2.87160 3.13463 1.00476 -1.01636 1.00348 -1.12639 3.13568 -1.01785 3.13546 1.11435 -3.13882 1.00760 -1.01213 -1.00826 3.13816 1.11844 1.01322 -1.12354 3.13992 -3.13508 1.01642 -1.00498 -1.00532 -3.13700 1.12478 1.01596 -1.11572 -3.13713 3.06324 -1.06360 0.94705 -1.09163 1.06471 3.07536 0.93560 3.09195 -1.18059 3.13882 -1.01297 1.00842 -1.01275 1.11866 3.14004 1.00862 3.14002 -1.12178 1.03219 -3.11376 -1.10083 -1.11681 1.02042 3.03335 -3.13041 -0.99318 1.01975 -3.13936 1.01300 -1.00908 1.01243 -1.11840 -3.14049 -1.00898 -3.13981 1.12129 1.02347 -1.11082 -3.13851 -1.11451 3.03438 1.00669 -3.12485 1.02405 -1.00364 3.14091 1.00978 -1.01091 -1.01022 -3.14136 1.12114 1.00936 -1.12178 3.14072 3.05542 -1.14356 0.85583 -1.07839 1.00582 3.00521 0.93855 3.02276 -1.26104 -1.04494 1.04299 3.14071 1.08240 -3.11285 -1.01514 3.11077 -1.08448 1.01323 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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-0.00016 0.00006 0.00008 0.00005 0.00006 0.00007 0.00004 0.00008 0.00009 0.00006 -0.00033 -0.00036 -0.00033 -0.00034 -0.00037 -0.00034 -0.00033 -0.00036 -0.00033 0.00004 0.00003 0.00005 0.00002 0.00001 0.00003 0.00006 0.00004 0.00007 -0.00014 -0.00013 -0.00011 -0.00011 -0.00011 -0.00009 -0.00016 -0.00015 -0.00013 0.00010 0.00012 0.00009 0.00011 0.00013 0.00010 0.00009 0.00011 0.00008 -0.00002 0.00000 -0.00006 -0.00003 -0.00001 -0.00008 -0.00007 -0.00005 -0.00012 0.00004 0.00005 0.00002 0.00002 0.00003 0.00001 0.00005 0.00006 0.00004 -0.00009 -0.00010 -0.00011 -0.00012 -0.00013 -0.00014 -0.00011 -0.00012 -0.00013 0.00005 0.00004 0.00005 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006 0.00001 0.00006 0.00007 -0.00000 -0.00001 -0.00028 -0.00008 -0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00002 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-0.00017 -0.00018 -0.00016 -0.00019 -0.00015 -0.00013 -0.00016 0.00006 0.00008 0.00005 0.00006 0.00007 0.00004 0.00008 0.00009 0.00006 -0.00033 -0.00036 -0.00033 -0.00034 -0.00037 -0.00034 -0.00033 -0.00036 -0.00033 0.00004 0.00003 0.00005 0.00002 0.00001 0.00003 0.00006 0.00004 0.00007 -0.00014 -0.00013 -0.00011 -0.00011 -0.00011 -0.00009 -0.00016 -0.00015 -0.00013 0.00010 0.00012 0.00009 0.00011 0.00013 0.00010 0.00009 0.00011 0.00008 -0.00002 0.00000 -0.00006 -0.00003 -0.00001 -0.00008 -0.00007 -0.00005 -0.00012 0.00004 0.00005 0.00002 0.00002 0.00003 0.00001 0.00005 0.00006 0.00004 -0.00009 -0.00010 -0.00011 -0.00012 -0.00013 -0.00014 -0.00011 -0.00012 -0.00013 0.00005 0.00004 0.00005 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006 2.76334 2.43931 2.61292 1.91138 1.90841 2.63127 1.91451 1.91092 2.89355 2.89377 2.07457 2.07473 2.89362 2.07460 2.07448 2.89476 2.07161 2.07522 2.89373 2.07452 2.07455 2.90435 2.07207 2.07292 2.89334 2.07452 2.07455 2.90330 2.07316 2.07278 2.89424 2.07480 2.07483 2.90040 2.06963 2.06864 2.89176 2.07288 2.07286 2.06340 2.08220 2.06962 2.06960 2.06787 2.06482 2.03619 2.03517 1.98044 2.01391 1.97361 1.96059 1.98001 1.90574 1.90668 1.90678 1.90590 1.85454 1.98085 1.90536 1.90659 1.90557 1.90667 1.85457 1.97455 1.90140 1.90712 1.91651 1.90544 1.85500 1.98045 1.90645 1.90585 1.90656 1.90567 1.85465 1.99490 1.90499 1.89906 1.91860 1.89113 1.84943 1.98061 1.90633 1.90581 1.90633 1.90585 1.85471 2.01636 1.89799 1.89722 1.89657 1.89380 1.85536 1.98147 1.90716 1.90695 1.90495 1.90464 1.85438 1.98263 1.92447 1.89567 1.89709 1.90332 1.85637 1.97209 1.90476 1.90477 1.91153 1.91170 1.85533 1.98295 1.87071 1.95946 1.90172 1.90277 1.83971 1.93752 1.93741 1.94734 1.87792 1.88029 1.88048 2.20940 2.08697 1.98348 -1.39786 2.78354 0.77141 0.01202 3.06015 -2.75285 0.47747 -0.33397 2.89635 2.64270 -0.58078 0.35182 -2.87167 3.13451 1.00464 -1.01649 1.00339 -1.12648 3.13557 -1.01798 3.13534 1.11420 -3.13899 1.00745 -1.01229 -1.00844 3.13800 1.11825 1.01307 -1.12367 3.13977 -3.13502 1.01650 -1.00493 -1.00526 -3.13693 1.12482 1.01603 -1.11563 -3.13707 3.06291 -1.06396 0.94672 -1.09197 1.06434 3.07502 0.93528 3.09159 -1.18091 3.13886 -1.01294 1.00847 -1.01272 1.11867 3.14007 1.00868 3.14007 -1.12171 1.03205 -3.11390 -1.10094 -1.11692 1.02031 3.03327 -3.13057 -0.99333 1.01962 -3.13925 1.01312 -1.00900 1.01254 -1.11827 -3.14039 -1.00889 -3.13970 1.12137 1.02345 -1.11082 -3.13858 -1.11455 3.03437 1.00662 -3.12492 1.02400 -1.00375 3.14095 1.00983 -1.01088 -1.01020 -3.14132 1.12115 1.00941 -1.12171 3.14076 3.05533 -1.14366 0.85572 -1.07851 1.00568 3.00507 0.93844 3.02263 -1.26117 -1.04489 1.04303 3.14075 1.08243 -3.11283 -1.01511 3.11083 -1.08442 1.01329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.002356 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.854368e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 542 A 526 A 526 808 542 64 64 1045.4980040629 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 -0.0380806797 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.388659 0.000000 2.319420 2.322779 0.000000 6.052516 7.647625 8.329086 0.000000 6.837966 8.650570 9.021573 1.531197 0.000000 4.888431 6.332523 7.100621 1.531313 2.560357 0.000000 8.131486 9.991856 10.343657 2.560979 1.531227 3.931788 0.000000 4.516818 5.513314 6.713714 2.556266 3.928864 1.531826 5.117223 0.000000 9.102825 11.080958 11.208906 3.931999 2.560728 5.121050 1.531289 6.453160 0.000000 3.875484 4.375737 5.807152 3.940575 5.137026 2.578029 6.467650 1.536908 7.696979 0.000000 10.431078 12.424605 12.563141 5.121697 3.931755 6.456413 2.560734 7.677905 1.531085 9.013354 0.000000 2.508378 3.303451 4.375303 4.593462 5.553003 3.145060 6.973071 2.599606 8.057970 1.536361 9.448940 0.000000 11.495677 13.561880 13.531299 6.457733 5.122416 7.682707 3.932674 8.998932 2.561693 10.258171 1.531561 10.591300 0.000000 1.462291 2.813965 3.656378 4.931406 5.932195 3.748689 7.215629 3.128127 8.338769 2.569788 9.642844 1.534797 10.818869 0.000000 12.825905 14.895306 14.889611 7.674749 6.450602 8.994977 5.113803 10.230918 3.926893 11.558857 2.553086 11.955285 1.530241 12.119675 0.000000 1.290799 1.382663 1.392555 7.205873 8.044401 5.957636 9.368823 5.417695 10.352790 4.503491 11.697287 3.154563 12.760829 2.365240 14.102419 0.000000 6.840038 8.212864 9.119241 1.097826 2.157528 2.158400 2.782940 2.779674 4.211483 4.195355 5.232308 5.146879 6.628018 5.600076 7.744847 7.923996 0.000000 5.883486 7.563638 8.192461 1.097911 2.158288 2.157810 2.790178 2.781126 4.220445 4.241672 5.244366 4.790845 6.641027 4.784309 7.759453 7.071387 1.756535 0.000000 7.225921 8.918158 9.330296 2.157257 1.097838 2.782331 2.157443 4.210558 2.783254 5.234659 4.212522 5.695872 5.234579 6.330519 6.624429 8.370011 2.509951 3.062354 0.000000 6.336618 8.332734 8.435968 2.158120 1.097780 2.788546 2.158210 4.216729 2.788925 5.279190 4.218303 5.385394 5.242985 5.629652 6.632594 7.576673 3.062377 2.507163 1.756462 0.000000 4.161143 5.893849 6.342730 2.153268 2.779455 1.096256 4.211223 2.164817 5.233943 2.850259 6.630705 2.838917 7.759209 3.251629 9.122486 5.312047 3.058968 2.504962 3.094158 2.557161 0.000000 5.424529 6.699206 7.495607 2.158902 2.787329 1.098169 4.214739 2.158114 5.235572 2.772959 6.629887 3.398196 7.756987 4.357948 9.118889 6.396905 2.509537 3.063244 2.558116 3.110806 1.755792 0.000000 8.012155 9.933956 10.239745 2.789303 2.158061 4.219786 1.097799 5.238294 2.158195 6.660932 2.787492 7.110343 4.217905 7.121721 5.230875 9.271725 3.104594 2.568302 3.062273 2.507539 4.405860 4.745816 0.000000 8.729317 10.425821 10.985575 2.783706 2.157629 4.211792 1.097814 5.227755 2.157551 6.620850 2.784876 7.344582 4.214534 7.683685 5.226715 9.927230 2.554366 3.106927 2.509626 3.062494 4.735145 4.400530 1.756510 0.000000 4.237388 5.350632 6.493221 2.802575 4.225627 2.156547 5.257446 1.096500 6.649458 2.170987 7.782318 2.889734 9.149690 2.840825 10.316824 5.187975 3.133260 2.578665 4.748997 4.406790 2.494414 3.060605 5.146859 5.436669 0.000000 5.537627 6.299865 7.689732 2.745683 4.184088 2.152517 5.192212 1.096948 6.593033 2.151056 7.711765 3.516663 9.085530 4.111455 10.242909 6.359492 2.515322 3.049802 4.387259 4.717465 3.061582 2.525876 5.363946 5.069442 1.751336 0.000000 8.736022 10.838383 10.746621 4.218389 2.787315 5.241622 2.158026 6.635630 1.097801 7.795854 2.157850 7.946683 2.788206 8.129983 4.213793 9.997279 4.741425 4.412092 3.102847 2.565081 5.122176 5.416878 2.508535 3.062290 6.769655 6.946897 0.000000 9.395474 11.288160 11.456759 4.212748 2.784842 5.232643 2.157655 6.624970 1.097816 7.758971 2.157505 8.154106 2.786254 8.623947 4.211930 10.605325 4.399236 4.744399 2.556189 3.107510 5.405351 5.114244 3.062481 2.508560 6.990454 6.719993 1.756551 0.000000 4.153447 4.144639 5.924773 4.708378 6.030794 3.503949 7.267968 2.156237 8.577701 1.097077 9.827796 2.154716 11.131747 2.833616 12.380379 4.564848 4.825729 4.874281 6.185089 6.229457 3.836690 3.767011 7.382288 7.339254 2.478664 2.444718 8.722031 8.683114 0.000000 4.654198 4.988379 6.412008 4.223742 5.275501 2.839071 6.644559 2.155557 7.789412 1.096874 9.140130 2.152503 10.326580 3.497132 11.657429 5.188677 4.349160 4.763131 5.144071 5.506301 3.245546 2.592056 7.005059 6.719747 3.064292 2.453906 7.950427 7.697415 1.755656 0.000000 10.341339 12.381284 12.480693 5.242433 4.218056 6.638684 2.788145 7.762228 2.158565 9.156194 1.097946 9.553820 2.157359 9.575895 2.775537 11.622734 5.412986 5.132634 4.742290 4.409623 6.758902 6.982381 2.564346 3.105934 7.711160 7.831471 2.508839 3.062791 9.915855 9.408548 0.000000 10.902756 12.775285 13.095928 5.236016 4.215088 6.629949 2.786229 7.751164 2.158422 9.123023 1.097965 9.725501 2.157143 9.997068 2.774881 12.148300 5.113752 5.418908 4.403062 4.744782 6.974562 6.748864 3.106512 2.559400 7.903640 7.628771 3.062935 2.509380 9.879680 9.194073 1.756570 0.000000 2.768773 4.016283 4.587779 4.326007 5.016356 2.864053 6.500124 2.891464 7.434478 2.173821 8.883828 1.095212 9.926135 2.152369 11.340716 3.576605 5.007795 4.650127 5.070959 4.728411 2.321171 2.967499 6.725463 6.967971 3.314563 3.865443 7.246223 7.468875 3.065575 2.480170 9.053009 9.230906 0.000000 2.714324 2.749239 4.039019 5.617216 6.546314 4.129752 7.995507 3.517112 9.044103 2.152257 10.460957 1.094684 11.570948 2.156622 12.958371 2.902368 6.106284 5.866404 6.590991 6.378869 3.859132 4.206950 8.178334 8.341253 3.860071 4.295944 8.926887 9.073434 2.450894 2.447213 10.604498 10.726671 1.753062 0.000000 11.727019 13.729808 13.735713 6.630266 5.236115 7.755504 4.214180 9.120741 2.785408 10.302679 2.156464 10.662713 1.096930 11.038234 2.160270 12.964790 6.746603 6.983544 5.115676 5.417497 7.873982 7.673693 4.742628 4.402357 9.398202 9.175793 3.106057 2.559490 11.210995 10.255342 3.060653 2.506663 9.950169 11.592019 0.000000 11.207874 13.364794 13.151406 6.635807 5.239012 7.763514 4.215823 9.130657 2.785912 10.332608 2.156463 10.507050 1.096922 10.659082 2.160394 12.474568 6.976434 6.764383 5.410775 5.127248 7.684302 7.880299 4.407093 4.741093 9.237503 9.345376 2.562173 3.104119 11.243409 10.448516 2.506675 3.060504 9.786077 11.479742 1.755552 0.000000 2.067374 3.840157 4.376385 4.185795 5.152676 3.234332 6.342133 2.832699 7.473607 2.848972 8.723791 2.153348 9.916112 1.091906 11.179280 3.216439 4.943834 3.891558 5.691416 4.812657 2.662597 4.043671 6.157434 6.862154 2.329083 3.858892 7.247053 7.852246 3.265846 3.825430 8.593504 9.108054 2.452742 3.050874 10.202579 9.746812 0.000000 2.138571 2.626865 3.988196 5.384571 6.562198 4.294945 7.760180 3.312876 8.993735 2.727459 10.228422 2.161500 11.483935 1.101864 12.726806 2.622711 5.905892 5.141453 7.005566 6.381119 4.016383 4.950938 7.599506 8.125935 2.857919 4.114011 8.866369 9.319102 2.550765 3.735674 10.110247 10.507711 3.056569 2.562634 11.738430 11.384774 1.745181 0.000000 13.248515 15.226420 15.376287 7.791530 6.664528 9.158570 5.270402 10.325955 4.246259 11.683197 2.818229 12.212143 2.177842 12.441347 1.095204 14.514845 7.706192 7.919766 6.781742 7.014285 9.412175 9.242000 5.449088 5.151866 10.449620 10.221200 4.771703 4.432665 12.461281 11.737053 3.135566 2.592476 11.649905 13.210276 2.522721 3.077265 11.519947 12.991717 0.000000 12.787435 14.895122 14.852501 7.795308 6.666064 9.164585 5.270752 10.333806 4.245978 11.708925 2.817274 12.074824 2.177761 12.103107 1.095197 14.075028 7.908459 7.724763 7.007962 6.790483 9.252291 9.414729 5.156479 5.444976 10.303272 10.373674 4.434197 4.769796 12.489699 11.906587 2.592133 3.133346 11.508531 13.110524 3.077142 2.523547 11.114687 12.669967 1.767522 0.000000 13.597464 15.704568 15.599731 8.596758 7.298130 9.857506 6.045035 11.148283 4.739367 12.431563 3.506855 12.768179 2.184157 12.955456 1.094279 14.870127 8.705774 8.720445 7.396199 7.405189 9.932954 9.928981 6.210958 6.206928 11.263930 11.194234 4.896920 4.894957 13.289198 12.496893 3.781473 3.781325 12.097502 13.750698 2.506138 2.505608 12.027776 13.609973 1.768313 1.768430 0.000000 3.227527 1.011460 2.476420 8.636346 9.652647 7.335249 10.981050 6.470882 12.074040 5.319199 13.407986 4.305486 14.545825 3.777730 15.872026 2.047034 9.187000 8.519420 9.929371 9.323655 6.899769 7.701292 10.895660 11.414120 6.269759 7.215407 11.816483 12.293429 4.987106 5.902220 13.341351 13.763971 5.011368 3.686401 14.726550 14.333173 4.765583 3.479973 16.211307 15.851614 16.681246 0.000000 2.627624 1.009896 3.225841 7.145098 8.273562 5.871766 9.572758 4.868511 10.753273 3.756224 12.057924 2.976725 13.266004 2.507586 14.563374 2.045117 7.614373 7.040469 8.565675 8.067699 5.581064 6.281851 9.501198 9.922827 4.671990 5.559659 10.599542 10.976409 3.344336 4.443009 12.004433 12.336727 3.890695 2.542229 13.445503 13.142036 3.518449 1.995969 14.833599 14.556373 15.415636 1.690178 0.000000 3.157758 2.484927 1.013156 9.198737 9.957255 7.968137 11.266308 7.459263 12.169650 6.493949 13.508402 5.140766 14.500585 4.389790 15.844167 2.043133 9.950488 9.026690 10.280146 9.397796 7.260014 8.374470 11.132222 11.883544 7.196936 8.387274 11.719864 12.433001 6.471023 7.104489 13.399783 14.026494 5.471132 4.704119 14.720660 14.125746 5.155190 4.515836 16.323067 15.784371 16.567132 2.210308 3.423788 0.000000 2.459444 3.198723 1.011253 8.309841 8.884729 7.188471 10.147784 6.961412 10.931995 6.234812 12.253302 4.770491 13.164076 3.913275 14.503684 2.016142 9.179502 8.112216 9.251641 8.202696 6.328895 7.644061 9.992064 10.867489 6.674209 7.990545 10.388600 11.230520 6.460927 6.886215 12.127491 12.854937 4.828426 4.625150 13.411515 12.716971 4.413658 4.373864 15.048888 14.428577 15.182570 3.412954 4.003269 1.681311 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:-4.403,1.3508,-.2648;-6.4442,.1158,-.1475;-6.3994,2.3985,.2795;1.0872,-1.1951,-.3611;2.175,-.4048,.3714;-.2658,-1.1779,.356;3.5309,-.4293,-.3397;-1.3476,-1.9737,-.3808;4.6207,.3537,.3979;-2.6862,-2.0654,.3687;5.9775,.3261,-.3111;-3.3599,-.722,.6877;7.0692,1.1062,.4273;-3.6601,.1254,-.5562;8.4198,1.0698,-.2912;-5.6799,1.2668,-.0955;1.4179,-2.2345,-.4851;.9643,-.7887,-1.3736;2.2924,-.8081,1.3858;1.8477,.6363,.4906;-.5894,-.1379,.4804;-.1445,-1.5858,1.3684;3.4154,-.0218,-1.3526;3.8553,-1.4709,-.4626;-1.5042,-1.5343,-1.3731;-.9796,-2.9921,-.5564;4.2976,1.3957,.5196;4.7345,-.0533,1.4111;-3.3806,-2.6746,-.2231;-2.5263,-2.6067,1.3092;5.8655,.7346,-1.324;6.3007,-.716,-.4342;-2.7338,-.136,1.369;-4.2956,-.9183,1.2209;7.1812,.6978,1.4392;6.7468,2.1476,.5495;-2.717,.4224,-1.0193;-4.1687,-.5032,-1.3047;8.7799,.0411,-.3984;8.3419,1.4997,-1.2955;9.1815,1.6343,.2551;-7.4301,.2337,-.3402;-6.0346,-.6784,-.6179;-7.3645,2.4209,-.0282;-5.9125,3.2618,.0789; 1.1958895 0.0941543 0.0889831 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= 2.99D-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= 513 513 513 513 513 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.381601379281 -677.381601379 1 6.740466495370e+02 -3.663089064251e+03 1.266195844579e+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. 14083 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= 690000000 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= 1.38D+02 3.30D+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= 1.28D+01 6.62D-01. 135 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 8.12D-02 3.34D-02. 135 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.46D-04 2.49D-03. 135 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 4.23D-07 6.75D-05. 78 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 5.10D-10 2.41D-06. 8 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 6.49D-13 1.03D-07. 3 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 7.34D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 764 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.126 -2.982 253.380 -6.375 7.104 238.068 265.750 -2.117 246.379 -6.053 5.142 233.556 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43340.100S Mon Oct 7 18:35:53 2024 -14.32063 -14.31434 -14.27033 -10.26672 -10.17927 -10.15433 -10.15393 -10.15186 -10.15160 -10.15143 -10.15142 -10.15127 -10.15118 -10.15099 -10.15029 -10.14835 -0.97525 -0.86904 -0.86161 -0.80663 -0.79455 -0.77387 -0.74576 -0.71372 -0.68144 -0.64810 -0.61770 -0.58924 -0.58052 -0.56857 -0.56509 -0.54834 -0.52831 -0.52077 -0.47824 -0.46587 -0.46230 -0.45005 -0.44777 -0.43405 -0.42615 -0.41809 -0.41256 -0.40216 -0.39913 -0.38310 -0.38117 -0.37399 -0.36720 -0.35204 -0.34526 -0.34183 -0.32935 -0.32719 -0.31927 -0.31692 -0.31642 -0.31245 -0.31171 -0.30874 -0.28810 -0.27508 -0.25297 -0.22595 0.00381 0.01539 0.01793 0.01968 0.02281 0.02942 0.03099 0.03553 0.03945 0.04122 0.04936 0.05266 0.05762 0.06058 0.06276 0.06746 0.06912 0.07242 0.07472 0.07993 0.08314 0.08438 0.08995 0.09308 0.09891 0.10108 0.10417 0.10580 0.11573 0.11784 0.11937 0.12165 0.12758 0.13398 0.13560 0.14048 0.14361 0.14795 0.14993 0.15599 0.16195 0.16262 0.16904 0.17025 0.17211 0.17414 0.18040 0.18137 0.18298 0.19269 0.19446 0.19625 0.19939 0.20126 0.20254 0.20367 0.20844 0.20992 0.21388 0.21650 0.21762 0.22285 0.22459 0.22629 0.22990 0.23168 0.23368 0.24033 0.24075 0.24383 0.24632 0.24921 0.25273 0.25453 0.25678 0.25682 0.25976 0.26332 0.26843 0.27437 0.28037 0.28413 0.28585 0.28927 0.29192 0.29340 0.29887 0.29996 0.30308 0.30908 0.31256 0.31340 0.31741 0.32534 0.33279 0.33557 0.33803 0.34352 0.34799 0.35885 0.36394 0.36814 0.37328 0.37609 0.38586 0.40412 0.40838 0.41192 0.41401 0.42649 0.42760 0.43604 0.43964 0.45120 0.46545 0.48227 0.49493 0.49868 0.50191 0.50934 0.52481 0.52563 0.53693 0.54333 0.55281 0.55503 0.56696 0.56768 0.58388 0.58807 0.59640 0.60278 0.61150 0.62600 0.62772 0.63191 0.63411 0.64189 0.64870 0.64997 0.65684 0.65876 0.65989 0.66537 0.67231 0.67592 0.67675 0.67837 0.68234 0.68635 0.69011 0.69327 0.69746 0.70207 0.70615 0.71431 0.71835 0.72188 0.72908 0.73059 0.74231 0.74784 0.74885 0.75299 0.76542 0.77003 0.77778 0.78296 0.78391 0.79196 0.79251 0.79993 0.80649 0.81273 0.81975 0.82402 0.82958 0.84010 0.85178 0.86401 0.87768 0.88689 0.89604 0.90465 0.90729 0.92874 0.94044 0.95713 0.97227 0.98029 0.99610 1.00600 1.00986 1.01496 1.03070 1.03901 1.04642 1.06089 1.09209 1.09437 1.11451 1.12391 1.13625 1.16741 1.18006 1.18909 1.21924 1.22600 1.24342 1.25179 1.25854 1.26388 1.26878 1.27658 1.27973 1.28335 1.29004 1.29373 1.31063 1.33504 1.34726 1.37204 1.42403 1.44191 1.46464 1.47035 1.47411 1.49307 1.50059 1.52480 1.52941 1.53802 1.54526 1.55935 1.56088 1.57151 1.57772 1.58246 1.58953 1.59782 1.59977 1.60429 1.61117 1.61564 1.62106 1.62391 1.62591 1.63546 1.63833 1.65025 1.65207 1.66135 1.67051 1.67338 1.67898 1.68446 1.68752 1.69684 1.70447 1.71066 1.72070 1.72736 1.73242 1.74168 1.74409 1.75191 1.75253 1.75602 1.75987 1.76638 1.77662 1.78112 1.78422 1.79800 1.79982 1.82507 1.83421 1.84523 1.85164 1.85620 1.86183 1.87214 1.88207 1.89587 1.90058 1.91776 1.92671 1.93157 1.95009 1.97214 1.99097 2.00099 2.00833 2.03090 2.04497 2.05022 2.06177 2.07923 2.08400 2.10901 2.12557 2.13344 2.14023 2.14987 2.15795 2.17474 2.19350 2.19999 2.21239 2.21870 2.24480 2.24980 2.25555 2.26786 2.28345 2.30532 2.31326 2.32341 2.32548 2.34012 2.34775 2.35159 2.37075 2.38394 2.38971 2.39550 2.39871 2.41071 2.42582 2.43410 2.45028 2.46114 2.46350 2.47519 2.49884 2.50434 2.51284 2.51998 2.54398 2.54615 2.54926 2.55901 2.56226 2.56599 2.57845 2.58658 2.58950 2.59989 2.60284 2.61434 2.61925 2.62345 2.62823 2.63795 2.64935 2.65637 2.67096 2.67409 2.67651 2.68137 2.69286 2.69633 2.70971 2.72522 2.72701 2.73678 2.74059 2.74621 2.75918 2.76466 2.76889 2.77505 2.77731 2.79511 2.80745 2.81154 2.82188 2.82598 2.85532 2.86238 2.87752 2.88923 2.89657 2.89891 2.92091 2.92742 2.93484 2.94450 2.95997 2.96239 2.96393 2.98155 2.99527 3.01273 3.02278 3.02581 3.03312 3.04892 3.08648 3.10864 3.14206 3.16811 3.22787 3.27223 3.32597 3.37195 3.40539 3.42648 3.46217 3.47155 3.50858 3.56807 3.66929 3.77930 3.78630 3.80326 3.81548 3.82043 3.83023 3.83458 3.85235 3.85681 3.86730 3.87454 3.88339 3.90461 3.97447 3.99531 4.00974 4.06639 4.07255 4.08915 4.11918 4.15944 4.20404 4.25319 4.30593 4.35770 4.38258 4.40963 4.43113 4.69528 4.76656 4.78149 5.09522 5.13062 23.83908 23.86726 23.88563 23.90082 23.90446 23.90486 23.91678 23.92541 23.93032 23.93857 23.95655 23.96098 23.98261 35.54126 35.67077 35.70637 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 -0.369565 -0.493310 -0.455467 -0.210449 -0.034683 -0.281004 -0.076392 -0.244139 -0.286274 -0.675562 -0.451817 -0.025006 -0.268187 -0.452333 -0.667802 0.176857 0.148430 0.146742 0.148182 0.147666 0.148145 0.143950 0.147760 0.147515 0.155376 0.143401 0.147637 0.147255 0.149675 0.150691 0.146004 0.145974 0.147021 0.148743 0.142278 0.142374 0.156533 0.135295 0.141938 0.141851 0.145750 0.297114 0.291994 0.273844 0.285996 -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 -0.369565 0.095797 0.104373 0.084722 0.261165 0.011091 0.218883 0.054639 0.008618 -0.375195 -0.159839 0.270758 0.016466 -0.160506 -0.238264 0.176857 0.00000 -1.61197272e+00 -6.73740078e-01 -8.73541029e-01 2.83126354e+02 -2.98247261e+00 2.53380475e+02 -6.37506239e+00 7.10399829e+00 2.38067971e+02 -0.0012 0.0007 0.0011 2.7170 3.7823 8.5839 20.5722 26.3973 42.2858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1381 26.3079 42.2226 44.0790 52.3757 79.1913 89.1837 95.7539 106.3909 129.4428 137.8021 154.1907 168.1682 205.4631 219.7335 239.1494 255.6898 290.8351 306.7145 339.0223 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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 0.99998 0.00678 1.8E-4 -0.00678 0.99997 0.00282 -1.6E-4 -0.00282 1.0 asymmetric 1 0.05739 0.00452 0.00427 1.19589 0.09415 0.08898 1090712.5 28.97 37.85 60.75 63.42 75.36 113.94 128.32 137.77 153.07 186.24 198.27 221.85 241.96 295.62 316.15 344.08 367.88 418.45 441.29 487.78 524.64 543.12 579.51 654.06 672.24 712.62 726.55 753.68 777.63 854.56 940.46 1060.28 1066.28 1069.86 1072.87 1096.66 1139.39 1195.52 1238.23 1265.25 1295.62 1300.39 1323.32 1397.99 1428.15 1430.02 1466.94 1479.24 1506.95 1513.78 1523.42 1527.64 1538.51 1540.76 1567.65 1574.43 1607.21 1646.99 1649.55 1726.59 1730.00 1774.64 1785.93 1806.48 1835.65 1843.21 1870.06 1886.35 1897.39 1906.62 1907.40 1912.01 1917.18 1920.64 1932.98 1951.13 1981.22 1987.30 2004.21 2013.74 2015.76 2016.75 2018.92 2021.72 2106.60 2107.98 2112.21 2117.80 2122.81 2130.48 2131.45 2139.16 2140.39 2147.37 2153.37 2157.18 2189.38 2328.22 2359.74 2396.26 4240.92 4300.97 4301.23 4304.69 4305.70 4308.33 4311.30 4313.48 4320.27 4323.34 4325.15 4328.38 4332.98 4337.66 4346.90 4347.47 4356.09 4366.13 4370.97 4378.88 4386.14 4392.55 4418.64 4420.42 4424.82 5091.97 5122.02 5236.27 5266.24 0.415430 0.435806 0.436750 0.363656 -676.966171 -676.945796 -676.944852 -677.017946 273.472 74.742 153.840 0.000 0.000 0.000 0.889 2.981 42.165 0.889 2.981 34.727 271.695 68.781 76.948 1 0.593 1.986 6.621 2 0.593 1.985 6.090 3 0.595 1.980 5.152 4 0.595 1.980 5.067 5 0.596 1.977 4.726 6 0.600 1.963 3.911 7 0.602 1.957 3.678 8 0.603 1.952 3.539 9 0.605 1.944 3.334 10 0.612 1.924 2.954 11 0.614 1.916 2.834 12 0.620 1.898 2.620 13 0.625 1.882 2.456 14 0.640 1.832 2.084 15 0.647 1.811 1.961 16 0.657 1.781 1.809 17 0.666 1.753 1.691 18 0.687 1.691 1.469 19 0.697 1.661 1.380 20 0.719 1.598 1.217 21 0.738 1.545 1.102 22 0.748 1.518 1.049 23 0.768 1.464 0.952 24 0.813 1.351 0.782 25 0.825 1.323 0.745 26 0.851 1.260 0.670 27 0.860 1.239 0.646 28 0.879 1.197 0.601 29 0.896 1.161 0.564 30 0.952 1.045 0.460 0.652817e+24 23.814791 54.835583 0.559207e+09 8.747573 20.142031 0.100000e+01 0.000000 0.000000 0.134639e+09 8.129170 18.718106 0.867059e+07 6.938048 15.975447 Optimization CONF1002 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0972 -1.7125 -2.2203 4.9648 -60.4262 -104.2010 -109.7491 0.8178 16.3052 -2.1943 31.0325 -12.7422 -18.2903 0.8178 16.3052 -2.1943 -519.6370 20.8203 -2.7866 -35.8547 35.7422 -98.1387 3.5860 -4.5123 -5.0422 6.8839 -11459.5197 -1095.5639 -331.9032 -576.2036 806.2082 -169.1248 -13.1358 21.8284 -11.2480 -2431.1789 -2670.3002 -267.6914 -86.3257 44.0422 28.2121 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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 -677.3816014 4.055E-9 9.965E-6 0.4154304 0.4358055 -676.9457959 -676.9448517 -677.0179459 4.3477209,12.7887344,-17.1364553,-17.1598956,2.8281246,-3.599832 C01 [X(C13H29N3)] -1.5233247 1.0106999 -0.6880576 -1.2220153 0.6571695 0.3076913 0.3263227 -1.554096 -0.4325612 0.1393318 -0.3938742 -0.8885632 -1.7149315 0.195239 0.0736809 -0.1891178 -0.5613004 -0.0019709 0.1652136 -0.0435689 -0.6263621 -0.5148936 -0.194032 -0.0986397 -0.1116535 -1.2902627 -0.4450631 -0.0449329 -0.8096425 -1.1267606 0.0801417 0.1265278 0.0095119 0.128328 0.2107445 -0.0323111 0.006368 -0.0302213 0.1888563 0.0640656 0.1333722 0.0023506 0.132341 0.2034571 -0.0393105 -0.0012183 -0.0381448 0.178536 0.0405808 0.1205336 -0.0109406 0.1186713 0.1936395 -0.0602831 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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:-1.7694,4.0627,.8074;-4.039,4.7725,1.0325;-2.2972,6.0335,1.9106;-.1223,-1.5322,-.8103;1.1541,-2.046,-.1386;-1.0198,-.7198,.1275;2.0477,-2.8666,-1.0728;-2.2963,-.2128,-.5506;3.3197,-3.3878,-.398;-3.2684,.5129,.3931;4.2114,-4.2116,-1.3309;-2.7017,1.7527,1.1018;5.4825,-4.7361,-.6564;-2.2027,2.8373,.1374;6.3638,-5.5583,-1.5991;-2.6712,4.906,1.1839;-.6899,-2.3845,-1.2062;.1481,-.9141,-1.6765;.8824,-2.6586,.7309;1.7253,-1.1939,.2523;-.4472,.1275,.5225;-1.2924,-1.3376,.9935;2.3238,-2.2532,-1.9403;1.4744,-3.7159,-1.4668;-2.0237,.4451,-1.3844;-2.8215,-1.0654,-.9984;3.8943,-2.5388,-.0052;3.0428,-3.9998,.4703;-4.1574,.81,-.1769;-3.614,-.1962,1.1552;4.4905,-3.6001,-2.199;3.6369,-5.0603,-1.725;-1.8785,1.4672,1.7653;-3.4818,2.1758,1.7428;5.2034,-5.3473,.2107;6.057,-3.8883,-.2634;-1.3444,2.4518,-.4167;-2.9789,3.0282,-.621;5.8228,-6.4302,-1.9819;6.6811,-4.961,-2.4606;7.2647,-5.9202,-1.0944;-4.5832,5.625,1.0504;-4.3548,4.1082,.3405;-2.8954,6.8429,1.7944;-1.3174,6.2627,1.8097; 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 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:-1.7694,4.0627,.8074;-4.039,4.7725,1.0325;-2.2972,6.0335,1.9106;-.1223,-1.5322,-.8103;1.1541,-2.046,-.1386;-1.0198,-.7198,.1275;2.0477,-2.8666,-1.0728;-2.2963,-.2128,-.5506;3.3197,-3.3878,-.398;-3.2684,.5129,.3931;4.2114,-4.2116,-1.3309;-2.7017,1.7527,1.1018;5.4825,-4.7361,-.6564;-2.2027,2.8373,.1374;6.3638,-5.5583,-1.5991;-2.6712,4.906,1.1839;-.6899,-2.3845,-1.2062;.1481,-.9141,-1.6765;.8824,-2.6586,.7309;1.7253,-1.1939,.2523;-.4472,.1275,.5225;-1.2924,-1.3376,.9935;2.3238,-2.2532,-1.9403;1.4744,-3.7159,-1.4668;-2.0237,.4451,-1.3844;-2.8215,-1.0654,-.9984;3.8943,-2.5388,-.0052;3.0428,-3.9998,.4703;-4.1574,.81,-.1769;-3.614,-.1962,1.1552;4.4905,-3.6001,-2.199;3.6369,-5.0603,-1.725;-1.8785,1.4672,1.7653;-3.4818,2.1758,1.7428;5.2034,-5.3473,.2107;6.057,-3.8883,-.2634;-1.3444,2.4518,-.4167;-2.9789,3.0282,-.621;5.8228,-6.4302,-1.9819;6.6811,-4.961,-2.4606;7.2647,-5.9202,-1.0944;-4.5832,5.625,1.0504;-4.3548,4.1082,.3405;-2.8954,6.8429,1.7944;-1.3174,6.2627,1.8097; 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 CONF1002 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 1045.4980040629 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 -0.0380806797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.388659 0.000000 2.319420 2.322779 0.000000 6.052516 7.647625 8.329086 0.000000 6.837966 8.650570 9.021573 1.531197 0.000000 4.888431 6.332523 7.100621 1.531313 2.560357 0.000000 8.131486 9.991856 10.343657 2.560979 1.531227 3.931788 0.000000 4.516818 5.513314 6.713714 2.556266 3.928864 1.531826 5.117223 0.000000 9.102825 11.080958 11.208906 3.931999 2.560728 5.121050 1.531289 6.453160 0.000000 3.875484 4.375737 5.807152 3.940575 5.137026 2.578029 6.467650 1.536908 7.696979 0.000000 10.431078 12.424605 12.563141 5.121697 3.931755 6.456413 2.560734 7.677905 1.531085 9.013354 0.000000 2.508378 3.303451 4.375303 4.593462 5.553003 3.145060 6.973071 2.599606 8.057970 1.536361 9.448940 0.000000 11.495677 13.561880 13.531299 6.457733 5.122416 7.682707 3.932674 8.998932 2.561693 10.258171 1.531561 10.591300 0.000000 1.462291 2.813965 3.656378 4.931406 5.932195 3.748689 7.215629 3.128127 8.338769 2.569788 9.642844 1.534797 10.818869 0.000000 12.825905 14.895306 14.889611 7.674749 6.450602 8.994977 5.113803 10.230918 3.926893 11.558857 2.553086 11.955285 1.530241 12.119675 0.000000 1.290799 1.382663 1.392555 7.205873 8.044401 5.957636 9.368823 5.417695 10.352790 4.503491 11.697287 3.154563 12.760829 2.365240 14.102419 0.000000 6.840038 8.212864 9.119241 1.097826 2.157528 2.158400 2.782940 2.779674 4.211483 4.195355 5.232308 5.146879 6.628018 5.600076 7.744847 7.923996 0.000000 5.883486 7.563638 8.192461 1.097911 2.158288 2.157810 2.790178 2.781126 4.220445 4.241672 5.244366 4.790845 6.641027 4.784309 7.759453 7.071387 1.756535 0.000000 7.225921 8.918158 9.330296 2.157257 1.097838 2.782331 2.157443 4.210558 2.783254 5.234659 4.212522 5.695872 5.234579 6.330519 6.624429 8.370011 2.509951 3.062354 0.000000 6.336618 8.332734 8.435968 2.158120 1.097780 2.788546 2.158210 4.216729 2.788925 5.279190 4.218303 5.385394 5.242985 5.629652 6.632594 7.576673 3.062377 2.507163 1.756462 0.000000 4.161143 5.893849 6.342730 2.153268 2.779455 1.096256 4.211223 2.164817 5.233943 2.850259 6.630705 2.838917 7.759209 3.251629 9.122486 5.312047 3.058968 2.504962 3.094158 2.557161 0.000000 5.424529 6.699206 7.495607 2.158902 2.787329 1.098169 4.214739 2.158114 5.235572 2.772959 6.629887 3.398196 7.756987 4.357948 9.118889 6.396905 2.509537 3.063244 2.558116 3.110806 1.755792 0.000000 8.012155 9.933956 10.239745 2.789303 2.158061 4.219786 1.097799 5.238294 2.158195 6.660932 2.787492 7.110343 4.217905 7.121721 5.230875 9.271725 3.104594 2.568302 3.062273 2.507539 4.405860 4.745816 0.000000 8.729317 10.425821 10.985575 2.783706 2.157629 4.211792 1.097814 5.227755 2.157551 6.620850 2.784876 7.344582 4.214534 7.683685 5.226715 9.927230 2.554366 3.106927 2.509626 3.062494 4.735145 4.400530 1.756510 0.000000 4.237388 5.350632 6.493221 2.802575 4.225627 2.156547 5.257446 1.096500 6.649458 2.170987 7.782318 2.889734 9.149690 2.840825 10.316824 5.187975 3.133260 2.578665 4.748997 4.406790 2.494414 3.060605 5.146859 5.436669 0.000000 5.537627 6.299865 7.689732 2.745683 4.184088 2.152517 5.192212 1.096948 6.593033 2.151056 7.711765 3.516663 9.085530 4.111455 10.242909 6.359492 2.515322 3.049802 4.387259 4.717465 3.061582 2.525876 5.363946 5.069442 1.751336 0.000000 8.736022 10.838383 10.746621 4.218389 2.787315 5.241622 2.158026 6.635630 1.097801 7.795854 2.157850 7.946683 2.788206 8.129983 4.213793 9.997279 4.741425 4.412092 3.102847 2.565081 5.122176 5.416878 2.508535 3.062290 6.769655 6.946897 0.000000 9.395474 11.288160 11.456759 4.212748 2.784842 5.232643 2.157655 6.624970 1.097816 7.758971 2.157505 8.154106 2.786254 8.623947 4.211930 10.605325 4.399236 4.744399 2.556189 3.107510 5.405351 5.114244 3.062481 2.508560 6.990454 6.719993 1.756551 0.000000 4.153447 4.144639 5.924773 4.708378 6.030794 3.503949 7.267968 2.156237 8.577701 1.097077 9.827796 2.154716 11.131747 2.833616 12.380379 4.564848 4.825729 4.874281 6.185089 6.229457 3.836690 3.767011 7.382288 7.339254 2.478664 2.444718 8.722031 8.683114 0.000000 4.654198 4.988379 6.412008 4.223742 5.275501 2.839071 6.644559 2.155557 7.789412 1.096874 9.140130 2.152503 10.326580 3.497132 11.657429 5.188677 4.349160 4.763131 5.144071 5.506301 3.245546 2.592056 7.005059 6.719747 3.064292 2.453906 7.950427 7.697415 1.755656 0.000000 10.341339 12.381284 12.480693 5.242433 4.218056 6.638684 2.788145 7.762228 2.158565 9.156194 1.097946 9.553820 2.157359 9.575895 2.775537 11.622734 5.412986 5.132634 4.742290 4.409623 6.758902 6.982381 2.564346 3.105934 7.711160 7.831471 2.508839 3.062791 9.915855 9.408548 0.000000 10.902756 12.775285 13.095928 5.236016 4.215088 6.629949 2.786229 7.751164 2.158422 9.123023 1.097965 9.725501 2.157143 9.997068 2.774881 12.148300 5.113752 5.418908 4.403062 4.744782 6.974562 6.748864 3.106512 2.559400 7.903640 7.628771 3.062935 2.509380 9.879680 9.194073 1.756570 0.000000 2.768773 4.016283 4.587779 4.326007 5.016356 2.864053 6.500124 2.891464 7.434478 2.173821 8.883828 1.095212 9.926135 2.152369 11.340716 3.576605 5.007795 4.650127 5.070959 4.728411 2.321171 2.967499 6.725463 6.967971 3.314563 3.865443 7.246223 7.468875 3.065575 2.480170 9.053009 9.230906 0.000000 2.714324 2.749239 4.039019 5.617216 6.546314 4.129752 7.995507 3.517112 9.044103 2.152257 10.460957 1.094684 11.570948 2.156622 12.958371 2.902368 6.106284 5.866404 6.590991 6.378869 3.859132 4.206950 8.178334 8.341253 3.860071 4.295944 8.926887 9.073434 2.450894 2.447213 10.604498 10.726671 1.753062 0.000000 11.727019 13.729808 13.735713 6.630266 5.236115 7.755504 4.214180 9.120741 2.785408 10.302679 2.156464 10.662713 1.096930 11.038234 2.160270 12.964790 6.746603 6.983544 5.115676 5.417497 7.873982 7.673693 4.742628 4.402357 9.398202 9.175793 3.106057 2.559490 11.210995 10.255342 3.060653 2.506663 9.950169 11.592019 0.000000 11.207874 13.364794 13.151406 6.635807 5.239012 7.763514 4.215823 9.130657 2.785912 10.332608 2.156463 10.507050 1.096922 10.659082 2.160394 12.474568 6.976434 6.764383 5.410775 5.127248 7.684302 7.880299 4.407093 4.741093 9.237503 9.345376 2.562173 3.104119 11.243409 10.448516 2.506675 3.060504 9.786077 11.479742 1.755552 0.000000 2.067374 3.840157 4.376385 4.185795 5.152676 3.234332 6.342133 2.832699 7.473607 2.848972 8.723791 2.153348 9.916112 1.091906 11.179280 3.216439 4.943834 3.891558 5.691416 4.812657 2.662597 4.043671 6.157434 6.862154 2.329083 3.858892 7.247053 7.852246 3.265846 3.825430 8.593504 9.108054 2.452742 3.050874 10.202579 9.746812 0.000000 2.138571 2.626865 3.988196 5.384571 6.562198 4.294945 7.760180 3.312876 8.993735 2.727459 10.228422 2.161500 11.483935 1.101864 12.726806 2.622711 5.905892 5.141453 7.005566 6.381119 4.016383 4.950938 7.599506 8.125935 2.857919 4.114011 8.866369 9.319102 2.550765 3.735674 10.110247 10.507711 3.056569 2.562634 11.738430 11.384774 1.745181 0.000000 13.248515 15.226420 15.376287 7.791530 6.664528 9.158570 5.270402 10.325955 4.246259 11.683197 2.818229 12.212143 2.177842 12.441347 1.095204 14.514845 7.706192 7.919766 6.781742 7.014285 9.412175 9.242000 5.449088 5.151866 10.449620 10.221200 4.771703 4.432665 12.461281 11.737053 3.135566 2.592476 11.649905 13.210276 2.522721 3.077265 11.519947 12.991717 0.000000 12.787435 14.895122 14.852501 7.795308 6.666064 9.164585 5.270752 10.333806 4.245978 11.708925 2.817274 12.074824 2.177761 12.103107 1.095197 14.075028 7.908459 7.724763 7.007962 6.790483 9.252291 9.414729 5.156479 5.444976 10.303272 10.373674 4.434197 4.769796 12.489699 11.906587 2.592133 3.133346 11.508531 13.110524 3.077142 2.523547 11.114687 12.669967 1.767522 0.000000 13.597464 15.704568 15.599731 8.596758 7.298130 9.857506 6.045035 11.148283 4.739367 12.431563 3.506855 12.768179 2.184157 12.955456 1.094279 14.870127 8.705774 8.720445 7.396199 7.405189 9.932954 9.928981 6.210958 6.206928 11.263930 11.194234 4.896920 4.894957 13.289198 12.496893 3.781473 3.781325 12.097502 13.750698 2.506138 2.505608 12.027776 13.609973 1.768313 1.768430 0.000000 3.227527 1.011460 2.476420 8.636346 9.652647 7.335249 10.981050 6.470882 12.074040 5.319199 13.407986 4.305486 14.545825 3.777730 15.872026 2.047034 9.187000 8.519420 9.929371 9.323655 6.899769 7.701292 10.895660 11.414120 6.269759 7.215407 11.816483 12.293429 4.987106 5.902220 13.341351 13.763971 5.011368 3.686401 14.726550 14.333173 4.765583 3.479973 16.211307 15.851614 16.681246 0.000000 2.627624 1.009896 3.225841 7.145098 8.273562 5.871766 9.572758 4.868511 10.753273 3.756224 12.057924 2.976725 13.266004 2.507586 14.563374 2.045117 7.614373 7.040469 8.565675 8.067699 5.581064 6.281851 9.501198 9.922827 4.671990 5.559659 10.599542 10.976409 3.344336 4.443009 12.004433 12.336727 3.890695 2.542229 13.445503 13.142036 3.518449 1.995969 14.833599 14.556373 15.415636 1.690178 0.000000 3.157758 2.484927 1.013156 9.198737 9.957255 7.968137 11.266308 7.459263 12.169650 6.493949 13.508402 5.140766 14.500585 4.389790 15.844167 2.043133 9.950488 9.026690 10.280146 9.397796 7.260014 8.374470 11.132222 11.883544 7.196936 8.387274 11.719864 12.433001 6.471023 7.104489 13.399783 14.026494 5.471132 4.704119 14.720660 14.125746 5.155190 4.515836 16.323067 15.784371 16.567132 2.210308 3.423788 0.000000 2.459444 3.198723 1.011253 8.309841 8.884729 7.188471 10.147784 6.961412 10.931995 6.234812 12.253302 4.770491 13.164076 3.913275 14.503684 2.016142 9.179502 8.112216 9.251641 8.202696 6.328895 7.644061 9.992064 10.867489 6.674209 7.990545 10.388600 11.230520 6.460927 6.886215 12.127491 12.854937 4.828426 4.625150 13.411515 12.716971 4.413658 4.373864 15.048888 14.428577 15.182570 3.412954 4.003269 1.681311 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:-4.403,1.3508,-.2648;-6.4442,.1158,-.1475;-6.3994,2.3985,.2795;1.0872,-1.1951,-.3611;2.175,-.4048,.3714;-.2658,-1.1779,.356;3.5309,-.4293,-.3397;-1.3476,-1.9737,-.3808;4.6207,.3537,.3979;-2.6862,-2.0654,.3687;5.9775,.3261,-.3111;-3.3599,-.722,.6877;7.0692,1.1062,.4273;-3.6601,.1254,-.5562;8.4198,1.0698,-.2912;-5.6799,1.2668,-.0955;1.4179,-2.2345,-.4851;.9643,-.7887,-1.3736;2.2924,-.8081,1.3858;1.8477,.6363,.4906;-.5894,-.1379,.4804;-.1445,-1.5858,1.3684;3.4154,-.0218,-1.3526;3.8553,-1.4709,-.4626;-1.5042,-1.5343,-1.3731;-.9796,-2.9921,-.5564;4.2976,1.3957,.5196;4.7345,-.0533,1.4111;-3.3806,-2.6746,-.2231;-2.5263,-2.6067,1.3092;5.8655,.7346,-1.324;6.3007,-.716,-.4342;-2.7338,-.136,1.369;-4.2956,-.9183,1.2209;7.1812,.6978,1.4392;6.7468,2.1476,.5495;-2.717,.4224,-1.0193;-4.1687,-.5032,-1.3047;8.7799,.0411,-.3984;8.3419,1.4997,-1.2955;9.1815,1.6343,.2551;-7.4301,.2337,-.3402;-6.0346,-.6784,-.6179;-7.3645,2.4209,-.0282;-5.9125,3.2618,.0789; 1.1958895 0.0941543 0.0889831 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= 2.99D-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= 513 513 513 513 513 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.381601379290 -677.381601379 1 6.740466457384e+02 -3.663089064105e+03 1.266195848232e+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. PT604.600S Mon Oct 7 18:38:13 2024 -14.32063 -14.31434 -14.27033 -10.26672 -10.17927 -10.15433 -10.15393 -10.15186 -10.15160 -10.15143 -10.15142 -10.15127 -10.15118 -10.15099 -10.15029 -10.14835 -0.97525 -0.86904 -0.86161 -0.80663 -0.79455 -0.77387 -0.74576 -0.71372 -0.68144 -0.64810 -0.61770 -0.58924 -0.58052 -0.56857 -0.56509 -0.54834 -0.52831 -0.52077 -0.47824 -0.46587 -0.46230 -0.45005 -0.44777 -0.43405 -0.42615 -0.41809 -0.41256 -0.40216 -0.39913 -0.38310 -0.38117 -0.37399 -0.36720 -0.35204 -0.34526 -0.34183 -0.32935 -0.32719 -0.31927 -0.31692 -0.31642 -0.31245 -0.31171 -0.30874 -0.28810 -0.27508 -0.25297 -0.22595 0.00381 0.01539 0.01793 0.01968 0.02281 0.02942 0.03099 0.03553 0.03945 0.04122 0.04936 0.05266 0.05762 0.06058 0.06276 0.06746 0.06912 0.07242 0.07472 0.07993 0.08314 0.08438 0.08995 0.09308 0.09891 0.10108 0.10417 0.10580 0.11573 0.11784 0.11937 0.12165 0.12758 0.13398 0.13560 0.14048 0.14361 0.14795 0.14993 0.15599 0.16195 0.16262 0.16904 0.17025 0.17211 0.17414 0.18040 0.18137 0.18298 0.19269 0.19446 0.19625 0.19939 0.20126 0.20254 0.20367 0.20844 0.20992 0.21388 0.21650 0.21762 0.22285 0.22459 0.22629 0.22990 0.23168 0.23368 0.24033 0.24075 0.24383 0.24632 0.24921 0.25273 0.25453 0.25678 0.25682 0.25976 0.26332 0.26843 0.27437 0.28037 0.28413 0.28585 0.28927 0.29192 0.29340 0.29887 0.29996 0.30308 0.30908 0.31256 0.31340 0.31741 0.32534 0.33279 0.33557 0.33803 0.34352 0.34799 0.35885 0.36394 0.36814 0.37328 0.37609 0.38586 0.40412 0.40838 0.41192 0.41401 0.42649 0.42760 0.43604 0.43964 0.45120 0.46545 0.48227 0.49493 0.49868 0.50191 0.50934 0.52481 0.52563 0.53693 0.54333 0.55281 0.55503 0.56696 0.56768 0.58388 0.58807 0.59640 0.60278 0.61150 0.62600 0.62772 0.63191 0.63411 0.64189 0.64870 0.64997 0.65684 0.65876 0.65989 0.66537 0.67231 0.67592 0.67675 0.67837 0.68234 0.68635 0.69011 0.69327 0.69746 0.70207 0.70615 0.71431 0.71835 0.72188 0.72908 0.73059 0.74231 0.74784 0.74885 0.75299 0.76542 0.77003 0.77778 0.78296 0.78391 0.79196 0.79251 0.79993 0.80649 0.81273 0.81975 0.82402 0.82958 0.84010 0.85178 0.86401 0.87768 0.88689 0.89604 0.90465 0.90729 0.92874 0.94044 0.95713 0.97227 0.98029 0.99610 1.00600 1.00986 1.01496 1.03070 1.03901 1.04642 1.06089 1.09209 1.09437 1.11451 1.12391 1.13625 1.16741 1.18006 1.18909 1.21924 1.22600 1.24342 1.25179 1.25854 1.26388 1.26878 1.27658 1.27973 1.28335 1.29004 1.29373 1.31063 1.33504 1.34726 1.37204 1.42403 1.44191 1.46464 1.47035 1.47411 1.49307 1.50059 1.52480 1.52941 1.53802 1.54526 1.55935 1.56088 1.57151 1.57772 1.58246 1.58953 1.59782 1.59977 1.60429 1.61117 1.61564 1.62106 1.62391 1.62591 1.63546 1.63833 1.65025 1.65207 1.66135 1.67051 1.67338 1.67898 1.68446 1.68752 1.69684 1.70447 1.71066 1.72070 1.72736 1.73242 1.74168 1.74409 1.75191 1.75253 1.75602 1.75987 1.76638 1.77662 1.78112 1.78422 1.79800 1.79982 1.82507 1.83421 1.84523 1.85164 1.85620 1.86183 1.87214 1.88207 1.89587 1.90058 1.91776 1.92671 1.93157 1.95009 1.97214 1.99097 2.00099 2.00833 2.03090 2.04497 2.05022 2.06177 2.07923 2.08400 2.10901 2.12557 2.13344 2.14023 2.14987 2.15795 2.17474 2.19350 2.19999 2.21239 2.21870 2.24480 2.24980 2.25555 2.26786 2.28345 2.30532 2.31326 2.32341 2.32548 2.34012 2.34775 2.35159 2.37075 2.38394 2.38971 2.39550 2.39872 2.41071 2.42582 2.43410 2.45028 2.46114 2.46350 2.47519 2.49884 2.50434 2.51284 2.51998 2.54398 2.54615 2.54926 2.55901 2.56226 2.56599 2.57845 2.58658 2.58950 2.59989 2.60284 2.61434 2.61925 2.62345 2.62823 2.63795 2.64935 2.65637 2.67096 2.67409 2.67651 2.68137 2.69286 2.69633 2.70971 2.72522 2.72701 2.73678 2.74059 2.74621 2.75918 2.76466 2.76889 2.77505 2.77731 2.79511 2.80745 2.81154 2.82188 2.82598 2.85532 2.86238 2.87752 2.88923 2.89657 2.89891 2.92091 2.92742 2.93484 2.94450 2.95997 2.96239 2.96393 2.98155 2.99527 3.01273 3.02278 3.02581 3.03312 3.04892 3.08648 3.10864 3.14206 3.16811 3.22787 3.27223 3.32597 3.37195 3.40539 3.42648 3.46217 3.47155 3.50858 3.56807 3.66929 3.77930 3.78630 3.80326 3.81548 3.82043 3.83023 3.83458 3.85235 3.85681 3.86730 3.87454 3.88339 3.90461 3.97447 3.99531 4.00974 4.06639 4.07255 4.08915 4.11918 4.15944 4.20404 4.25319 4.30593 4.35770 4.38258 4.40963 4.43113 4.69528 4.76656 4.78149 5.09522 5.13062 23.83908 23.86726 23.88563 23.90082 23.90446 23.90486 23.91678 23.92541 23.93032 23.93857 23.95655 23.96098 23.98261 35.54126 35.67077 35.70637 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 -0.369565 -0.493312 -0.455466 -0.210449 -0.034683 -0.281003 -0.076392 -0.244139 -0.286274 -0.675562 -0.451817 -0.025006 -0.268187 -0.452335 -0.667802 0.176858 0.148430 0.146742 0.148182 0.147666 0.148144 0.143950 0.147760 0.147515 0.155376 0.143401 0.147637 0.147255 0.149675 0.150691 0.146004 0.145974 0.147021 0.148743 0.142278 0.142374 0.156533 0.135296 0.141938 0.141851 0.145750 0.297114 0.291994 0.273843 0.285996 -0.00000 -4.0972 -1.7125 -2.2203 4.9648 -60.4262 -104.2010 -109.7491 0.8178 16.3052 -2.1943 31.0325 -12.7422 -18.2903 0.8178 16.3052 -2.1943 -519.6370 20.8202 -2.7867 -35.8548 35.7424 -98.1386 3.5860 -4.5123 -5.0422 6.8839 -11459.5215 -1095.5641 -331.9032 -576.2048 806.2080 -169.1246 -13.1358 21.8285 -11.2480 -2431.1788 -2670.3003 -267.6914 -86.3256 44.0422 28.2122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction CONF1002 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.3816014 RMSD=4.943e-09 Dipole=-1.5233231,1.0107013,-0.688056 Quadrupole=4.3476922,12.78876,-17.1364521,-17.1598868,2.8281204,-3.5998163 PG=C01 [X(C13H29N3)] 0 -1.7694155085 4.0626836141 0.8074306188 0 -4.0390361036 4.7725269492 1.0324603988 0 -2.2971798695 6.0335022584 1.9106293885 0 -0.1223486195 -1.5322277144 -0.8103092838 0 1.1541434554 -2.045968209 -0.1385922376 0 -1.0197925413 -0.7198424262 0.127530573 0 2.0476878715 -2.8666408494 -1.0727930994 0 -2.2963209124 -0.2127983427 -0.5506076384 0 3.319684655 -3.3877745595 -0.3980406582 0 -3.2683534057 0.5129094853 0.3931016482 0 4.2114075067 -4.2116468375 -1.330931239 0 -2.7016982414 1.7526750952 1.1018253416 0 5.4824710837 -4.7360698362 -0.6563521011 0 -2.2027080489 2.8373027429 0.1373594529 0 6.3638394877 -5.5582532762 -1.5991363603 0 -2.6711920062 4.9060220974 1.1839162369 0 -0.6899209986 -2.3844996441 -1.2061832235 0 0.1481056034 -0.9141398509 -1.6764673597 0 0.8824257234 -2.658612415 0.7309387171 0 1.7253390653 -1.1938546245 0.2522526245 0 -0.4472396382 0.1274877449 0.522489658 0 -1.2924286306 -1.337627715 0.993548199 0 2.3237622592 -2.2531944218 -1.9403347231 0 1.4743741126 -3.7159309113 -1.4667644013 0 -2.0236760998 0.4451057245 -1.3843584245 0 -2.8215121165 -1.0654138032 -0.9983983022 0 3.8942939097 -2.5388344951 -0.0052410883 0 3.0428470876 -3.9997854761 0.4702930315 0 -4.1573825877 0.8100251307 -0.176921501 0 -3.6140128621 -0.1961966919 1.1552173861 0 4.4905370618 -3.6000626153 -2.1989963284 0 3.6369122362 -5.0602741764 -1.7250289716 0 -1.8784537938 1.4671825123 1.7653399435 0 -3.4817772899 2.1757527731 1.7427731971 0 5.2033899873 -5.3472527631 0.2107263708 0 6.0569586994 -3.8882726502 -0.2633623767 0 -1.3444088187 2.4518050197 -0.4166909154 0 -2.9789250559 3.0282264939 -0.6210204885 0 5.8228386073 -6.4301902501 -1.9819092371 0 6.681073005 -4.9610395451 -2.4606204898 0 7.2647482196 -5.920206884 -1.0943603494 0 -4.5831626951 5.6249683749 1.0503757119 0 -4.3548165348 4.1081907708 0.3404843473 0 -2.8953862644 6.8428957468 1.7943673221 0 -1.3174298321 6.2626997867 1.8096799997 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:-1.7694,4.0627,.8074;-4.039,4.7725,1.0325;-2.2972,6.0335,1.9106;-.1223,-1.5322,-.8103;1.1541,-2.046,-.1386;-1.0198,-.7198,.1275;2.0477,-2.8666,-1.0728;-2.2963,-.2128,-.5506;3.3197,-3.3878,-.398;-3.2684,.5129,.3931;4.2114,-4.2116,-1.3309;-2.7017,1.7527,1.1018;5.4825,-4.7361,-.6564;-2.2027,2.8373,.1374;6.3638,-5.5583,-1.5991;-2.6712,4.906,1.1839;-.6899,-2.3845,-1.2062;.1481,-.9141,-1.6765;.8824,-2.6586,.7309;1.7253,-1.1939,.2523;-.4472,.1275,.5225;-1.2924,-1.3376,.9935;2.3238,-2.2532,-1.9403;1.4744,-3.7159,-1.4668;-2.0237,.4451,-1.3844;-2.8215,-1.0654,-.9984;3.8943,-2.5388,-.0052;3.0428,-3.9998,.4703;-4.1574,.81,-.1769;-3.614,-.1962,1.1552;4.4905,-3.6001,-2.199;3.6369,-5.0603,-1.725;-1.8785,1.4672,1.7653;-3.4818,2.1758,1.7428;5.2034,-5.3473,.2107;6.057,-3.8883,-.2634;-1.3444,2.4518,-.4167;-2.9789,3.0282,-.621;5.8228,-6.4302,-1.9819;6.6811,-4.961,-2.4606;7.2647,-5.9202,-1.0944;-4.5832,5.625,1.0504;-4.3548,4.1082,.3405;-2.8954,6.8429,1.7944;-1.3174,6.2627,1.8097; 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 CONF1002 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 1045.4980040629 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 -0.0380806797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.388659 0.000000 2.319420 2.322779 0.000000 6.052516 7.647625 8.329086 0.000000 6.837966 8.650570 9.021573 1.531197 0.000000 4.888431 6.332523 7.100621 1.531313 2.560357 0.000000 8.131486 9.991856 10.343657 2.560979 1.531227 3.931788 0.000000 4.516818 5.513314 6.713714 2.556266 3.928864 1.531826 5.117223 0.000000 9.102825 11.080958 11.208906 3.931999 2.560728 5.121050 1.531289 6.453160 0.000000 3.875484 4.375737 5.807152 3.940575 5.137026 2.578029 6.467650 1.536908 7.696979 0.000000 10.431078 12.424605 12.563141 5.121697 3.931755 6.456413 2.560734 7.677905 1.531085 9.013354 0.000000 2.508378 3.303451 4.375303 4.593462 5.553003 3.145060 6.973071 2.599606 8.057970 1.536361 9.448940 0.000000 11.495677 13.561880 13.531299 6.457733 5.122416 7.682707 3.932674 8.998932 2.561693 10.258171 1.531561 10.591300 0.000000 1.462291 2.813965 3.656378 4.931406 5.932195 3.748689 7.215629 3.128127 8.338769 2.569788 9.642844 1.534797 10.818869 0.000000 12.825905 14.895306 14.889611 7.674749 6.450602 8.994977 5.113803 10.230918 3.926893 11.558857 2.553086 11.955285 1.530241 12.119675 0.000000 1.290799 1.382663 1.392555 7.205873 8.044401 5.957636 9.368823 5.417695 10.352790 4.503491 11.697287 3.154563 12.760829 2.365240 14.102419 0.000000 6.840038 8.212864 9.119241 1.097826 2.157528 2.158400 2.782940 2.779674 4.211483 4.195355 5.232308 5.146879 6.628018 5.600076 7.744847 7.923996 0.000000 5.883486 7.563638 8.192461 1.097911 2.158288 2.157810 2.790178 2.781126 4.220445 4.241672 5.244366 4.790845 6.641027 4.784309 7.759453 7.071387 1.756535 0.000000 7.225921 8.918158 9.330296 2.157257 1.097838 2.782331 2.157443 4.210558 2.783254 5.234659 4.212522 5.695872 5.234579 6.330519 6.624429 8.370011 2.509951 3.062354 0.000000 6.336618 8.332734 8.435968 2.158120 1.097780 2.788546 2.158210 4.216729 2.788925 5.279190 4.218303 5.385394 5.242985 5.629652 6.632594 7.576673 3.062377 2.507163 1.756462 0.000000 4.161143 5.893849 6.342730 2.153268 2.779455 1.096256 4.211223 2.164817 5.233943 2.850259 6.630705 2.838917 7.759209 3.251629 9.122486 5.312047 3.058968 2.504962 3.094158 2.557161 0.000000 5.424529 6.699206 7.495607 2.158902 2.787329 1.098169 4.214739 2.158114 5.235572 2.772959 6.629887 3.398196 7.756987 4.357948 9.118889 6.396905 2.509537 3.063244 2.558116 3.110806 1.755792 0.000000 8.012155 9.933956 10.239745 2.789303 2.158061 4.219786 1.097799 5.238294 2.158195 6.660932 2.787492 7.110343 4.217905 7.121721 5.230875 9.271725 3.104594 2.568302 3.062273 2.507539 4.405860 4.745816 0.000000 8.729317 10.425821 10.985575 2.783706 2.157629 4.211792 1.097814 5.227755 2.157551 6.620850 2.784876 7.344582 4.214534 7.683685 5.226715 9.927230 2.554366 3.106927 2.509626 3.062494 4.735145 4.400530 1.756510 0.000000 4.237388 5.350632 6.493221 2.802575 4.225627 2.156547 5.257446 1.096500 6.649458 2.170987 7.782318 2.889734 9.149690 2.840825 10.316824 5.187975 3.133260 2.578665 4.748997 4.406790 2.494414 3.060605 5.146859 5.436669 0.000000 5.537627 6.299865 7.689732 2.745683 4.184088 2.152517 5.192212 1.096948 6.593033 2.151056 7.711765 3.516663 9.085530 4.111455 10.242909 6.359492 2.515322 3.049802 4.387259 4.717465 3.061582 2.525876 5.363946 5.069442 1.751336 0.000000 8.736022 10.838383 10.746621 4.218389 2.787315 5.241622 2.158026 6.635630 1.097801 7.795854 2.157850 7.946683 2.788206 8.129983 4.213793 9.997279 4.741425 4.412092 3.102847 2.565081 5.122176 5.416878 2.508535 3.062290 6.769655 6.946897 0.000000 9.395474 11.288160 11.456759 4.212748 2.784842 5.232643 2.157655 6.624970 1.097816 7.758971 2.157505 8.154106 2.786254 8.623947 4.211930 10.605325 4.399236 4.744399 2.556189 3.107510 5.405351 5.114244 3.062481 2.508560 6.990454 6.719993 1.756551 0.000000 4.153447 4.144639 5.924773 4.708378 6.030794 3.503949 7.267968 2.156237 8.577701 1.097077 9.827796 2.154716 11.131747 2.833616 12.380379 4.564848 4.825729 4.874281 6.185089 6.229457 3.836690 3.767011 7.382288 7.339254 2.478664 2.444718 8.722031 8.683114 0.000000 4.654198 4.988379 6.412008 4.223742 5.275501 2.839071 6.644559 2.155557 7.789412 1.096874 9.140130 2.152503 10.326580 3.497132 11.657429 5.188677 4.349160 4.763131 5.144071 5.506301 3.245546 2.592056 7.005059 6.719747 3.064292 2.453906 7.950427 7.697415 1.755656 0.000000 10.341339 12.381284 12.480693 5.242433 4.218056 6.638684 2.788145 7.762228 2.158565 9.156194 1.097946 9.553820 2.157359 9.575895 2.775537 11.622734 5.412986 5.132634 4.742290 4.409623 6.758902 6.982381 2.564346 3.105934 7.711160 7.831471 2.508839 3.062791 9.915855 9.408548 0.000000 10.902756 12.775285 13.095928 5.236016 4.215088 6.629949 2.786229 7.751164 2.158422 9.123023 1.097965 9.725501 2.157143 9.997068 2.774881 12.148300 5.113752 5.418908 4.403062 4.744782 6.974562 6.748864 3.106512 2.559400 7.903640 7.628771 3.062935 2.509380 9.879680 9.194073 1.756570 0.000000 2.768773 4.016283 4.587779 4.326007 5.016356 2.864053 6.500124 2.891464 7.434478 2.173821 8.883828 1.095212 9.926135 2.152369 11.340716 3.576605 5.007795 4.650127 5.070959 4.728411 2.321171 2.967499 6.725463 6.967971 3.314563 3.865443 7.246223 7.468875 3.065575 2.480170 9.053009 9.230906 0.000000 2.714324 2.749239 4.039019 5.617216 6.546314 4.129752 7.995507 3.517112 9.044103 2.152257 10.460957 1.094684 11.570948 2.156622 12.958371 2.902368 6.106284 5.866404 6.590991 6.378869 3.859132 4.206950 8.178334 8.341253 3.860071 4.295944 8.926887 9.073434 2.450894 2.447213 10.604498 10.726671 1.753062 0.000000 11.727019 13.729808 13.735713 6.630266 5.236115 7.755504 4.214180 9.120741 2.785408 10.302679 2.156464 10.662713 1.096930 11.038234 2.160270 12.964790 6.746603 6.983544 5.115676 5.417497 7.873982 7.673693 4.742628 4.402357 9.398202 9.175793 3.106057 2.559490 11.210995 10.255342 3.060653 2.506663 9.950169 11.592019 0.000000 11.207874 13.364794 13.151406 6.635807 5.239012 7.763514 4.215823 9.130657 2.785912 10.332608 2.156463 10.507050 1.096922 10.659082 2.160394 12.474568 6.976434 6.764383 5.410775 5.127248 7.684302 7.880299 4.407093 4.741093 9.237503 9.345376 2.562173 3.104119 11.243409 10.448516 2.506675 3.060504 9.786077 11.479742 1.755552 0.000000 2.067374 3.840157 4.376385 4.185795 5.152676 3.234332 6.342133 2.832699 7.473607 2.848972 8.723791 2.153348 9.916112 1.091906 11.179280 3.216439 4.943834 3.891558 5.691416 4.812657 2.662597 4.043671 6.157434 6.862154 2.329083 3.858892 7.247053 7.852246 3.265846 3.825430 8.593504 9.108054 2.452742 3.050874 10.202579 9.746812 0.000000 2.138571 2.626865 3.988196 5.384571 6.562198 4.294945 7.760180 3.312876 8.993735 2.727459 10.228422 2.161500 11.483935 1.101864 12.726806 2.622711 5.905892 5.141453 7.005566 6.381119 4.016383 4.950938 7.599506 8.125935 2.857919 4.114011 8.866369 9.319102 2.550765 3.735674 10.110247 10.507711 3.056569 2.562634 11.738430 11.384774 1.745181 0.000000 13.248515 15.226420 15.376287 7.791530 6.664528 9.158570 5.270402 10.325955 4.246259 11.683197 2.818229 12.212143 2.177842 12.441347 1.095204 14.514845 7.706192 7.919766 6.781742 7.014285 9.412175 9.242000 5.449088 5.151866 10.449620 10.221200 4.771703 4.432665 12.461281 11.737053 3.135566 2.592476 11.649905 13.210276 2.522721 3.077265 11.519947 12.991717 0.000000 12.787435 14.895122 14.852501 7.795308 6.666064 9.164585 5.270752 10.333806 4.245978 11.708925 2.817274 12.074824 2.177761 12.103107 1.095197 14.075028 7.908459 7.724763 7.007962 6.790483 9.252291 9.414729 5.156479 5.444976 10.303272 10.373674 4.434197 4.769796 12.489699 11.906587 2.592133 3.133346 11.508531 13.110524 3.077142 2.523547 11.114687 12.669967 1.767522 0.000000 13.597464 15.704568 15.599731 8.596758 7.298130 9.857506 6.045035 11.148283 4.739367 12.431563 3.506855 12.768179 2.184157 12.955456 1.094279 14.870127 8.705774 8.720445 7.396199 7.405189 9.932954 9.928981 6.210958 6.206928 11.263930 11.194234 4.896920 4.894957 13.289198 12.496893 3.781473 3.781325 12.097502 13.750698 2.506138 2.505608 12.027776 13.609973 1.768313 1.768430 0.000000 3.227527 1.011460 2.476420 8.636346 9.652647 7.335249 10.981050 6.470882 12.074040 5.319199 13.407986 4.305486 14.545825 3.777730 15.872026 2.047034 9.187000 8.519420 9.929371 9.323655 6.899769 7.701292 10.895660 11.414120 6.269759 7.215407 11.816483 12.293429 4.987106 5.902220 13.341351 13.763971 5.011368 3.686401 14.726550 14.333173 4.765583 3.479973 16.211307 15.851614 16.681246 0.000000 2.627624 1.009896 3.225841 7.145098 8.273562 5.871766 9.572758 4.868511 10.753273 3.756224 12.057924 2.976725 13.266004 2.507586 14.563374 2.045117 7.614373 7.040469 8.565675 8.067699 5.581064 6.281851 9.501198 9.922827 4.671990 5.559659 10.599542 10.976409 3.344336 4.443009 12.004433 12.336727 3.890695 2.542229 13.445503 13.142036 3.518449 1.995969 14.833599 14.556373 15.415636 1.690178 0.000000 3.157758 2.484927 1.013156 9.198737 9.957255 7.968137 11.266308 7.459263 12.169650 6.493949 13.508402 5.140766 14.500585 4.389790 15.844167 2.043133 9.950488 9.026690 10.280146 9.397796 7.260014 8.374470 11.132222 11.883544 7.196936 8.387274 11.719864 12.433001 6.471023 7.104489 13.399783 14.026494 5.471132 4.704119 14.720660 14.125746 5.155190 4.515836 16.323067 15.784371 16.567132 2.210308 3.423788 0.000000 2.459444 3.198723 1.011253 8.309841 8.884729 7.188471 10.147784 6.961412 10.931995 6.234812 12.253302 4.770491 13.164076 3.913275 14.503684 2.016142 9.179502 8.112216 9.251641 8.202696 6.328895 7.644061 9.992064 10.867489 6.674209 7.990545 10.388600 11.230520 6.460927 6.886215 12.127491 12.854937 4.828426 4.625150 13.411515 12.716971 4.413658 4.373864 15.048888 14.428577 15.182570 3.412954 4.003269 1.681311 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:-4.403,1.3508,-.2648;-6.4442,.1158,-.1475;-6.3994,2.3985,.2795;1.0872,-1.1951,-.3611;2.175,-.4048,.3714;-.2658,-1.1779,.356;3.5309,-.4293,-.3397;-1.3476,-1.9737,-.3808;4.6207,.3537,.3979;-2.6862,-2.0654,.3687;5.9775,.3261,-.3111;-3.3599,-.722,.6877;7.0692,1.1062,.4273;-3.6601,.1254,-.5562;8.4198,1.0698,-.2912;-5.6799,1.2668,-.0955;1.4179,-2.2345,-.4851;.9643,-.7887,-1.3736;2.2924,-.8081,1.3858;1.8477,.6363,.4906;-.5894,-.1379,.4804;-.1445,-1.5858,1.3684;3.4154,-.0218,-1.3526;3.8553,-1.4709,-.4626;-1.5042,-1.5343,-1.3731;-.9796,-2.9921,-.5564;4.2976,1.3957,.5196;4.7345,-.0533,1.4111;-3.3806,-2.6746,-.2231;-2.5263,-2.6067,1.3092;5.8655,.7346,-1.324;6.3007,-.716,-.4342;-2.7338,-.136,1.369;-4.2956,-.9183,1.2209;7.1812,.6978,1.4392;6.7468,2.1476,.5495;-2.717,.4224,-1.0193;-4.1687,-.5032,-1.3047;8.7799,.0411,-.3984;8.3419,1.4997,-1.2955;9.1815,1.6343,.2551;-7.4301,.2337,-.3402;-6.0346,-.6784,-.6179;-7.3645,2.4209,-.0282;-5.9125,3.2618,.0789; 1.1958895 0.0941543 0.0889831 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= 2.99D-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= 513 513 513 513 513 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.381601379290 -677.381601379 1 6.740466457384e+02 -3.663089064105e+03 1.266195848232e+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 5.3625 231.20 0.0084 0.000 64 65 0.69416 64 66 0.10228 -677.184531972 2 Singlet-A 5.8960 210.29 0.0336 0.000 64 66 0.48445 64 67 -0.35266 64 68 0.20098 64 69 0.18208 64 71 -0.14194 3 Singlet-A 6.0116 206.24 0.0400 0.000 64 66 -0.20919 64 67 0.11521 64 68 0.55404 64 69 0.16232 64 70 -0.26217 64 74 0.11310 4 Singlet-A 6.0683 204.31 0.0185 0.000 64 66 -0.29753 64 67 -0.26608 64 68 -0.17641 64 69 0.48516 64 71 0.16351 64 72 0.16292 5 Singlet-A 6.1680 201.01 0.0155 0.000 63 65 0.66527 64 68 0.11951 6 Singlet-A 6.3943 193.90 0.0203 0.000 64 66 0.32665 64 67 0.34085 64 69 0.24039 64 70 -0.14149 64 71 0.34718 64 74 0.13728 7 Singlet-A 6.4091 193.45 0.0058 0.000 63 66 -0.22304 63 67 0.14641 63 68 -0.29359 63 69 -0.10988 63 71 0.30322 63 72 -0.14755 63 73 0.24954 64 67 0.24917 64 72 0.12930 8 Singlet-A 6.4412 192.49 0.0125 0.000 62 65 0.20605 64 67 0.28798 64 68 0.15278 64 69 0.10390 64 70 0.36472 64 72 0.16026 64 73 0.21961 64 74 -0.28644 9 Singlet-A 6.4849 191.19 0.1337 0.000 62 65 0.10488 63 65 -0.11049 63 68 -0.15138 63 71 0.12575 63 73 0.12024 64 67 -0.14350 64 68 0.21021 64 69 -0.16894 64 70 0.10107 64 71 0.45532 64 72 -0.18338 64 73 0.21747 10 Singlet-A 6.6082 187.62 0.0036 0.000 62 65 0.52210 62 66 0.10241 63 69 0.12242 64 68 -0.11375 64 70 -0.35437 PT15562.500S Mon Oct 7 19:43:17 2024 -14.32063 -14.31434 -14.27033 -10.26672 -10.17927 -10.15433 -10.15393 -10.15186 -10.15160 -10.15143 -10.15142 -10.15127 -10.15118 -10.15099 -10.15029 -10.14835 -0.97525 -0.86904 -0.86161 -0.80663 -0.79455 -0.77387 -0.74576 -0.71372 -0.68144 -0.64810 -0.61770 -0.58924 -0.58052 -0.56857 -0.56509 -0.54834 -0.52831 -0.52077 -0.47824 -0.46587 -0.46230 -0.45005 -0.44777 -0.43405 -0.42615 -0.41809 -0.41256 -0.40216 -0.39913 -0.38310 -0.38117 -0.37399 -0.36720 -0.35204 -0.34526 -0.34183 -0.32935 -0.32719 -0.31927 -0.31692 -0.31642 -0.31245 -0.31171 -0.30874 -0.28810 -0.27508 -0.25297 -0.22595 0.00381 0.01539 0.01793 0.01968 0.02281 0.02942 0.03099 0.03553 0.03945 0.04122 0.04936 0.05266 0.05762 0.06058 0.06276 0.06746 0.06912 0.07242 0.07472 0.07993 0.08314 0.08438 0.08995 0.09308 0.09891 0.10108 0.10417 0.10580 0.11573 0.11784 0.11937 0.12165 0.12758 0.13398 0.13560 0.14048 0.14361 0.14795 0.14993 0.15599 0.16195 0.16262 0.16904 0.17025 0.17211 0.17414 0.18040 0.18137 0.18298 0.19269 0.19446 0.19625 0.19939 0.20126 0.20254 0.20367 0.20844 0.20992 0.21388 0.21650 0.21762 0.22285 0.22459 0.22629 0.22990 0.23168 0.23368 0.24033 0.24075 0.24383 0.24632 0.24921 0.25273 0.25453 0.25678 0.25682 0.25976 0.26332 0.26843 0.27437 0.28037 0.28413 0.28585 0.28927 0.29192 0.29340 0.29887 0.29996 0.30308 0.30908 0.31256 0.31340 0.31741 0.32534 0.33279 0.33557 0.33803 0.34352 0.34799 0.35885 0.36394 0.36814 0.37328 0.37609 0.38586 0.40412 0.40838 0.41192 0.41401 0.42649 0.42760 0.43604 0.43964 0.45120 0.46545 0.48227 0.49493 0.49868 0.50191 0.50934 0.52481 0.52563 0.53693 0.54333 0.55281 0.55503 0.56696 0.56768 0.58388 0.58807 0.59640 0.60278 0.61150 0.62600 0.62772 0.63191 0.63411 0.64189 0.64870 0.64997 0.65684 0.65876 0.65989 0.66537 0.67231 0.67592 0.67675 0.67837 0.68234 0.68635 0.69011 0.69327 0.69746 0.70207 0.70615 0.71431 0.71835 0.72188 0.72908 0.73059 0.74231 0.74784 0.74885 0.75299 0.76542 0.77003 0.77778 0.78296 0.78391 0.79196 0.79251 0.79993 0.80649 0.81273 0.81975 0.82402 0.82958 0.84010 0.85178 0.86401 0.87768 0.88689 0.89604 0.90465 0.90729 0.92874 0.94044 0.95713 0.97227 0.98029 0.99610 1.00600 1.00986 1.01496 1.03070 1.03901 1.04642 1.06089 1.09209 1.09437 1.11451 1.12391 1.13625 1.16741 1.18006 1.18909 1.21924 1.22600 1.24342 1.25179 1.25854 1.26388 1.26878 1.27658 1.27973 1.28335 1.29004 1.29373 1.31063 1.33504 1.34726 1.37204 1.42403 1.44191 1.46464 1.47035 1.47411 1.49307 1.50059 1.52480 1.52941 1.53802 1.54526 1.55935 1.56088 1.57151 1.57772 1.58246 1.58953 1.59782 1.59977 1.60429 1.61117 1.61564 1.62106 1.62391 1.62591 1.63546 1.63833 1.65025 1.65207 1.66135 1.67051 1.67338 1.67898 1.68446 1.68752 1.69684 1.70447 1.71066 1.72070 1.72736 1.73242 1.74168 1.74409 1.75191 1.75253 1.75602 1.75987 1.76638 1.77662 1.78112 1.78422 1.79800 1.79982 1.82507 1.83421 1.84523 1.85164 1.85620 1.86183 1.87214 1.88207 1.89587 1.90058 1.91776 1.92671 1.93157 1.95009 1.97214 1.99097 2.00099 2.00833 2.03090 2.04497 2.05022 2.06177 2.07923 2.08400 2.10901 2.12557 2.13344 2.14023 2.14987 2.15795 2.17474 2.19350 2.19999 2.21239 2.21870 2.24480 2.24980 2.25555 2.26786 2.28345 2.30532 2.31326 2.32341 2.32548 2.34012 2.34775 2.35159 2.37075 2.38394 2.38971 2.39550 2.39872 2.41071 2.42582 2.43410 2.45028 2.46114 2.46350 2.47519 2.49884 2.50434 2.51284 2.51998 2.54398 2.54615 2.54926 2.55901 2.56226 2.56599 2.57845 2.58658 2.58950 2.59989 2.60284 2.61434 2.61925 2.62345 2.62823 2.63795 2.64935 2.65637 2.67096 2.67409 2.67651 2.68137 2.69286 2.69633 2.70971 2.72522 2.72701 2.73678 2.74059 2.74621 2.75918 2.76466 2.76889 2.77505 2.77731 2.79511 2.80745 2.81154 2.82188 2.82598 2.85532 2.86238 2.87752 2.88923 2.89657 2.89891 2.92091 2.92742 2.93484 2.94450 2.95997 2.96239 2.96393 2.98155 2.99527 3.01273 3.02278 3.02581 3.03312 3.04892 3.08648 3.10864 3.14206 3.16811 3.22787 3.27223 3.32597 3.37195 3.40539 3.42648 3.46217 3.47155 3.50858 3.56807 3.66929 3.77930 3.78630 3.80326 3.81548 3.82043 3.83023 3.83458 3.85235 3.85681 3.86730 3.87454 3.88339 3.90461 3.97447 3.99531 4.00974 4.06639 4.07255 4.08915 4.11918 4.15944 4.20404 4.25319 4.30593 4.35770 4.38258 4.40963 4.43113 4.69528 4.76656 4.78149 5.09522 5.13062 23.83908 23.86726 23.88563 23.90082 23.90446 23.90486 23.91678 23.92541 23.93032 23.93857 23.95655 23.96098 23.98261 35.54126 35.67077 35.70637 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 -0.369565 -0.493312 -0.455466 -0.210449 -0.034683 -0.281003 -0.076392 -0.244139 -0.286274 -0.675562 -0.451817 -0.025006 -0.268187 -0.452335 -0.667802 0.176858 0.148430 0.146742 0.148182 0.147666 0.148144 0.143950 0.147760 0.147515 0.155376 0.143401 0.147637 0.147255 0.149675 0.150691 0.146004 0.145974 0.147021 0.148743 0.142278 0.142374 0.156533 0.135296 0.141938 0.141851 0.145750 0.297114 0.291994 0.273843 0.285996 -0.00000 -4.0972 -1.7125 -2.2203 4.9648 -60.4262 -104.2010 -109.7491 0.8178 16.3052 -2.1943 31.0325 -12.7422 -18.2903 0.8178 16.3052 -2.1943 -519.6370 20.8202 -2.7867 -35.8548 35.7424 -98.1386 3.5860 -4.5123 -5.0422 6.8839 -11459.5215 -1095.5641 -331.9032 -576.2048 806.2080 -169.1246 -13.1358 21.8285 -11.2480 -2431.1788 -2670.3003 -267.6914 -86.3256 44.0422 28.2122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Electronicspectrum CONF1002 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.3816014 RMSD=4.915e-09 PG=C01 [X(C13H29N3)] 0 -1.7694155085 4.0626836141 0.8074306188 0 -4.0390361036 4.7725269492 1.0324603988 0 -2.2971798695 6.0335022584 1.9106293885 0 -0.1223486195 -1.5322277144 -0.8103092838 0 1.1541434554 -2.045968209 -0.1385922376 0 -1.0197925413 -0.7198424262 0.127530573 0 2.0476878715 -2.8666408494 -1.0727930994 0 -2.2963209124 -0.2127983427 -0.5506076384 0 3.319684655 -3.3877745595 -0.3980406582 0 -3.2683534057 0.5129094853 0.3931016482 0 4.2114075067 -4.2116468375 -1.330931239 0 -2.7016982414 1.7526750952 1.1018253416 0 5.4824710837 -4.7360698362 -0.6563521011 0 -2.2027080489 2.8373027429 0.1373594529 0 6.3638394877 -5.5582532762 -1.5991363603 0 -2.6711920062 4.9060220974 1.1839162369 0 -0.6899209986 -2.3844996441 -1.2061832235 0 0.1481056034 -0.9141398509 -1.6764673597 0 0.8824257234 -2.658612415 0.7309387171 0 1.7253390653 -1.1938546245 0.2522526245 0 -0.4472396382 0.1274877449 0.522489658 0 -1.2924286306 -1.337627715 0.993548199 0 2.3237622592 -2.2531944218 -1.9403347231 0 1.4743741126 -3.7159309113 -1.4667644013 0 -2.0236760998 0.4451057245 -1.3843584245 0 -2.8215121165 -1.0654138032 -0.9983983022 0 3.8942939097 -2.5388344951 -0.0052410883 0 3.0428470876 -3.9997854761 0.4702930315 0 -4.1573825877 0.8100251307 -0.176921501 0 -3.6140128621 -0.1961966919 1.1552173861 0 4.4905370618 -3.6000626153 -2.1989963284 0 3.6369122362 -5.0602741764 -1.7250289716 0 -1.8784537938 1.4671825123 1.7653399435 0 -3.4817772899 2.1757527731 1.7427731971 0 5.2033899873 -5.3472527631 0.2107263708 0 6.0569586994 -3.8882726502 -0.2633623767 0 -1.3444088187 2.4518050197 -0.4166909154 0 -2.9789250559 3.0282264939 -0.6210204885 0 5.8228386073 -6.4301902501 -1.9819092371 0 6.681073005 -4.9610395451 -2.4606204898 0 7.2647482196 -5.920206884 -1.0943603494 0 -4.5831626951 5.6249683749 1.0503757119 0 -4.3548165348 4.1081907708 0.3404843473 0 -2.8953862644 6.8428957468 1.7943673221 0 -1.3174298321 6.2626997867 1.8096799997 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:-1.7694,4.0627,.8074;-4.039,4.7725,1.0325;-2.2972,6.0335,1.9106;-.1223,-1.5322,-.8103;1.1541,-2.046,-.1386;-1.0198,-.7198,.1275;2.0477,-2.8666,-1.0728;-2.2963,-.2128,-.5506;3.3197,-3.3878,-.398;-3.2684,.5129,.3931;4.2114,-4.2116,-1.3309;-2.7017,1.7527,1.1018;5.4825,-4.7361,-.6564;-2.2027,2.8373,.1374;6.3638,-5.5583,-1.5991;-2.6712,4.906,1.1839;-.6899,-2.3845,-1.2062;.1481,-.9141,-1.6765;.8824,-2.6586,.7309;1.7253,-1.1939,.2523;-.4472,.1275,.5225;-1.2924,-1.3376,.9935;2.3238,-2.2532,-1.9403;1.4744,-3.7159,-1.4668;-2.0237,.4451,-1.3844;-2.8215,-1.0654,-.9984;3.8943,-2.5388,-.0052;3.0428,-3.9998,.4703;-4.1574,.81,-.1769;-3.614,-.1962,1.1552;4.4905,-3.6001,-2.199;3.6369,-5.0603,-1.725;-1.8785,1.4672,1.7653;-3.4818,2.1758,1.7428;5.2034,-5.3473,.2107;6.057,-3.8883,-.2634;-1.3444,2.4518,-.4167;-2.9789,3.0282,-.621;5.8228,-6.4302,-1.9819;6.6811,-4.961,-2.4606;7.2647,-5.9202,-1.0944;-4.5832,5.625,1.0504;-4.3548,4.1082,.3405;-2.8954,6.8429,1.7944;-1.3174,6.2627,1.8097; 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 CONF1002 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 1045.4980040629 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 -0.0380806797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.388659 0.000000 2.319420 2.322779 0.000000 6.052516 7.647625 8.329086 0.000000 6.837966 8.650570 9.021573 1.531197 0.000000 4.888431 6.332523 7.100621 1.531313 2.560357 0.000000 8.131486 9.991856 10.343657 2.560979 1.531227 3.931788 0.000000 4.516818 5.513314 6.713714 2.556266 3.928864 1.531826 5.117223 0.000000 9.102825 11.080958 11.208906 3.931999 2.560728 5.121050 1.531289 6.453160 0.000000 3.875484 4.375737 5.807152 3.940575 5.137026 2.578029 6.467650 1.536908 7.696979 0.000000 10.431078 12.424605 12.563141 5.121697 3.931755 6.456413 2.560734 7.677905 1.531085 9.013354 0.000000 2.508378 3.303451 4.375303 4.593462 5.553003 3.145060 6.973071 2.599606 8.057970 1.536361 9.448940 0.000000 11.495677 13.561880 13.531299 6.457733 5.122416 7.682707 3.932674 8.998932 2.561693 10.258171 1.531561 10.591300 0.000000 1.462291 2.813965 3.656378 4.931406 5.932195 3.748689 7.215629 3.128127 8.338769 2.569788 9.642844 1.534797 10.818869 0.000000 12.825905 14.895306 14.889611 7.674749 6.450602 8.994977 5.113803 10.230918 3.926893 11.558857 2.553086 11.955285 1.530241 12.119675 0.000000 1.290799 1.382663 1.392555 7.205873 8.044401 5.957636 9.368823 5.417695 10.352790 4.503491 11.697287 3.154563 12.760829 2.365240 14.102419 0.000000 6.840038 8.212864 9.119241 1.097826 2.157528 2.158400 2.782940 2.779674 4.211483 4.195355 5.232308 5.146879 6.628018 5.600076 7.744847 7.923996 0.000000 5.883486 7.563638 8.192461 1.097911 2.158288 2.157810 2.790178 2.781126 4.220445 4.241672 5.244366 4.790845 6.641027 4.784309 7.759453 7.071387 1.756535 0.000000 7.225921 8.918158 9.330296 2.157257 1.097838 2.782331 2.157443 4.210558 2.783254 5.234659 4.212522 5.695872 5.234579 6.330519 6.624429 8.370011 2.509951 3.062354 0.000000 6.336618 8.332734 8.435968 2.158120 1.097780 2.788546 2.158210 4.216729 2.788925 5.279190 4.218303 5.385394 5.242985 5.629652 6.632594 7.576673 3.062377 2.507163 1.756462 0.000000 4.161143 5.893849 6.342730 2.153268 2.779455 1.096256 4.211223 2.164817 5.233943 2.850259 6.630705 2.838917 7.759209 3.251629 9.122486 5.312047 3.058968 2.504962 3.094158 2.557161 0.000000 5.424529 6.699206 7.495607 2.158902 2.787329 1.098169 4.214739 2.158114 5.235572 2.772959 6.629887 3.398196 7.756987 4.357948 9.118889 6.396905 2.509537 3.063244 2.558116 3.110806 1.755792 0.000000 8.012155 9.933956 10.239745 2.789303 2.158061 4.219786 1.097799 5.238294 2.158195 6.660932 2.787492 7.110343 4.217905 7.121721 5.230875 9.271725 3.104594 2.568302 3.062273 2.507539 4.405860 4.745816 0.000000 8.729317 10.425821 10.985575 2.783706 2.157629 4.211792 1.097814 5.227755 2.157551 6.620850 2.784876 7.344582 4.214534 7.683685 5.226715 9.927230 2.554366 3.106927 2.509626 3.062494 4.735145 4.400530 1.756510 0.000000 4.237388 5.350632 6.493221 2.802575 4.225627 2.156547 5.257446 1.096500 6.649458 2.170987 7.782318 2.889734 9.149690 2.840825 10.316824 5.187975 3.133260 2.578665 4.748997 4.406790 2.494414 3.060605 5.146859 5.436669 0.000000 5.537627 6.299865 7.689732 2.745683 4.184088 2.152517 5.192212 1.096948 6.593033 2.151056 7.711765 3.516663 9.085530 4.111455 10.242909 6.359492 2.515322 3.049802 4.387259 4.717465 3.061582 2.525876 5.363946 5.069442 1.751336 0.000000 8.736022 10.838383 10.746621 4.218389 2.787315 5.241622 2.158026 6.635630 1.097801 7.795854 2.157850 7.946683 2.788206 8.129983 4.213793 9.997279 4.741425 4.412092 3.102847 2.565081 5.122176 5.416878 2.508535 3.062290 6.769655 6.946897 0.000000 9.395474 11.288160 11.456759 4.212748 2.784842 5.232643 2.157655 6.624970 1.097816 7.758971 2.157505 8.154106 2.786254 8.623947 4.211930 10.605325 4.399236 4.744399 2.556189 3.107510 5.405351 5.114244 3.062481 2.508560 6.990454 6.719993 1.756551 0.000000 4.153447 4.144639 5.924773 4.708378 6.030794 3.503949 7.267968 2.156237 8.577701 1.097077 9.827796 2.154716 11.131747 2.833616 12.380379 4.564848 4.825729 4.874281 6.185089 6.229457 3.836690 3.767011 7.382288 7.339254 2.478664 2.444718 8.722031 8.683114 0.000000 4.654198 4.988379 6.412008 4.223742 5.275501 2.839071 6.644559 2.155557 7.789412 1.096874 9.140130 2.152503 10.326580 3.497132 11.657429 5.188677 4.349160 4.763131 5.144071 5.506301 3.245546 2.592056 7.005059 6.719747 3.064292 2.453906 7.950427 7.697415 1.755656 0.000000 10.341339 12.381284 12.480693 5.242433 4.218056 6.638684 2.788145 7.762228 2.158565 9.156194 1.097946 9.553820 2.157359 9.575895 2.775537 11.622734 5.412986 5.132634 4.742290 4.409623 6.758902 6.982381 2.564346 3.105934 7.711160 7.831471 2.508839 3.062791 9.915855 9.408548 0.000000 10.902756 12.775285 13.095928 5.236016 4.215088 6.629949 2.786229 7.751164 2.158422 9.123023 1.097965 9.725501 2.157143 9.997068 2.774881 12.148300 5.113752 5.418908 4.403062 4.744782 6.974562 6.748864 3.106512 2.559400 7.903640 7.628771 3.062935 2.509380 9.879680 9.194073 1.756570 0.000000 2.768773 4.016283 4.587779 4.326007 5.016356 2.864053 6.500124 2.891464 7.434478 2.173821 8.883828 1.095212 9.926135 2.152369 11.340716 3.576605 5.007795 4.650127 5.070959 4.728411 2.321171 2.967499 6.725463 6.967971 3.314563 3.865443 7.246223 7.468875 3.065575 2.480170 9.053009 9.230906 0.000000 2.714324 2.749239 4.039019 5.617216 6.546314 4.129752 7.995507 3.517112 9.044103 2.152257 10.460957 1.094684 11.570948 2.156622 12.958371 2.902368 6.106284 5.866404 6.590991 6.378869 3.859132 4.206950 8.178334 8.341253 3.860071 4.295944 8.926887 9.073434 2.450894 2.447213 10.604498 10.726671 1.753062 0.000000 11.727019 13.729808 13.735713 6.630266 5.236115 7.755504 4.214180 9.120741 2.785408 10.302679 2.156464 10.662713 1.096930 11.038234 2.160270 12.964790 6.746603 6.983544 5.115676 5.417497 7.873982 7.673693 4.742628 4.402357 9.398202 9.175793 3.106057 2.559490 11.210995 10.255342 3.060653 2.506663 9.950169 11.592019 0.000000 11.207874 13.364794 13.151406 6.635807 5.239012 7.763514 4.215823 9.130657 2.785912 10.332608 2.156463 10.507050 1.096922 10.659082 2.160394 12.474568 6.976434 6.764383 5.410775 5.127248 7.684302 7.880299 4.407093 4.741093 9.237503 9.345376 2.562173 3.104119 11.243409 10.448516 2.506675 3.060504 9.786077 11.479742 1.755552 0.000000 2.067374 3.840157 4.376385 4.185795 5.152676 3.234332 6.342133 2.832699 7.473607 2.848972 8.723791 2.153348 9.916112 1.091906 11.179280 3.216439 4.943834 3.891558 5.691416 4.812657 2.662597 4.043671 6.157434 6.862154 2.329083 3.858892 7.247053 7.852246 3.265846 3.825430 8.593504 9.108054 2.452742 3.050874 10.202579 9.746812 0.000000 2.138571 2.626865 3.988196 5.384571 6.562198 4.294945 7.760180 3.312876 8.993735 2.727459 10.228422 2.161500 11.483935 1.101864 12.726806 2.622711 5.905892 5.141453 7.005566 6.381119 4.016383 4.950938 7.599506 8.125935 2.857919 4.114011 8.866369 9.319102 2.550765 3.735674 10.110247 10.507711 3.056569 2.562634 11.738430 11.384774 1.745181 0.000000 13.248515 15.226420 15.376287 7.791530 6.664528 9.158570 5.270402 10.325955 4.246259 11.683197 2.818229 12.212143 2.177842 12.441347 1.095204 14.514845 7.706192 7.919766 6.781742 7.014285 9.412175 9.242000 5.449088 5.151866 10.449620 10.221200 4.771703 4.432665 12.461281 11.737053 3.135566 2.592476 11.649905 13.210276 2.522721 3.077265 11.519947 12.991717 0.000000 12.787435 14.895122 14.852501 7.795308 6.666064 9.164585 5.270752 10.333806 4.245978 11.708925 2.817274 12.074824 2.177761 12.103107 1.095197 14.075028 7.908459 7.724763 7.007962 6.790483 9.252291 9.414729 5.156479 5.444976 10.303272 10.373674 4.434197 4.769796 12.489699 11.906587 2.592133 3.133346 11.508531 13.110524 3.077142 2.523547 11.114687 12.669967 1.767522 0.000000 13.597464 15.704568 15.599731 8.596758 7.298130 9.857506 6.045035 11.148283 4.739367 12.431563 3.506855 12.768179 2.184157 12.955456 1.094279 14.870127 8.705774 8.720445 7.396199 7.405189 9.932954 9.928981 6.210958 6.206928 11.263930 11.194234 4.896920 4.894957 13.289198 12.496893 3.781473 3.781325 12.097502 13.750698 2.506138 2.505608 12.027776 13.609973 1.768313 1.768430 0.000000 3.227527 1.011460 2.476420 8.636346 9.652647 7.335249 10.981050 6.470882 12.074040 5.319199 13.407986 4.305486 14.545825 3.777730 15.872026 2.047034 9.187000 8.519420 9.929371 9.323655 6.899769 7.701292 10.895660 11.414120 6.269759 7.215407 11.816483 12.293429 4.987106 5.902220 13.341351 13.763971 5.011368 3.686401 14.726550 14.333173 4.765583 3.479973 16.211307 15.851614 16.681246 0.000000 2.627624 1.009896 3.225841 7.145098 8.273562 5.871766 9.572758 4.868511 10.753273 3.756224 12.057924 2.976725 13.266004 2.507586 14.563374 2.045117 7.614373 7.040469 8.565675 8.067699 5.581064 6.281851 9.501198 9.922827 4.671990 5.559659 10.599542 10.976409 3.344336 4.443009 12.004433 12.336727 3.890695 2.542229 13.445503 13.142036 3.518449 1.995969 14.833599 14.556373 15.415636 1.690178 0.000000 3.157758 2.484927 1.013156 9.198737 9.957255 7.968137 11.266308 7.459263 12.169650 6.493949 13.508402 5.140766 14.500585 4.389790 15.844167 2.043133 9.950488 9.026690 10.280146 9.397796 7.260014 8.374470 11.132222 11.883544 7.196936 8.387274 11.719864 12.433001 6.471023 7.104489 13.399783 14.026494 5.471132 4.704119 14.720660 14.125746 5.155190 4.515836 16.323067 15.784371 16.567132 2.210308 3.423788 0.000000 2.459444 3.198723 1.011253 8.309841 8.884729 7.188471 10.147784 6.961412 10.931995 6.234812 12.253302 4.770491 13.164076 3.913275 14.503684 2.016142 9.179502 8.112216 9.251641 8.202696 6.328895 7.644061 9.992064 10.867489 6.674209 7.990545 10.388600 11.230520 6.460927 6.886215 12.127491 12.854937 4.828426 4.625150 13.411515 12.716971 4.413658 4.373864 15.048888 14.428577 15.182570 3.412954 4.003269 1.681311 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:-4.403,1.3508,-.2648;-6.4442,.1158,-.1475;-6.3994,2.3985,.2795;1.0872,-1.1951,-.3611;2.175,-.4048,.3714;-.2658,-1.1779,.356;3.5309,-.4293,-.3397;-1.3476,-1.9737,-.3808;4.6207,.3537,.3979;-2.6862,-2.0654,.3687;5.9775,.3261,-.3111;-3.3599,-.722,.6877;7.0692,1.1062,.4273;-3.6601,.1254,-.5562;8.4198,1.0698,-.2912;-5.6799,1.2668,-.0955;1.4179,-2.2345,-.4851;.9643,-.7887,-1.3736;2.2924,-.8081,1.3858;1.8477,.6363,.4906;-.5894,-.1379,.4804;-.1445,-1.5858,1.3684;3.4154,-.0218,-1.3526;3.8553,-1.4709,-.4626;-1.5042,-1.5343,-1.3731;-.9796,-2.9921,-.5564;4.2976,1.3957,.5196;4.7345,-.0533,1.4111;-3.3806,-2.6746,-.2231;-2.5263,-2.6067,1.3092;5.8655,.7346,-1.324;6.3007,-.716,-.4342;-2.7338,-.136,1.369;-4.2956,-.9183,1.2209;7.1812,.6978,1.4392;6.7468,2.1476,.5495;-2.717,.4224,-1.0193;-4.1687,-.5032,-1.3047;8.7799,.0411,-.3984;8.3419,1.4997,-1.2955;9.1815,1.6343,.2551;-7.4301,.2337,-.3402;-6.0346,-.6784,-.6179;-7.3645,2.4209,-.0282;-5.9125,3.2618,.0789; 1.1958895 0.0941543 0.0889831 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= 2.18D-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= 904 904 904 904 904 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.389083384183 -677.422665362521 -0.033581978338 -677.422683215394 -0.000017852873 -677.422769274559 -0.000086059164 -677.422771426640 -0.000002152081 -677.422771739281 -0.000000312641 -677.422771785989 -0.000000046708 -677.422771791402 -0.000000005413 -677.422771791516 -0.000000000114 -677.422771791532 -0.000000000015 -677.422771792 10 6.739187353194e+02 -3.663164459012e+03 1.266357983146e+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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4.86373 4.87050 4.87946 4.89316 4.90216 4.91447 4.92069 4.94036 4.95016 4.97540 4.98833 5.01239 5.08131 5.13042 5.18976 5.20637 5.24475 5.28703 5.33986 5.35740 5.36443 5.41116 5.44910 5.49911 5.54933 5.55687 5.56055 5.56803 5.57199 5.58503 5.59519 5.59969 5.62156 5.66113 5.68420 5.71459 5.74874 5.77614 5.79981 5.81004 5.84412 5.84762 5.86226 5.86538 5.87605 5.88133 5.89469 5.91931 6.00928 6.20243 6.28970 6.33031 6.36995 6.57727 7.15388 7.16618 7.17683 7.18655 7.20452 7.21767 7.24428 7.26348 7.28339 7.30434 7.30711 7.31834 7.33470 7.34396 7.35473 7.37259 7.38331 7.39048 7.39770 7.40361 7.41594 7.47743 7.49990 7.56176 7.58061 7.61141 7.67116 7.69520 7.73326 7.74890 7.78100 7.79972 7.82181 7.83981 7.84947 7.86242 7.88436 7.94943 7.97118 8.01762 8.02611 8.06128 8.07428 8.11433 8.14492 8.16421 8.17954 8.18650 8.19101 8.21740 8.24068 8.26769 8.27077 8.31379 8.33954 8.38040 8.40167 8.42919 8.48945 8.53547 8.57780 8.67830 8.74729 8.78502 8.78876 10.33087 10.34547 10.39505 10.41294 10.45622 10.50585 10.65736 10.73081 10.75077 10.82157 11.11856 11.19431 11.32651 11.33893 11.51039 24.23059 24.28722 24.32676 24.36440 24.40960 24.45165 24.48741 24.51919 24.53761 24.54965 24.55830 24.56115 25.17490 36.02290 36.04479 36.35110 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 -1.075699 -0.861946 -0.914557 -0.388215 -0.421373 -0.263029 -0.379697 -0.059419 -0.291794 -0.348320 -0.319848 -0.122588 -0.131496 -0.151461 -0.600543 1.529853 0.155379 0.153960 0.154490 0.153107 0.162442 0.143928 0.152698 0.153081 0.166149 0.134203 0.153572 0.153374 0.142126 0.140469 0.155512 0.155402 0.153057 0.137311 0.148094 0.148072 0.156348 0.146070 0.155699 0.155656 0.146418 0.252395 0.260339 0.256925 0.253854 -0.00000 -4.1040 -1.6532 -2.1085 4.9012 -60.6721 -103.9608 -109.4611 0.6125 15.6907 -2.1073 30.6925 -12.5961 -18.0964 0.6125 15.6907 -2.1073 -520.3827 21.0220 -2.6716 -35.9730 35.8109 -93.2750 2.9426 -4.2319 -4.7112 6.2115 -11487.4393 -1095.2541 -331.5029 -579.4865 781.1037 -169.4689 -12.3179 21.4655 -11.1641 -2426.6438 -2661.7696 -266.9569 -81.3169 41.9799 26.3898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Single Point CONF1002 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.4227718 RMSD=3.600e-09 Dipole=-1.5092335,1.0150674,-0.6404483 Quadrupole=4.1734887,12.6368626,-16.8103512,-16.910106,2.6269041,-3.2809437 PG=C01 [X(C13H29N3)] 0 -1.7694155085 4.0626836141 0.8074306188 0 -4.0390361036 4.7725269492 1.0324603988 0 -2.2971798695 6.0335022584 1.9106293885 0 -0.1223486195 -1.5322277144 -0.8103092838 0 1.1541434554 -2.045968209 -0.1385922376 0 -1.0197925413 -0.7198424262 0.127530573 0 2.0476878715 -2.8666408494 -1.0727930994 0 -2.2963209124 -0.2127983427 -0.5506076384 0 3.319684655 -3.3877745595 -0.3980406582 0 -3.2683534057 0.5129094853 0.3931016482 0 4.2114075067 -4.2116468375 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5.2033899873 -5.3472527631 0.2107263708 0 6.0569586994 -3.8882726502 -0.2633623767 0 -1.3444088187 2.4518050197 -0.4166909154 0 -2.9789250559 3.0282264939 -0.6210204885 0 5.8228386073 -6.4301902501 -1.9819092371 0 6.681073005 -4.9610395451 -2.4606204898 0 7.2647482196 -5.920206884 -1.0943603494 0 -4.5831626951 5.6249683749 1.0503757119 0 -4.3548165348 4.1081907708 0.3404843473 0 -2.8953862644 6.8428957468 1.7943673221 0 -1.3174298321 6.2626997867 1.8096799997