Gaussian 16 GINC-HAMILTON18 APULGAR Optimization CONF1010 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:-2.8506,3.4012,1.452;-1.2324,4.1414,-.1326;-.8196,4.2333,2.1263;.1197,-.9808,-.3144;1.3354,-1.6383,-.9561;-1.1717,-1.2395,-1.0817;2.6284,-1.3569,-.2001;-2.4209,-.654,-.4293;3.8846,-1.8831,-.8911;-2.413,.8659,-.3058;3.9314,-3.3943,-1.1035;-3.7219,1.4137,.2489;3.8869,-4.2065,.1848;-3.7506,2.9297,.4279;4.0419,-5.7001,-.0593;-1.7099,3.8868,1.1323;.2996,.0958,-.2368;.0095,-1.3449,.7133;1.4356,-1.2825,-1.9878;1.1659,-2.7177,-1.0231;-1.3062,-2.3201,-1.1929;-1.0742,-.8417,-2.0977;2.5539,-1.7671,.8118;2.7337,-.2747,-.0734;-3.2972,-.9581,-1.0106;-2.5519,-1.0943,.5652;3.9852,-1.3871,-1.8617;4.761,-1.583,-.3081;-1.5853,1.1776,.3367;-2.2213,1.3075,-1.2912;4.8517,-3.6394,-1.6433;3.1123,-3.709,-1.7581;-3.9369,.9363,1.2102;-4.5411,1.1337,-.4207;2.9446,-4.0247,.7092;4.6792,-3.8614,.8568;-3.6096,3.3996,-.5554;-4.7668,3.2062,.7229;3.2483,-6.0801,-.7056;4.9943,-5.9265,-.5426;4.0041,-6.2656,.8727;-.2291,4.1755,-.2227;-1.6642,3.6324,-.8857;-.196,4.9948,1.9066;-1.245,4.3352,3.0331; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499965/Gau-2204071.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499965/" 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 CONF1010 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 1.4426 1.2802 1.3758 1.008 1.0063 1.3787 1.0085 1.0068 1.5238 1.5242 1.0942 1.0958 1.524 1.096 1.0947 1.5261 1.0946 1.0954 1.5272 1.0944 1.0947 1.525 1.0947 1.0955 1.5268 1.0946 1.0946 1.5235 1.0932 1.0967 1.5236 1.0947 1.0947 1.5268 1.0947 1.0945 1.5214 1.0935 1.0947 1.0989 1.0937 1.0917 1.0917 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 120.172 115.7227 116.4546 112.1657 115.5999 113.6929 112.3978 112.9968 108.8532 109.378 110.0007 109.2987 106.0773 112.8509 109.2246 109.1281 109.2371 110.1117 106.0586 114.4034 108.8339 109.2616 108.7596 109.2663 105.9772 114.1879 109.3699 108.7572 110.1964 108.2935 105.6726 114.3785 108.7688 109.3767 108.9037 109.1271 105.9471 115.4174 108.7069 108.8493 108.8068 108.717 105.9286 112.5468 109.6146 109.2349 109.5104 109.422 106.3186 114.1483 108.4165 110.1679 108.7942 109.3029 105.652 114.5761 109.3696 109.1681 109.0501 108.1605 106.179 112.6208 110.0022 109.2642 109.1441 109.5231 106.0746 113.3325 114.5412 107.7926 108.4992 107.4645 104.6238 111.2617 111.3182 111.6085 107.4538 107.4646 107.52 127.5159 119.3895 113.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99.5332 -25.6935 -141.671 6.2219 -174.8326 -156.9926 24.0062 -21.9621 159.0367 -149.875 29.2158 -17.6806 161.4102 178.9759 57.2667 -58.2658 56.4591 -65.25 179.2174 -59.028 179.2629 63.7303 177.0936 55.2315 -60.0623 -61.0325 177.1054 61.8116 55.053 -66.8091 177.8971 -174.2014 61.8062 -53.142 -52.4994 -176.4918 68.5601 63.591 -60.4014 -175.3496 62.3522 -175.665 -60.3803 -175.7451 -53.7623 61.5224 -60.4893 61.4935 176.7782 -60.8265 61.704 176.6499 62.7213 -174.7482 -59.8022 177.8574 -59.6121 55.3338 175.4838 -62.3857 53.7353 53.5748 175.7053 -68.1737 -61.6485 60.482 176.603 -61.0794 177.4938 62.3285 176.4434 55.0166 -60.1487 61.5146 -59.9122 -175.0775 178.4046 55.6378 -60.141 56.2152 -66.5516 177.6696 -59.9532 177.28 61.5012 -175.6321 62.3786 -53.6846 -54.4143 -176.4036 67.5333 60.4936 -61.4957 -177.5588 -67.1155 61.2959 173.8998 55.8237 -175.7649 -63.161 170.8798 -60.7088 51.8951 -59.758 60.0658 -179.7915 62.7153 -177.4609 -57.3183 178.4411 -61.7351 58.4075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1098.7487483713 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 3.06D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 12 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00289 0.00371 0.00409 0.00433 0.00445 0.00449 0.00454 0.00462 0.00472 0.00483 0.00912 0.01672 0.01872 0.03318 0.03384 0.03405 0.03430 0.03448 0.03507 0.03539 0.03557 0.03574 0.03606 0.03619 0.03796 0.04058 0.04493 0.04776 0.04820 0.04835 0.04843 0.04849 0.04879 0.04883 0.04887 0.04907 0.04977 0.05528 0.05602 0.05966 0.06058 0.08399 0.08465 0.08482 0.08515 0.08653 0.08663 0.08679 0.08698 0.08736 0.08818 0.11524 0.12176 0.12234 0.12281 0.12296 0.12392 0.12430 0.12446 0.12449 0.12498 0.12611 0.14599 0.15876 0.15952 0.16000 0.16000 0.16006 0.16044 0.16151 0.21540 0.21668 0.21900 0.21918 0.21927 0.21943 0.22065 0.22377 0.22687 0.24559 0.24955 0.25466 0.27066 0.29705 0.29854 0.29886 0.29952 0.29985 0.30000 0.30084 0.30100 0.30527 0.32516 0.33037 0.33435 0.34050 0.34135 0.34151 0.34189 0.34207 0.34252 0.34269 0.34273 0.34276 0.34280 0.34282 0.34284 0.34290 0.34292 0.34300 0.34319 0.34355 0.34408 0.34441 0.34509 0.34615 0.34625 0.34748 0.35365 0.36809 0.45350 0.46081 0.46439 0.46672 0.49000 0.49652 0.51892 0.77405 -5.81686843e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.76107 2.43446 2.62041 1.91168 1.90711 2.63171 1.91410 1.91140 2.89409 2.89677 2.07096 2.07547 2.89473 2.07546 2.07154 2.90092 2.07308 2.07502 2.90432 2.07193 2.07302 2.89598 2.07303 2.07503 2.90410 2.07335 2.07339 2.89345 2.06821 2.07563 2.89562 2.07337 2.07220 2.90035 2.07336 2.07332 2.89210 2.06994 2.07363 2.07690 2.06743 2.06985 2.06965 2.06792 2.09192 2.01504 2.02756 1.96045 2.01057 1.97592 1.95949 1.97591 1.90284 1.90477 1.91940 1.90219 1.85477 1.97309 1.90884 1.90068 1.90684 1.91588 1.85475 1.99629 1.89552 1.90637 1.89899 1.90709 1.85426 1.99672 1.90266 1.89975 1.91654 1.89292 1.84945 1.99650 1.90235 1.90365 1.89784 1.90384 1.85439 2.01454 1.89762 1.89666 1.89633 1.89708 1.85518 1.96902 1.91500 1.90343 1.90600 1.90879 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-0.00020 -0.00020 0.00005 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00006 0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00002 0.00004 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 2.76113 2.43446 2.62040 1.91168 1.90711 2.63171 1.91410 1.91139 2.89409 2.89677 2.07096 2.07546 2.89473 2.07546 2.07154 2.90093 2.07308 2.07501 2.90432 2.07192 2.07302 2.89598 2.07302 2.07503 2.90410 2.07335 2.07339 2.89344 2.06820 2.07563 2.89561 2.07337 2.07219 2.90032 2.07336 2.07332 2.89210 2.06993 2.07362 2.07688 2.06743 2.06984 2.06964 2.06792 2.09195 2.01502 2.02758 1.96040 2.01058 1.97593 1.95948 1.97592 1.90283 1.90478 1.91940 1.90219 1.85477 1.97309 1.90883 1.90069 1.90684 1.91589 1.85475 1.99631 1.89551 1.90638 1.89898 1.90709 1.85425 1.99673 1.90267 1.89974 1.91653 1.89292 1.84945 1.99651 1.90234 1.90365 1.89784 1.90384 1.85438 2.01454 1.89762 1.89667 1.89633 1.89708 1.85518 1.96903 1.91500 1.90343 1.90600 1.90878 1.85831 1.99748 1.89344 1.91784 1.89796 1.90178 1.84946 1.99735 1.90673 1.90957 1.89843 1.88653 1.86029 1.96546 1.91482 1.90525 1.90584 1.91356 1.85568 1.97524 1.97906 1.87346 1.90213 1.88488 1.84175 1.93620 1.93891 1.94735 1.87775 1.87984 1.88090 2.21974 2.08557 1.97777 1.71206 -0.46609 -2.49313 0.11908 -3.03906 -2.77401 0.38327 -0.42416 2.73312 -2.61742 0.50981 -0.32912 2.79811 -3.13412 1.02033 -0.99967 1.00663 -1.12210 3.14108 -1.01234 -3.14108 1.12211 3.06189 0.93726 -1.07796 -1.08808 3.07047 1.05525 0.93866 -1.18597 3.08199 -3.08396 1.04609 -0.96373 -0.95411 -3.10724 1.16612 1.07329 -1.07985 -3.08966 1.14040 -3.01440 -0.99677 -3.02006 -0.89168 1.12595 -1.00255 1.12583 -3.13972 -1.02297 1.11238 3.12462 1.12268 -3.02515 -1.01291 3.13623 -1.01161 1.00064 3.11584 -1.03802 0.99122 0.98500 3.11433 -1.13962 -1.03028 1.09905 3.12829 -1.02161 3.13899 1.12443 3.12555 1.00296 -1.01160 1.11376 -1.00882 -3.02338 3.11694 0.98390 -1.04654 0.98255 -1.15049 3.10226 -1.04466 3.10549 1.07506 -3.07369 1.08294 -0.94408 -0.95359 -3.08014 1.17603 1.05480 -1.07175 -3.09877 -1.15059 1.06866 3.06121 0.98696 -3.07697 -1.08443 3.00027 -1.06366 0.92889 -1.04123 1.04659 -3.13732 1.09040 -3.10496 -1.00568 3.11705 -1.07832 1.02096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001008 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.026177e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.4611 1.2883 1.3867 1.0116 1.0092 1.3926 1.0129 1.0115 1.5315 1.5329 1.0959 1.0983 1.5318 1.0983 1.0962 1.5351 1.097 1.0981 1.5369 1.0964 1.097 1.5325 1.097 1.0981 1.5368 1.0972 1.0972 1.5311 1.0944 1.0984 1.5323 1.0972 1.0966 1.5348 1.0972 1.0972 1.5304 1.0954 1.0973 1.099 1.094 1.0953 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 3 119.8579 115.453 116.1708 112.3254 115.197 113.212 112.2703 113.2112 109.0249 109.1355 109.9735 108.9876 106.2703 113.0498 109.3683 108.9011 109.2541 109.772 106.2694 114.3788 108.6052 109.2272 108.8042 109.2683 106.2413 114.4039 109.0146 108.8478 109.8095 108.4564 105.9655 114.3908 108.9968 109.071 108.7384 109.082 106.2487 115.4246 108.7256 108.6708 108.6515 108.6946 106.2943 112.8167 109.7217 109.0583 109.2056 109.3655 106.4735 114.4472 108.4862 109.8844 108.7457 108.9635 105.9662 114.4382 109.2473 109.4103 108.7728 108.0906 106.5877 112.6126 109.7108 109.1627 109.1966 109.6393 106.323 113.1738 113.393 107.3417 108.982 107.9959 105.5245 110.936 111.0912 111.5748 107.5866 107.7072 107.7679 127.1797 119.495 113.3195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.0961 -26.7017 -142.8433 6.8218 -174.1182 -158.9394 21.9516 -24.2987 156.5923 -149.9741 29.2103 -18.8654 160.3191 -179.5718 58.4603 -57.2773 57.6758 -64.2922 179.9703 -58.0033 -179.9713 64.2911 175.4408 53.708 -61.7562 -62.3342 175.9329 60.4687 53.7893 -67.9435 176.5923 -176.7006 59.9344 -55.2197 -54.6686 -178.0337 66.8123 61.493 -61.872 -177.0261 65.3428 -172.7096 -57.107 -173.0335 -51.0859 64.5167 -57.4379 64.5098 -179.8876 -58.6159 63.7305 179.0239 64.3203 -173.3334 -58.0399 179.6883 -57.9653 57.3281 178.5373 -59.4615 56.8055 56.4485 178.4497 -65.2834 -59.0189 62.9823 179.2492 -58.5366 179.8479 64.4219 179.0775 57.462 -57.964 63.8108 -57.8046 -173.2307 178.5918 56.3779 -59.9583 56.3004 -65.9136 177.7503 -59.85 177.9361 61.5999 -176.1101 62.0474 -54.092 -54.6371 -176.4796 67.381 60.4352 -61.4072 -177.5466 -65.9249 61.2291 175.3924 56.5471 -176.2988 -62.1356 171.9029 -60.943 53.2202 -59.658 59.9651 -179.7551 62.4753 -177.9016 -57.6218 178.5937 -61.7833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0401266988 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:-2.8506,3.4012,1.452;-1.2324,4.1414,-.1326;-.8196,4.2333,2.1263;.1197,-.9808,-.3144;1.3354,-1.6383,-.9561;-1.1717,-1.2395,-1.0817;2.6284,-1.3569,-.2001;-2.4209,-.654,-.4293;3.8846,-1.8831,-.8911;-2.413,.8659,-.3058;3.9313,-3.3943,-1.1035;-3.7219,1.4137,.2489;3.8869,-4.2065,.1848;-3.7506,2.9297,.4279;4.0419,-5.7001,-.0593;-1.7099,3.8868,1.1324;.2996,.0958,-.2368;.0094,-1.3449,.7133;1.4356,-1.2824,-1.9878;1.1659,-2.7177,-1.0231;-1.3062,-2.3201,-1.1929;-1.0742,-.8417,-2.0977;2.5539,-1.7671,.8118;2.7337,-.2747,-.0734;-3.2972,-.9581,-1.0106;-2.5519,-1.0943,.5652;3.9852,-1.3871,-1.8617;4.761,-1.583,-.3081;-1.5853,1.1776,.3368;-2.2213,1.3075,-1.2912;4.8517,-3.6394,-1.6433;3.1123,-3.709,-1.7581;-3.9369,.9363,1.2102;-4.5411,1.1337,-.4207;2.9446,-4.0247,.7092;4.6792,-3.8614,.8568;-3.6096,3.3997,-.5554;-4.7668,3.2062,.7229;3.2483,-6.0802,-.7056;4.9943,-5.9265,-.5426;4.0041,-6.2656,.8727;-.2291,4.1755,-.2227;-1.6642,3.6324,-.8857;-.196,4.9949,1.9066;-1.245,4.3352,3.0331; 0.000000 2.382668 0.000000 2.296086 2.298076 0.000000 5.580735 5.300720 5.833136 0.000000 6.979825 6.377785 6.972800 1.523831 0.000000 5.547534 5.464318 6.353494 1.524241 2.541698 0.000000 7.442346 6.718720 6.967809 2.539368 1.524019 3.902801 0.000000 4.491014 4.949411 5.742928 2.564069 3.918674 1.526105 5.103159 0.000000 8.875629 7.940597 8.285164 3.914230 2.561699 5.100580 1.527211 6.440699 0.000000 3.115957 3.486050 4.448953 3.134436 4.554585 2.564329 5.510700 1.524979 6.896287 0.000000 9.935040 9.186618 9.548995 4.580045 3.137576 5.539353 2.581681 6.950878 1.526792 7.683526 0.000000 2.481284 3.712555 4.460698 4.561619 6.028487 3.913283 6.942914 2.535380 8.368183 1.523464 9.138824 0.000000 10.240917 9.797666 9.856435 4.984591 3.795694 5.999650 3.138805 7.265323 2.560425 8.102964 1.523604 9.459584 0.000000 1.442591 2.850198 3.629691 5.551733 6.974891 5.129545 7.711088 3.917408 9.121319 2.566462 10.067311 1.526771 10.455374 0.000000 11.516350 11.166002 11.273166 6.141799 4.962688 6.937157 4.569674 8.207822 3.909792 9.210860 2.533630 10.534656 1.521424 11.637660 0.000000 1.280227 1.375814 1.378661 5.397557 6.645434 5.609887 6.934882 4.854201 8.287613 3.418800 9.478279 3.308221 9.885483 2.361459 11.243369 0.000000 4.868475 4.327230 4.894470 1.094238 2.144076 2.159076 2.744962 2.828521 4.146782 2.820668 5.110905 4.259737 5.617419 4.987713 6.901380 4.503856 0.000000 5.590260 5.688279 5.813740 1.095830 2.151980 2.151327 2.773709 2.772969 4.228523 3.434277 4.783551 4.663501 4.847937 5.700106 5.985518 5.522860 1.749955 0.000000 7.220856 6.322832 7.241207 2.150146 1.096000 2.760575 2.150470 4.206721 2.749706 4.717665 3.386865 6.234727 4.390808 7.104550 5.479801 6.808153 2.501204 3.055153 0.000000 7.726520 7.320609 7.885201 2.147933 1.094685 2.766305 2.160620 4.180439 2.846951 5.115155 2.848187 6.525062 3.328593 7.626913 4.253918 7.518978 3.046979 2.497402 1.750234 0.000000 6.489608 6.548364 7.362152 2.144465 2.738420 1.094613 4.170697 2.145141 5.217815 3.487545 5.347276 4.675066 5.694219 6.013579 6.427419 6.640465 3.054398 2.513102 3.037426 2.509546 0.000000 5.810148 5.358872 6.607707 2.150554 2.782844 1.095430 4.192383 2.152249 5.208632 2.814061 5.706161 4.195613 6.414387 5.269223 7.344038 5.761547 2.495818 3.054366 2.550609 3.113220 1.748784 0.000000 7.505334 7.080818 7.008039 2.795033 2.151011 4.212346 1.094445 5.246718 2.164320 5.731656 2.865977 7.058324 2.849652 7.871082 4.294429 7.088678 3.106721 2.581139 3.053481 2.489442 4.384649 4.741851 0.000000 6.857394 5.935918 6.147054 2.718460 2.143322 4.147272 1.094665 5.180818 2.140131 5.276715 3.496814 6.680526 4.105551 7.250227 5.580993 6.206268 2.467552 3.030848 2.523056 3.054245 4.664558 4.349686 1.744529 0.000000 5.026666 5.571260 6.552021 3.487192 4.682636 2.145302 5.994129 1.094671 7.242107 2.146051 7.628659 2.718829 7.974502 4.170078 8.789527 5.530305 3.827112 3.749079 4.843554 4.797470 2.419270 2.477312 6.181566 6.141504 0.000000 4.591907 5.444297 5.815590 2.814905 4.209639 2.153695 5.243096 1.095477 6.646102 2.149513 7.078608 2.785544 7.161533 4.201005 8.067343 5.083476 3.192266 2.577793 4.738499 4.356560 2.479010 3.055853 5.155810 5.386771 1.748521 0.000000 8.979807 7.795992 8.401115 4.183500 2.811531 5.217619 2.145417 6.605097 1.094593 6.959443 2.146336 8.467484 3.485235 9.149848 4.674837 8.319433 4.292167 4.736993 2.554866 3.228357 5.414461 5.094220 3.056290 2.449834 7.344555 6.979181 0.000000 9.267018 8.289800 8.420141 4.680280 3.486812 5.992789 2.147283 7.242781 1.094640 7.580496 2.145214 9.013903 2.808850 9.661995 4.186849 8.594600 4.767346 4.865961 3.737703 3.837173 6.175532 6.148380 2.481847 2.424214 8.112947 7.381059 1.747577 0.000000 2.790952 3.021396 3.622977 2.826541 4.258025 2.832944 4.946399 2.154066 6.387060 1.093226 7.308201 2.151409 7.678247 2.786903 8.895255 2.826344 2.247696 3.007933 4.536647 4.958933 3.827784 3.203907 5.101922 4.575050 3.050777 2.479524 6.514680 6.950709 0.000000 3.507840 3.217356 4.712152 3.416211 4.630334 2.762770 5.639970 2.151819 6.900825 1.096722 7.745798 2.152885 8.360160 2.815263 9.479064 3.576018 2.989164 4.003658 4.534972 5.267513 3.742569 2.566129 6.056279 5.342156 2.523719 3.053567 6.790213 7.620668 1.752629 0.000000 10.884683 9.991936 10.409228 5.588034 4.103769 6.508102 3.497962 7.954645 2.141409 8.652284 1.094738 10.130157 2.143489 11.020068 2.722374 10.363515 6.053992 5.853684 4.164545 3.849588 6.313648 6.568868 3.848776 4.274540 8.602009 8.134332 2.423076 2.453518 8.279987 8.638434 0.000000 9.819182 9.118523 9.676161 4.299227 2.844039 4.990810 2.862554 6.458691 2.163780 7.319005 1.094698 8.773609 2.149980 9.795422 2.777517 9.450118 4.970089 4.617856 2.958434 2.304670 4.665950 5.085664 3.269169 3.843990 7.014879 6.657105 2.482747 3.056266 7.094670 7.336927 1.744552 0.000000 2.704554 4.403427 4.628956 4.738704 6.254466 4.199240 7.095845 2.741431 8.575540 2.150718 9.274524 1.094710 9.418636 2.149529 10.455418 3.697419 4.555060 4.585215 6.634318 6.661635 4.827024 4.722098 7.042550 6.900116 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5.226754 1.098060 6.636750 2.157431 7.032475 2.781595 7.005798 4.210926 7.895522 5.096354 3.178596 2.543131 4.751060 4.343388 2.505848 3.064870 5.103428 5.399211 1.755915 0.000000 9.049182 7.953050 8.356786 4.235995 2.846614 5.290275 2.156047 6.690524 1.097172 7.096062 2.154989 8.593995 3.505113 9.303265 4.700309 8.381485 4.363422 4.767319 2.610302 3.243067 5.454112 5.199828 3.063297 2.452962 7.441286 7.012864 0.000000 9.331328 8.508321 8.431708 4.707622 3.504516 6.030292 2.155353 7.284506 1.097193 7.693318 2.155562 9.095180 2.847780 9.788952 4.229249 8.692112 4.825954 4.864247 3.777701 3.829063 6.177817 6.221432 2.472994 2.447984 8.155013 7.360957 1.755883 0.000000 2.782583 3.001123 3.595986 2.853705 4.287087 2.825295 5.007629 2.162937 6.463580 1.094448 7.354480 2.155168 7.667510 2.792754 8.870190 2.801663 2.270986 3.066187 4.546748 4.984738 3.837934 3.146542 5.152814 4.662147 3.059723 2.505619 6.606745 7.044591 0.000000 3.507370 3.170621 4.687453 3.517043 4.747520 2.796274 5.800369 2.157362 7.090180 1.098377 7.874795 2.160134 8.399162 2.823878 9.482416 3.549589 3.126021 4.092547 4.660091 5.349800 3.756377 2.574224 6.181497 5.544593 2.507710 3.061403 7.019564 7.834716 1.756707 0.000000 10.930746 10.139438 10.395977 5.612277 4.128893 6.537164 3.517480 7.979754 2.152853 8.738042 1.097179 10.192946 2.152277 11.120990 2.737481 10.423630 6.104257 5.849133 4.220343 3.846477 6.304025 6.643064 3.859973 4.297789 8.621768 8.108048 2.448992 2.451892 8.348238 8.809395 0.000000 9.843342 9.181392 9.638779 4.318714 2.859821 5.002253 2.890818 6.471977 2.170367 7.372455 1.096559 8.815549 2.154627 9.860228 2.785961 9.467250 4.999954 4.636712 2.970278 2.310008 4.650441 5.118480 3.320858 3.862088 7.016742 6.647171 2.473307 3.063664 7.136826 7.444346 1.751607 0.000000 2.722252 4.405821 4.653147 4.722077 6.248736 4.213514 7.077011 2.762900 8.576132 2.157725 9.239842 1.097175 9.273586 2.154818 10.292725 3.708992 4.536612 4.541694 6.654814 6.650868 4.858573 4.740630 6.975715 6.910508 3.049019 2.539813 8.859532 9.172851 2.518471 3.063718 10.300354 8.946380 0.000000 3.416201 4.472829 5.497777 5.165558 6.588442 4.220331 7.667627 2.793366 9.067194 2.159799 9.677904 1.097153 9.911835 2.145957 10.856006 4.255373 5.021209 5.309986 6.743054 6.953408 4.831898 4.399071 7.779883 7.534031 2.545514 3.131502 9.176496 9.798942 3.060221 2.496412 10.694738 9.215862 1.759218 0.000000 9.381724 9.255939 9.168040 4.167501 3.237548 5.133312 2.828591 6.273168 2.847492 7.237124 2.163311 8.483357 1.095363 9.579723 2.155102 9.171885 4.918789 3.855008 4.059998 2.674413 4.771141 5.727934 2.315847 3.851767 6.963838 6.030835 3.831354 3.250283 6.859815 7.663365 3.059987 2.492816 8.309653 9.011855 0.000000 10.446512 10.135991 9.877776 5.446566 4.356304 6.604001 3.397704 7.780205 2.779200 8.572703 2.157749 9.854572 1.097316 10.812430 2.162218 10.081113 5.976166 5.196607 5.011937 4.053528 6.373863 7.092252 2.957723 4.209772 8.548873 7.570086 3.774101 2.606370 8.051547 8.946431 2.523073 3.058583 9.698963 10.474779 1.754863 0.000000 2.148917 2.517816 3.973721 5.837243 7.173233 5.308922 7.993721 4.251928 9.356460 2.829852 10.291321 2.158902 10.739219 1.099047 11.899872 2.588004 5.231562 6.166640 7.146935 7.850847 6.232831 5.205217 8.258291 7.530239 4.420990 4.765305 9.298207 9.952980 3.146055 2.631942 11.230824 9.965993 3.058703 2.470045 9.954493 11.162001 0.000000 2.069939 3.771249 4.348318 6.551796 8.022541 6.032890 8.798408 4.692501 10.259892 3.492658 11.119496 2.142441 11.348791 1.094037 12.465462 3.177503 6.065472 6.605748 8.199812 8.600316 6.837580 6.201999 8.860082 8.402576 4.802058 4.847424 10.362799 10.813965 3.796996 3.780829 12.125302 10.831504 2.471032 2.402168 10.458650 11.733970 1.745985 0.000000 11.424866 11.187462 11.413616 5.930883 4.800268 6.451585 4.805842 7.718109 4.267204 8.897334 2.808985 10.172041 2.177134 11.401351 1.095316 11.257274 6.823337 5.844239 5.248385 3.893856 5.769213 6.846825 4.667104 5.884574 8.137533 7.601726 4.897305 4.793705 8.744641 9.182039 3.079455 2.599981 10.079718 10.496306 2.519122 3.078220 11.674424 12.261966 0.000000 12.327403 11.940541 12.003261 6.903282 5.629491 7.688175 5.172236 8.999921 4.231884 10.028297 2.813680 11.354827 2.178999 12.469267 1.095210 12.023078 7.634332 6.815493 6.030340 4.956968 7.165675 8.038983 5.024735 6.135880 9.543672 8.884790 4.864550 4.389203 9.721359 10.292828 2.553017 3.158910 11.265194 11.790717 3.073573 2.524497 12.734935 13.380307 1.767517 0.000000 11.785731 11.744092 11.621616 6.567352 5.586532 7.319736 5.219027 8.437066 4.755634 9.556994 3.503663 10.742872 2.184347 11.931247 1.094298 11.638949 7.389068 6.220876 6.254435 4.820880 6.726182 7.889645 4.746993 6.228327 8.975241 8.122994 5.621841 4.939780 9.267745 9.994085 3.752162 3.786281 10.497564 11.178323 2.497203 2.510381 12.332988 12.759380 1.768141 1.768739 0.000000 3.224503 1.011618 2.435713 5.218860 6.118003 5.523636 6.384026 5.293342 7.538204 3.953315 8.826681 4.487956 9.495518 3.813327 10.883327 2.037630 4.181443 5.716690 5.961598 7.118423 6.619949 5.293357 6.823904 5.548263 6.000167 5.832765 7.330038 7.880324 3.336053 3.617122 9.602025 8.776594 5.144274 5.284575 8.950859 9.687796 3.486350 4.758411 10.899494 11.526913 11.444780 0.000000 2.644399 1.009200 3.203255 5.017623 6.122625 4.851720 6.760854 4.327427 8.005472 2.876018 9.106536 3.210257 9.736038 2.572038 11.005088 2.043460 4.173552 5.551236 5.950624 6.980687 5.914222 4.567388 7.188632 6.136068 4.808954 4.992768 7.820357 8.535097 2.707159 2.359602 9.957819 8.870956 4.084505 3.814448 9.090458 10.090006 1.993115 3.540389 10.867398 11.731795 11.548998 1.678536 0.000000 3.149494 2.460546 1.012900 6.336996 7.319496 6.910604 7.249546 6.487530 8.471517 5.163741 9.822423 5.310502 10.244916 4.401785 11.701740 2.041199 5.301109 6.480806 7.435705 8.313590 7.972583 6.979311 7.407383 6.335913 7.308794 6.681484 8.470905 8.577188 4.326254 5.249397 10.620163 9.972114 5.586809 6.282259 9.648529 10.231480 4.511829 5.085917 11.883038 12.373347 12.112131 2.281088 3.453777 0.000000 2.456035 3.192400 1.011468 6.375857 7.558748 6.888244 7.541941 6.198909 8.908845 4.957558 10.136543 4.768139 10.326918 3.912889 11.729221 2.018137 5.482592 6.264442 7.880765 8.438305 7.875404 7.185000 7.479717 6.765459 7.005142 6.145373 9.093472 9.029302 4.152146 5.357936 11.029281 10.282534 4.741355 5.786410 9.598462 10.309601 4.410408 4.392622 11.909309 12.500761 12.002465 3.427779 4.021814 1.680943 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:-4.6667,.3612,.8622;-4.0536,1.5171,-1.1452;-4.0196,2.5847,.9164;.7686,-.5009,-.0781;2.1353,-.1221,-.656;.207,-1.8036,-.659;2.6977,1.1746,-.0654;-1.1095,-2.2668,-.0196;4.0314,1.6267,-.681;-2.2965,-1.3291,-.2649;5.1858,.6187,-.5673;-3.5976,-1.8429,.3577;5.5401,.2195,.869;-4.8043,-.9147,.1635;6.7538,-.7101,.9391;-4.2663,1.4039,.2204;.0658,.3213,-.2546;.8545,-.6035,1.012;2.0536,-.0179,-1.7463;2.8367,-.9455,-.4779;.9575,-2.5941,-.5354;.0621,-1.6842,-1.7409;2.8107,1.0539,1.0185;1.9616,1.9759,-.2047;-1.362,-3.2629,-.4038;-.9615,-2.3832,1.0622;3.8698,1.8569,-1.7415;4.3372,2.5667,-.205;-2.0722,-.3364,.1376;-2.4358,-1.2023,-1.347;6.0747,1.0527,-1.0421;4.949,-.2858,-1.1404;-3.4454,-2.004,1.4323;-3.8469,-2.8205,-.0733;4.6815,-.2732,1.338;5.7348,1.1253,1.457;-5.0008,-.8041,-.9122;-5.6862,-1.4168,.5722;6.5723,-1.6336,.3789;7.6414,-.2323,.511;6.989,-.9877,1.9712;-3.4419,2.2711,-1.4289;-3.8575,.6583,-1.6378;-4.175,3.436,.3901;-4.4605,2.6106,1.8263; 0.8469003 0.1372293 0.1251467 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= 539 538 539 539 539 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 3.08D-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= 540 540 540 540 540 MxSgAt= 45 MxSgA2= 45. 1 5.23357698e-01 8.63870103e-01 -1.23835226e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005356769 -0.000372110 0.007188117 0.000119740 0.001880854 -0.007597164 0.007075211 -0.000038218 0.006194765 0.000504277 0.001082226 0.000912836 -0.000414968 -0.001172440 -0.000865416 -0.000577209 -0.001610429 -0.001238484 0.000352209 0.001910191 0.001703612 -0.002054935 -0.001457539 -0.000020819 0.002426301 0.001987586 -0.000920827 0.001651007 0.001145008 -0.000075060 0.000853990 -0.000900696 -0.002552721 -0.001818952 -0.001951923 -0.000236442 -0.000831866 -0.000071856 0.002357992 -0.008205229 -0.001214958 -0.005369385 0.000246942 -0.003173611 0.000369391 0.002356291 0.000994237 -0.000605256 0.000178614 0.001112962 -0.000096270 -0.000315678 -0.000701082 0.001542041 0.000285611 0.000664577 -0.001475966 -0.000062118 -0.001156495 0.000167025 0.000083947 -0.001814032 -0.000171811 0.000291569 0.001078785 -0.001542021 -0.000131218 -0.000802544 0.001100204 -0.000057370 0.001770684 0.000082184 -0.001552654 -0.000201596 -0.000922390 0.000183815 -0.000585331 0.001734490 -0.000186130 0.000922003 -0.001693379 0.001552147 0.000210171 0.001164820 0.000457805 0.000722846 0.000695323 0.000073996 0.000614044 -0.001108404 0.001627253 -0.000670375 -0.000601101 -0.001264959 -0.000308802 -0.000475870 0.000007696 -0.000435297 0.001870358 -0.001440509 -0.000283776 -0.001323125 -0.001303981 0.000401268 0.000327648 0.001415076 0.000837479 0.000923715 0.001799255 0.001095992 -0.000332686 -0.000793845 0.000595001 0.000838616 -0.001849029 -0.000487433 -0.001562262 0.002129043 -0.000180379 -0.001186886 -0.000105816 -0.001246878 0.002115763 0.003188176 0.000594925 -0.000066956 -0.001339612 -0.001414911 -0.001857636 0.002455390 0.002472890 -0.000806112 -0.001652514 0.000158981 0.003415549 0.008205229 0.001978539 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -677.381315205960 -677.381318345136 -0.000003139177 -677.381318368575 -0.000000023439 -677.381318375657 -0.000000007082 -677.381318376160 -0.000000000502 -677.381318376211 -0.000000000052 -677.381318376222 -0.000000000010 -677.381318376 7 6.740487692261e+02 -3.761596180727e+03 1.315253873298e+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) PT45588S Mon Oct 7 16:08:49 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 -0.327630 -0.445408 -0.439071 0.020542 -0.352737 -0.412467 -0.194459 -0.564587 -0.510471 0.164022 -0.099763 -0.407458 -0.211341 -0.451540 -0.599729 0.070995 0.141195 0.142305 0.142557 0.148800 0.145315 0.154488 0.149766 0.140309 0.147678 0.154712 0.145024 0.143649 0.154328 0.151640 0.135069 0.139839 0.152633 0.149115 0.142329 0.139495 0.128684 0.153950 0.140056 0.141357 0.142607 0.290281 0.283171 0.279337 0.281411 -0.00000 -14.31933 -14.31437 -14.27109 -10.26710 -10.18098 -10.15351 -10.15321 -10.15232 -10.15215 -10.15172 -10.15091 -10.15065 -10.15064 -10.15020 -10.14996 -10.14816 -0.97502 -0.86821 -0.86293 -0.80705 -0.79376 -0.77093 -0.74556 -0.71569 -0.68081 -0.64927 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0.28066 0.28323 0.28608 0.28994 0.29144 0.29791 0.30188 0.30334 0.30381 0.31079 0.31336 0.32151 0.32364 0.32531 0.32819 0.33193 0.33898 0.34593 0.35014 0.35588 0.36380 0.37060 0.38135 0.39678 0.41024 0.41917 0.42258 0.42852 0.43449 0.44579 0.45033 0.46058 0.46854 0.47184 0.47686 0.48203 0.49565 0.49990 0.51707 0.52515 0.52964 0.53697 0.54202 0.55647 0.56778 0.57174 0.58133 0.58431 0.59345 0.60079 0.60874 0.62057 0.63281 0.63580 0.63827 0.64342 0.64755 0.65387 0.66169 0.66538 0.66886 0.67368 0.67552 0.67928 0.68411 0.68784 0.69130 0.69710 0.69924 0.70201 0.70584 0.70802 0.71268 0.72206 0.72771 0.72899 0.73170 0.74050 0.74115 0.74802 0.75217 0.75668 0.76390 0.76458 0.76975 0.77599 0.77936 0.78591 0.79470 0.79910 0.80007 0.80931 0.81674 0.82508 0.83861 0.84575 0.85025 0.86443 0.86644 0.87713 0.88873 0.90164 0.90773 0.92455 0.94854 0.95860 0.96494 0.97766 0.98987 0.99962 1.00916 1.02787 1.04242 1.05327 1.06087 1.06836 1.08907 1.09842 1.11189 1.12796 1.13551 1.15055 1.15466 1.19254 1.19514 1.20845 1.23535 1.24007 1.25376 1.26811 1.27088 1.28179 1.29470 1.29661 1.32497 1.33406 1.34247 1.35903 1.37004 1.41171 1.43092 1.44121 1.46406 1.47313 1.49055 1.50252 1.52179 1.52885 1.54636 1.54806 1.56241 1.56608 1.56895 1.57851 1.57903 1.58438 1.58979 1.59159 1.59924 1.60698 1.60864 1.61013 1.62120 1.62416 1.62614 1.63718 1.64140 1.64877 1.65430 1.65987 1.66448 1.67466 1.67579 1.68021 1.68536 1.68932 1.69749 1.70836 1.71298 1.72419 1.72805 1.73499 1.74281 1.74432 1.75283 1.76049 1.76147 1.77408 1.78136 1.78827 1.79232 1.80366 1.80465 1.81638 1.82582 1.82908 1.83548 1.85601 1.86373 1.86747 1.87523 1.90016 1.90515 1.92384 1.93595 1.94033 1.95638 1.97937 1.98549 2.00375 2.01084 2.02357 2.05462 2.05640 2.06755 2.07784 2.08666 2.10072 2.11278 2.12073 2.13424 2.14238 2.14693 2.17474 2.17910 2.19370 2.20597 2.22445 2.24047 2.25183 2.25801 2.27630 2.28092 2.28399 2.30624 2.31536 2.32330 2.33030 2.33975 2.36015 2.36915 2.37241 2.38087 2.39004 2.40295 2.41178 2.43242 2.44014 2.45372 2.45487 2.47138 2.49508 2.51727 2.52624 2.53155 2.53767 2.54344 2.54861 2.55267 2.56038 2.56535 2.57033 2.57852 2.58823 2.59069 2.59932 2.61010 2.62109 2.62763 2.63718 2.63850 2.64949 2.65267 2.65938 2.66221 2.67429 2.67501 2.67913 2.69370 2.70714 2.71222 2.72281 2.73511 2.73983 2.74512 2.75148 2.76279 2.77246 2.78026 2.79049 2.80131 2.80316 2.81280 2.81682 2.82484 2.82988 2.83716 2.84451 2.85377 2.87178 2.87709 2.89926 2.91740 2.93358 2.94429 2.95184 2.96634 2.97291 2.98833 2.99305 3.00497 3.01715 3.01858 3.02854 3.05060 3.07806 3.08728 3.09551 3.10999 3.18562 3.22946 3.27118 3.33623 3.38966 3.39719 3.43555 3.46705 3.47629 3.49269 3.56115 3.68046 3.78824 3.79543 3.81542 3.81799 3.82103 3.82345 3.83835 3.85095 3.85720 3.87338 3.87636 3.88064 3.89522 3.99223 4.00610 4.02905 4.05544 4.06850 4.10023 4.12863 4.16715 4.21772 4.26003 4.30267 4.34038 4.37537 4.40889 4.43671 4.68419 4.76577 4.79198 5.09833 5.13664 23.84622 23.86202 23.88675 23.89560 23.90700 23.91274 23.92072 23.92867 23.94503 23.94895 23.95390 23.96170 23.98391 35.53539 35.67165 35.71224 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 -0.328619 -0.442817 -0.439348 -0.026623 -0.335500 -0.363984 -0.205272 -0.578615 -0.513366 0.152513 -0.100905 -0.392335 -0.212643 -0.457595 -0.601155 0.059423 0.141912 0.141995 0.143749 0.149094 0.144462 0.152503 0.151449 0.141733 0.148484 0.153617 0.146171 0.145103 0.154503 0.152248 0.136179 0.141933 0.153958 0.150286 0.144644 0.140003 0.133489 0.157246 0.140802 0.142245 0.143619 0.290334 0.283828 0.279512 0.281742 -0.00000 4.55881455e-01 8.11829937e-01 -1.30290553e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1587 2.0635 -3.3117 4.0703 -121.5441 -94.8049 -106.4044 -7.5878 11.7284 -0.3637 -13.9596 12.7796 1.1801 -7.5878 11.7284 -0.3637 57.9734 54.1171 -7.1691 -61.4109 37.4592 -37.3494 -4.1979 8.7842 0.7543 -7.6295 -11019.7346 -1334.5140 -486.7633 -41.4343 129.6416 -231.2268 15.0298 27.2754 8.4642 -1728.1978 -1831.1996 -313.9023 68.3098 -26.2865 -34.2684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -677.3813184 3.574E-9 4.459E-6 -5.8586248,6.5813177,-0.7226929,9.5529318,7.568652,-4.4373632 C01 [X(C13H29N3)] 1.031933 0.4945548 -1.1202627 0.000009393 0.000006039 0.000014657 -0.000005159 0.000006515 0.000010368 -0.000007297 0.000004668 -0.000001929 -0.000000178 -0.000001821 -0.000001220 0.000001893 0.000001418 0.000001676 0.000002353 -0.000000104 -0.000001662 -0.000000311 -0.000000440 -0.000001488 -0.000001969 0.000000622 0.000002637 0.000001250 0.000002137 -0.000000760 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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:-2.8452,3.3892,1.4864;-1.3849,4.1582,-.2508;-.7667,4.2825,1.9838;.1901,-.9389,-.3091;1.4301,-1.5705,-.9484;-1.0949,-1.1897,-1.1065;2.7102,-1.3265,-.1432;-2.3707,-.6634,-.4343;3.9867,-1.8785,-.7973;-2.4315,.8619,-.2986;3.9864,-3.3905,-1.0722;-3.7331,1.3495,.3435;3.7836,-4.2612,.1722;-3.819,2.8707,.5285;3.885,-5.7574,-.1336;-1.7418,3.9034,1.0647;.356,.1384,-.1957;.0647,-1.3394,.7059;1.5594,-1.1721,-1.9637;1.2622,-2.648,-1.0604;-1.2006,-2.2694,-1.2693;-.9968,-.7371,-2.1021;2.5899,-1.7567,.8581;2.8351,-.2468,.0053;-3.2422,-1.0011,-1.0085;-2.4645,-1.1163,.5616;4.1544,-1.3498,-1.744;4.8429,-1.6381,-.1546;-1.5828,1.2139,.296;-2.3241,1.315,-1.2934;4.9423,-3.6595,-1.5388;3.2118,-3.6355,-1.8087;-3.8569,.8673,1.3212;-4.5844,1.0326,-.272;2.8045,-4.0498,.6155;4.5301,-3.988,.9286;-3.7621,3.3544,-.4568;-4.8146,3.1086,.9144;3.1314,-6.0585,-.8692;4.8682,-6.0099,-.5448;3.7334,-6.363,.7652;-.3919,4.2462,-.4226;-1.8476,3.6008,-.9534;-.1839,5.0602,1.6981;-1.1264,4.3976,2.9221; Gaussian 16 GINC-HAMILTON18 APULGAR Optimization CONF1010 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:-2.8452,3.3892,1.4864;-1.3849,4.1582,-.2508;-.7667,4.2825,1.9838;.1901,-.9389,-.3091;1.4301,-1.5705,-.9484;-1.0949,-1.1897,-1.1065;2.7102,-1.3265,-.1432;-2.3707,-.6634,-.4343;3.9867,-1.8785,-.7973;-2.4315,.8619,-.2986;3.9864,-3.3905,-1.0722;-3.7331,1.3495,.3435;3.7836,-4.2612,.1722;-3.819,2.8707,.5285;3.885,-5.7574,-.1336;-1.7418,3.9034,1.0647;.356,.1384,-.1957;.0647,-1.3394,.7059;1.5594,-1.1721,-1.9637;1.2622,-2.648,-1.0604;-1.2006,-2.2694,-1.2693;-.9968,-.7371,-2.1021;2.5899,-1.7567,.8581;2.8351,-.2468,.0053;-3.2422,-1.0011,-1.0085;-2.4645,-1.1163,.5616;4.1544,-1.3498,-1.744;4.8429,-1.6381,-.1546;-1.5828,1.2139,.296;-2.3241,1.315,-1.2934;4.9423,-3.6595,-1.5388;3.2118,-3.6355,-1.8087;-3.8569,.8673,1.3212;-4.5844,1.0326,-.272;2.8045,-4.0498,.6155;4.5301,-3.988,.9286;-3.7621,3.3544,-.4568;-4.8146,3.1086,.9144;3.1314,-6.0585,-.8692;4.8682,-6.0099,-.5448;3.7334,-6.363,.7652;-.3919,4.2462,-.4226;-1.8476,3.6008,-.9534;-.1839,5.0602,1.6981;-1.1264,4.3976,2.9221; Optimization CONF1010 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 1.4611 1.2883 1.3867 1.0116 1.0092 1.3926 1.0129 1.0115 1.5315 1.5329 1.0959 1.0983 1.5318 1.0983 1.0962 1.5351 1.097 1.0981 1.5369 1.0964 1.097 1.5325 1.097 1.0981 1.5368 1.0972 1.0972 1.5311 1.0944 1.0984 1.5323 1.0972 1.0966 1.5348 1.0972 1.0972 1.5304 1.0954 1.0973 1.099 1.094 1.0953 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 3 119.8579 115.453 116.1708 112.3254 115.197 113.212 112.2703 113.2112 109.0249 109.1355 109.9735 108.9876 106.2703 113.0498 109.3683 108.9011 109.2541 109.772 106.2694 114.3788 108.6052 109.2272 108.8042 109.2683 106.2413 114.4039 109.0146 108.8478 109.8095 108.4564 105.9655 114.3908 108.9968 109.071 108.7384 109.082 106.2487 115.4246 108.7256 108.6708 108.6515 108.6946 106.2943 112.8167 109.7217 109.0583 109.2056 109.3655 106.4735 114.4472 108.4862 109.8844 108.7457 108.9635 105.9662 114.4382 109.2473 109.4103 108.7728 108.0906 106.5877 112.6126 109.7108 109.1627 109.1966 109.6393 106.323 113.1738 113.393 107.3417 108.982 107.9959 105.5245 110.936 111.0912 111.5748 107.5866 107.7072 107.7679 127.1797 119.495 113.3195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 98.0961 -26.7017 -142.8433 6.8218 -174.1182 -158.9394 21.9516 -24.2987 156.5923 -149.9741 29.2103 -18.8654 160.3191 -179.5718 58.4603 -57.2773 57.6758 -64.2922 179.9703 -58.0033 -179.9713 64.2911 175.4408 53.708 -61.7562 -62.3342 175.9329 60.4687 53.7893 -67.9435 176.5923 -176.7006 59.9344 -55.2197 -54.6686 -178.0337 66.8123 61.493 -61.872 -177.0261 65.3428 -172.7096 -57.107 -173.0335 -51.0859 64.5167 -57.4379 64.5098 -179.8876 -58.6159 63.7305 179.0239 64.3203 -173.3334 -58.0399 179.6883 -57.9653 57.3281 178.5373 -59.4615 56.8055 56.4485 178.4497 -65.2834 -59.0189 62.9823 179.2492 -58.5366 179.8479 64.4219 179.0775 57.462 -57.964 63.8108 -57.8046 -173.2307 178.5918 56.3779 -59.9583 56.3004 -65.9136 177.7503 -59.85 177.9361 61.5999 -176.1101 62.0474 -54.092 -54.6371 -176.4796 67.381 60.4352 -61.4072 -177.5466 -65.9249 61.2291 175.3924 56.5471 -176.2988 -62.1356 171.9029 -60.943 53.2202 -59.658 59.9651 -179.7551 62.4753 -177.9016 -57.6218 178.5937 -61.7833 58.4966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00174 0.00185 0.00225 0.00248 0.00274 0.00293 0.00295 0.00341 0.00389 0.00403 0.00477 0.00512 0.00898 0.01108 0.01436 0.01936 0.03099 0.03222 0.03337 0.03396 0.03520 0.03643 0.03720 0.03746 0.03756 0.03773 0.03787 0.03810 0.03827 0.03849 0.03883 0.03914 0.03931 0.04006 0.04129 0.04155 0.04402 0.04481 0.04531 0.04657 0.05093 0.06650 0.06926 0.06973 0.07065 0.07105 0.07202 0.07255 0.07320 0.07426 0.07491 0.07572 0.09310 0.09597 0.09868 0.10141 0.10671 0.11291 0.11649 0.11919 0.12468 0.12536 0.12910 0.12915 0.13381 0.13598 0.13741 0.14435 0.14924 0.15240 0.15611 0.16547 0.17398 0.18741 0.19504 0.20901 0.21542 0.21932 0.22349 0.22680 0.22904 0.23043 0.23927 0.25886 0.26777 0.27005 0.27288 0.27603 0.28135 0.28715 0.29536 0.29894 0.30664 0.31530 0.31659 0.31718 0.31816 0.31839 0.31878 0.31927 0.31950 0.32007 0.32037 0.32132 0.32238 0.32371 0.32509 0.32608 0.32686 0.32705 0.32911 0.33005 0.33041 0.33152 0.33347 0.33478 0.33607 0.33741 0.33965 0.34005 0.34368 0.40276 0.43177 0.45805 0.46166 0.46388 0.46635 0.54258 0.74093 Angle between quadratic step and forces= 77.82 degrees. 1 2 0.00029824 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 2.76107 2.43446 2.62041 1.91168 1.90711 2.63171 1.91410 1.91140 2.89409 2.89677 2.07096 2.07547 2.89473 2.07546 2.07154 2.90092 2.07308 2.07502 2.90432 2.07193 2.07302 2.89598 2.07303 2.07503 2.90410 2.07335 2.07339 2.89345 2.06821 2.07563 2.89562 2.07337 2.07220 2.90035 2.07336 2.07332 2.89210 2.06994 2.07363 2.07690 2.06743 2.06985 2.06965 2.06792 2.09192 2.01504 2.02756 1.96045 2.01057 1.97592 1.95949 1.97591 1.90284 1.90477 1.91940 1.90219 1.85477 1.97309 1.90884 1.90068 1.90684 1.91588 1.85475 1.99629 1.89552 1.90637 1.89899 1.90709 1.85426 1.99672 1.90266 1.89975 1.91654 1.89292 1.84945 1.99650 1.90235 1.90365 1.89784 1.90384 1.85439 2.01454 1.89762 1.89666 1.89633 1.89708 1.85518 1.96902 1.91500 1.90343 1.90600 1.90879 1.85831 1.99748 1.89344 1.91785 1.89797 1.90177 1.84946 1.99732 1.90672 1.90957 1.89844 1.88654 1.86031 1.96546 1.91482 1.90525 1.90584 1.91357 1.85569 1.97525 1.97908 1.87347 1.90209 1.88488 1.84175 1.93620 1.93891 1.94735 1.87774 1.87985 1.88090 2.21970 2.08558 1.97780 1.71210 -0.46603 -2.49309 0.11906 -3.03894 -2.77402 0.38313 -0.42409 2.73305 -2.61754 0.50982 -0.32926 2.79810 -3.13412 1.02032 -0.99968 1.00663 -1.12211 3.14107 -1.01235 -3.14109 1.12209 3.06202 0.93738 -1.07785 -1.08794 3.07061 1.05538 0.93880 -1.18584 3.08212 -3.08401 1.04605 -0.96377 -0.95415 -3.10727 1.16609 1.07326 -1.07987 -3.08969 1.14045 -3.01435 -0.99670 -3.02001 -0.89162 1.12603 -1.00248 1.12591 -3.13963 -1.02304 1.11231 3.12456 1.12260 -3.02524 -1.01299 3.13615 -1.01169 1.00056 3.11606 -1.03780 0.99144 0.98521 3.11453 -1.13941 -1.03007 1.09925 3.12849 -1.02166 3.13894 1.12437 3.12549 1.00290 -1.01166 1.11371 -1.00888 -3.02345 3.11702 0.98398 -1.04647 0.98263 -1.15041 3.10233 -1.04458 3.10557 1.07512 -3.07370 1.08293 -0.94408 -0.95360 -3.08015 1.17602 1.05479 -1.07176 -3.09877 -1.15061 1.06865 3.06117 0.98693 -3.07699 -1.08447 3.00027 -1.06366 0.92887 -1.04123 1.04659 -3.13732 1.09040 -3.10497 -1.00569 3.11705 -1.07832 1.02096 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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0.00007 0.00008 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 -0.00011 -0.00011 -0.00013 -0.00011 -0.00011 -0.00013 -0.00013 -0.00013 -0.00015 0.00010 0.00010 0.00009 0.00011 0.00011 0.00010 0.00010 0.00010 0.00009 -0.00024 -0.00023 -0.00024 -0.00023 -0.00022 -0.00023 -0.00022 -0.00021 -0.00022 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 -0.00008 -0.00010 -0.00006 -0.00008 -0.00010 -0.00005 -0.00008 -0.00010 -0.00006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00007 0.00007 0.00005 0.00010 0.00002 0.00001 0.00005 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00008 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00008 0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00002 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 -0.00008 -0.00006 0.00000 -0.00012 -0.00003 0.00009 -0.00018 -0.00006 0.00004 -0.00007 0.00010 -0.00002 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 -0.00021 -0.00020 -0.00019 -0.00022 -0.00021 -0.00020 -0.00022 -0.00021 -0.00020 0.00008 0.00007 0.00008 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 -0.00011 -0.00011 -0.00013 -0.00011 -0.00011 -0.00013 -0.00013 -0.00013 -0.00015 0.00010 0.00010 0.00009 0.00011 0.00011 0.00010 0.00010 0.00010 0.00009 -0.00024 -0.00023 -0.00024 -0.00023 -0.00022 -0.00023 -0.00022 -0.00021 -0.00022 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 -0.00008 -0.00010 -0.00006 -0.00008 -0.00010 -0.00005 -0.00008 -0.00010 -0.00006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00007 0.00007 0.00005 0.00010 0.00002 0.00001 0.00005 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 2.76115 2.43446 2.62042 1.91169 1.90711 2.63171 1.91410 1.91139 2.89409 2.89677 2.07096 2.07546 2.89473 2.07546 2.07154 2.90093 2.07308 2.07501 2.90432 2.07192 2.07302 2.89598 2.07303 2.07503 2.90411 2.07335 2.07339 2.89344 2.06821 2.07563 2.89561 2.07337 2.07219 2.90030 2.07336 2.07333 2.89210 2.06993 2.07362 2.07688 2.06743 2.06984 2.06964 2.06792 2.09192 2.01501 2.02757 1.96036 2.01060 1.97595 1.95949 1.97592 1.90283 1.90478 1.91940 1.90219 1.85476 1.97309 1.90884 1.90069 1.90685 1.91589 1.85474 1.99631 1.89551 1.90638 1.89898 1.90709 1.85425 1.99673 1.90267 1.89975 1.91653 1.89292 1.84944 1.99651 1.90234 1.90365 1.89784 1.90384 1.85438 2.01453 1.89762 1.89667 1.89633 1.89709 1.85518 1.96901 1.91500 1.90343 1.90601 1.90879 1.85831 1.99749 1.89345 1.91784 1.89796 1.90178 1.84945 1.99738 1.90672 1.90956 1.89843 1.88653 1.86028 1.96547 1.91482 1.90525 1.90583 1.91356 1.85568 1.97525 1.97904 1.87344 1.90215 1.88489 1.84176 1.93620 1.93891 1.94735 1.87774 1.87984 1.88090 2.21973 2.08557 1.97778 1.71206 -0.46611 -2.49314 0.11907 -3.03906 -2.77404 0.38322 -0.42427 2.73299 -2.61750 0.50975 -0.32917 2.79808 -3.13408 1.02036 -0.99963 1.00667 -1.12207 3.14112 -1.01230 -3.14104 1.12215 3.06181 0.93718 -1.07804 -1.08816 3.07040 1.05518 0.93858 -1.18605 3.08191 -3.08393 1.04613 -0.96368 -0.95407 -3.10720 1.16617 1.07332 -1.07981 -3.08962 1.14034 -3.01446 -0.99683 -3.02012 -0.89173 1.12590 -1.00261 1.12578 -3.13978 -1.02294 1.11241 3.12465 1.12271 -3.02513 -1.01289 3.13625 -1.01159 1.00066 3.11582 -1.03803 0.99120 0.98498 3.11431 -1.13964 -1.03029 1.09904 3.12827 -1.02161 3.13899 1.12443 3.12554 1.00295 -1.01160 1.11377 -1.00883 -3.02338 3.11693 0.98388 -1.04653 0.98255 -1.15051 3.10228 -1.04466 3.10547 1.07506 -3.07371 1.08292 -0.94409 -0.95360 -3.08015 1.17602 1.05478 -1.07177 -3.09879 -1.15057 1.06868 3.06125 0.98700 -3.07695 -1.08437 3.00029 -1.06365 0.92892 -1.04123 1.04659 -3.13732 1.09040 -3.10496 -1.00568 3.11704 -1.07832 1.02095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001132 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.744270e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 14 16 16 42 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 1.4611 1.2883 1.3867 1.0116 1.0092 1.3926 1.0129 1.0115 1.5315 1.5329 1.0959 1.0983 1.5318 1.0983 1.0962 1.5351 1.097 1.0981 1.5369 1.0964 1.097 1.5325 1.097 1.0981 1.5368 1.0972 1.0972 1.5311 1.0944 1.0984 1.5323 1.0972 1.0966 1.5348 1.0972 1.0972 1.5304 1.0954 1.0973 1.099 1.094 1.0953 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 3 119.8579 115.453 116.1708 112.3254 115.197 113.212 112.2703 113.2112 109.0249 109.1355 109.9735 108.9876 106.2703 113.0498 109.3683 108.9011 109.2541 109.772 106.2694 114.3788 108.6052 109.2272 108.8042 109.2683 106.2413 114.4039 109.0146 108.8478 109.8095 108.4564 105.9655 114.3908 108.9968 109.071 108.7384 109.082 106.2487 115.4246 108.7256 108.6708 108.6515 108.6946 106.2943 112.8167 109.7217 109.0583 109.2056 109.3655 106.4735 114.4472 108.4862 109.8844 108.7457 108.9635 105.9662 114.4382 109.2473 109.4103 108.7728 108.0906 106.5877 112.6126 109.7108 109.1627 109.1966 109.6393 106.323 113.1738 113.393 107.3417 108.982 107.9959 105.5245 110.936 111.0912 111.5748 107.5866 107.7072 107.7679 127.1797 119.495 113.3195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.0961 -26.7017 -142.8433 6.8218 -174.1182 -158.9394 21.9516 -24.2987 156.5923 -149.9741 29.2103 -18.8654 160.3191 -179.5718 58.4603 -57.2773 57.6758 -64.2922 179.9703 -58.0033 -179.9713 64.2911 175.4408 53.708 -61.7562 -62.3342 175.9329 60.4687 53.7893 -67.9435 176.5923 -176.7006 59.9344 -55.2197 -54.6686 -178.0337 66.8123 61.493 -61.872 -177.0261 65.3428 -172.7096 -57.107 -173.0335 -51.0859 64.5167 -57.4379 64.5098 -179.8876 -58.6159 63.7305 179.0239 64.3203 -173.3334 -58.0399 179.6883 -57.9653 57.3281 178.5373 -59.4615 56.8055 56.4485 178.4497 -65.2834 -59.0189 62.9823 179.2492 -58.5366 179.8479 64.4219 179.0775 57.462 -57.964 63.8108 -57.8046 -173.2307 178.5918 56.3779 -59.9583 56.3004 -65.9136 177.7503 -59.85 177.9361 61.5999 -176.1101 62.0474 -54.092 -54.6371 -176.4796 67.381 60.4352 -61.4072 -177.5466 -65.9249 61.2291 175.3924 56.5471 -176.2988 -62.1356 171.9029 -60.943 53.2202 -59.658 59.9651 -179.7551 62.4753 -177.9016 -57.6218 178.5937 -61.7833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 542 A 526 A 526 808 542 64 64 1094.9474371793 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 -0.0401866292 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.396146 0.000000 2.316395 2.321890 0.000000 5.582937 5.335158 5.782378 0.000000 6.986104 6.420962 6.905192 1.531485 0.000000 5.545551 5.423640 6.293072 1.532906 2.558465 0.000000 7.467012 6.845665 6.933537 2.555187 1.531827 3.927524 0.000000 4.509738 4.924697 5.734273 2.578556 3.941247 1.535100 5.132251 0.000000 8.924105 8.099057 8.263632 3.941583 2.579528 5.137418 1.536900 6.482686 0.000000 3.121703 3.458759 4.436437 3.180460 4.609849 2.578377 5.590185 1.532486 6.996565 0.000000 9.959013 9.300975 9.529223 4.583122 3.140424 5.537538 2.598422 6.946710 1.536786 7.737596 0.000000 2.501070 3.708913 4.482580 4.588466 6.070810 3.938294 6.993904 2.552014 8.444998 1.531149 9.168594 0.000000 10.207731 9.888326 9.847978 4.917653 3.746300 5.905018 3.140772 7.154562 2.580452 8.068173 1.532294 9.381428 0.000000 1.461098 2.861730 3.664422 5.593441 7.032657 5.155601 7.790871 3.938766 9.232633 2.577688 10.133526 1.534799 10.430261 0.000000 11.470857 11.229607 11.265924 6.074657 4.921431 6.827145 4.584003 8.072990 3.936583 9.150962 2.548235 10.429362 1.530432 11.585902 0.000000 1.288260 1.386660 1.392640 5.391364 6.639048 5.574199 6.973589 4.847416 8.349447 3.403661 9.517309 3.317816 9.898862 2.380883 11.243975 0.000000 4.862616 4.380886 4.815012 1.095906 2.154224 2.167598 2.773268 2.852134 4.196674 2.881681 5.138216 4.298681 5.589354 5.041840 6.871560 4.490465 0.000000 5.606833 5.765387 5.824969 1.098289 2.157412 2.156753 2.778471 2.772709 4.234692 3.476421 4.769525 4.667438 4.759442 5.730530 5.900689 5.556859 1.755472 0.000000 7.218723 6.325763 7.123678 2.160399 1.098288 2.789370 2.159234 4.247805 2.784112 4.778806 3.406779 6.300238 4.364832 7.175123 5.457324 6.769787 2.508283 3.064108 0.000000 7.733324 7.347515 7.836763 2.152858 1.096212 2.772092 2.164314 4.186684 2.843329 5.151932 2.823631 6.550091 3.237202 7.667978 4.172134 7.513970 3.054949 2.503166 1.755706 0.000000 6.505283 6.510371 7.327955 2.150886 2.740876 1.097028 4.177558 2.155378 5.223461 3.501734 5.310477 4.702237 5.557714 6.042191 6.270560 6.621442 3.061600 2.523350 3.050272 2.500493 0.000000 5.772402 5.248012 6.476438 2.159660 2.813436 1.098052 4.233956 2.162113 5.276432 2.804919 5.738754 4.221656 6.359571 5.282111 7.273947 5.667238 2.496160 3.061706 2.596653 3.136802 1.755846 0.000000 7.511018 7.212085 7.000418 2.791098 2.154769 4.214077 1.096417 5.241434 2.169405 5.780048 2.888861 7.063558 2.857989 7.911674 4.320436 7.130391 3.113220 2.563958 3.060376 2.497492 4.376831 4.760904 0.000000 6.905060 6.105536 6.115697 2.752092 2.153049 4.191630 1.096994 5.240871 2.152430 5.390561 3.517021 6.767873 4.128367 7.366730 5.611445 6.268494 2.516857 3.059352 2.521990 3.061905 4.690693 4.400521 1.751339 0.000000 5.065309 5.535530 6.557384 3.503376 4.707320 2.157840 6.023810 1.096999 7.285094 2.152218 7.613572 2.755745 7.834849 4.205434 8.613084 5.532034 3.860904 3.740203 4.898755 4.796310 2.417579 2.511544 6.169962 6.207300 0.000000 4.615229 5.444810 5.835509 2.799360 4.201761 2.159581 5.226754 1.098060 6.636750 2.157431 7.032475 2.781595 7.005798 4.210926 7.895522 5.096354 3.178596 2.543131 4.751060 4.343388 2.505848 3.064870 5.103428 5.399211 1.755915 0.000000 9.049182 7.953050 8.356786 4.235995 2.846614 5.290275 2.156047 6.690524 1.097172 7.096062 2.154989 8.593995 3.505113 9.303265 4.700309 8.381485 4.363422 4.767319 2.610302 3.243067 5.454112 5.199828 3.063297 2.452962 7.441286 7.012864 0.000000 9.331328 8.508321 8.431708 4.707622 3.504516 6.030292 2.155353 7.284506 1.097193 7.693318 2.155562 9.095180 2.847780 9.788952 4.229249 8.692112 4.825954 4.864247 3.777701 3.829063 6.177817 6.221432 2.472994 2.447984 8.155013 7.360957 1.755883 0.000000 2.782583 3.001123 3.595986 2.853705 4.287087 2.825295 5.007629 2.162937 6.463580 1.094448 7.354480 2.155168 7.667510 2.792754 8.870190 2.801663 2.270986 3.066187 4.546748 4.984738 3.837934 3.146542 5.152814 4.662147 3.059723 2.505619 6.606745 7.044591 0.000000 3.507370 3.170621 4.687453 3.517043 4.747520 2.796274 5.800369 2.157362 7.090180 1.098377 7.874795 2.160134 8.399162 2.823878 9.482416 3.549589 3.126021 4.092547 4.660091 5.349800 3.756377 2.574224 6.181497 5.544593 2.507710 3.061403 7.019564 7.834716 1.756707 0.000000 10.930746 10.139438 10.395977 5.612277 4.128893 6.537164 3.517480 7.979754 2.152853 8.738042 1.097179 10.192946 2.152277 11.120990 2.737481 10.423630 6.104257 5.849133 4.220343 3.846477 6.304025 6.643064 3.859973 4.297789 8.621768 8.108048 2.448992 2.451892 8.348238 8.809395 0.000000 9.843342 9.181392 9.638779 4.318714 2.859821 5.002253 2.890818 6.471977 2.170367 7.372455 1.096559 8.815549 2.154627 9.860228 2.785961 9.467250 4.999954 4.636712 2.970278 2.310008 4.650441 5.118480 3.320858 3.862088 7.016742 6.647171 2.473307 3.063664 7.136826 7.444346 1.751607 0.000000 2.722252 4.405821 4.653147 4.722077 6.248736 4.213514 7.077011 2.762900 8.576132 2.157725 9.239842 1.097175 9.273586 2.154818 10.292725 3.708992 4.536612 4.541694 6.654814 6.650868 4.858573 4.740630 6.975715 6.910508 3.049019 2.539813 8.859532 9.172851 2.518471 3.063718 10.300354 8.946380 0.000000 3.416201 4.472829 5.497777 5.165558 6.588442 4.220331 7.667627 2.793366 9.067194 2.159799 9.677904 1.097153 9.911835 2.145957 10.856006 4.255373 5.021209 5.309986 6.743054 6.953408 4.831898 4.399071 7.779883 7.534031 2.545514 3.131502 9.176496 9.798942 3.060221 2.496412 10.694738 9.215862 1.759218 0.000000 9.381724 9.255939 9.168040 4.167501 3.237548 5.133312 2.828591 6.273168 2.847492 7.237124 2.163311 8.483357 1.095363 9.579723 2.155102 9.171885 4.918789 3.855008 4.059998 2.674413 4.771141 5.727934 2.315847 3.851767 6.963838 6.030835 3.831354 3.250283 6.859815 7.663365 3.059987 2.492816 8.309653 9.011855 0.000000 10.446512 10.135991 9.877776 5.446566 4.356304 6.604001 3.397704 7.780205 2.779200 8.572703 2.157749 9.854572 1.097316 10.812430 2.162218 10.081113 5.976166 5.196607 5.011937 4.053528 6.373863 7.092252 2.957723 4.209772 8.548873 7.570086 3.774101 2.606370 8.051547 8.946431 2.523073 3.058583 9.698963 10.474779 1.754863 0.000000 2.148917 2.517816 3.973721 5.837243 7.173233 5.308922 7.993721 4.251928 9.356460 2.829852 10.291321 2.158902 10.739219 1.099047 11.899872 2.588004 5.231562 6.166640 7.146935 7.850847 6.232831 5.205217 8.258291 7.530239 4.420990 4.765305 9.298207 9.952980 3.146055 2.631942 11.230824 9.965993 3.058703 2.470045 9.954493 11.162001 0.000000 2.069939 3.771249 4.348318 6.551796 8.022541 6.032890 8.798408 4.692501 10.259892 3.492658 11.119496 2.142441 11.348791 1.094037 12.465462 3.177503 6.065472 6.605748 8.199812 8.600316 6.837580 6.201999 8.860082 8.402576 4.802058 4.847424 10.362799 10.813965 3.796996 3.780829 12.125302 10.831504 2.471032 2.402168 10.458650 11.733970 1.745985 0.000000 11.424866 11.187462 11.413616 5.930883 4.800268 6.451585 4.805842 7.718109 4.267204 8.897334 2.808985 10.172041 2.177134 11.401351 1.095316 11.257274 6.823337 5.844239 5.248385 3.893856 5.769213 6.846825 4.667104 5.884574 8.137533 7.601726 4.897305 4.793705 8.744641 9.182039 3.079455 2.599981 10.079718 10.496306 2.519122 3.078220 11.674424 12.261966 0.000000 12.327403 11.940541 12.003261 6.903282 5.629491 7.688175 5.172236 8.999921 4.231884 10.028297 2.813680 11.354827 2.178999 12.469267 1.095210 12.023078 7.634332 6.815493 6.030340 4.956968 7.165675 8.038983 5.024735 6.135880 9.543672 8.884790 4.864550 4.389203 9.721359 10.292828 2.553017 3.158910 11.265194 11.790717 3.073573 2.524497 12.734935 13.380307 1.767517 0.000000 11.785731 11.744092 11.621616 6.567352 5.586532 7.319736 5.219027 8.437066 4.755634 9.556994 3.503663 10.742872 2.184347 11.931247 1.094298 11.638949 7.389068 6.220876 6.254435 4.820880 6.726182 7.889645 4.746993 6.228327 8.975241 8.122994 5.621841 4.939780 9.267745 9.994085 3.752162 3.786281 10.497564 11.178323 2.497203 2.510381 12.332988 12.759380 1.768141 1.768739 0.000000 3.224503 1.011618 2.435713 5.218860 6.118003 5.523636 6.384026 5.293342 7.538204 3.953315 8.826681 4.487956 9.495518 3.813327 10.883327 2.037630 4.181443 5.716690 5.961598 7.118423 6.619949 5.293357 6.823904 5.548263 6.000167 5.832765 7.330038 7.880324 3.336053 3.617122 9.602025 8.776594 5.144274 5.284575 8.950859 9.687796 3.486350 4.758411 10.899494 11.526913 11.444780 0.000000 2.644399 1.009200 3.203255 5.017623 6.122625 4.851720 6.760854 4.327427 8.005472 2.876018 9.106536 3.210257 9.736038 2.572038 11.005088 2.043460 4.173552 5.551236 5.950624 6.980687 5.914222 4.567388 7.188632 6.136068 4.808954 4.992768 7.820357 8.535097 2.707159 2.359602 9.957819 8.870956 4.084505 3.814448 9.090458 10.090006 1.993115 3.540389 10.867398 11.731795 11.548998 1.678536 0.000000 3.149494 2.460546 1.012900 6.336996 7.319496 6.910604 7.249546 6.487530 8.471517 5.163741 9.822423 5.310502 10.244916 4.401785 11.701740 2.041199 5.301109 6.480806 7.435705 8.313590 7.972583 6.979311 7.407383 6.335913 7.308794 6.681484 8.470905 8.577188 4.326254 5.249397 10.620163 9.972114 5.586809 6.282259 9.648529 10.231480 4.511829 5.085917 11.883038 12.373347 12.112131 2.281088 3.453777 0.000000 2.456035 3.192400 1.011468 6.375857 7.558748 6.888244 7.541941 6.198909 8.908845 4.957558 10.136543 4.768139 10.326918 3.912889 11.729221 2.018137 5.482592 6.264442 7.880765 8.438305 7.875404 7.185000 7.479717 6.765459 7.005142 6.145373 9.093472 9.029302 4.152146 5.357936 11.029281 10.282534 4.741355 5.786410 9.598462 10.309601 4.410408 4.392622 11.909309 12.500761 12.002465 3.427779 4.021814 1.680943 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:-4.6667,.3612,.8622;-4.0536,1.5171,-1.1452;-4.0196,2.5847,.9164;.7686,-.5009,-.0781;2.1353,-.1221,-.656;.207,-1.8036,-.659;2.6977,1.1746,-.0654;-1.1095,-2.2668,-.0196;4.0314,1.6267,-.681;-2.2965,-1.3291,-.2649;5.1858,.6187,-.5673;-3.5976,-1.8429,.3577;5.5401,.2195,.869;-4.8043,-.9147,.1635;6.7538,-.7101,.9391;-4.2663,1.4039,.2204;.0658,.3213,-.2546;.8545,-.6035,1.012;2.0536,-.0179,-1.7463;2.8367,-.9455,-.4779;.9575,-2.5941,-.5354;.0621,-1.6842,-1.7409;2.8107,1.0539,1.0185;1.9616,1.9759,-.2047;-1.362,-3.2629,-.4038;-.9615,-2.3832,1.0622;3.8698,1.8569,-1.7415;4.3372,2.5667,-.205;-2.0722,-.3364,.1376;-2.4358,-1.2023,-1.347;6.0747,1.0527,-1.0421;4.949,-.2858,-1.1404;-3.4454,-2.004,1.4323;-3.8469,-2.8205,-.0733;4.6815,-.2732,1.338;5.7348,1.1253,1.457;-5.0008,-.8041,-.9122;-5.6862,-1.4168,.5722;6.5723,-1.6336,.3789;7.6414,-.2323,.511;6.989,-.9877,1.9712;-3.4419,2.2711,-1.4289;-3.8575,.6583,-1.6378;-4.175,3.436,.3901;-4.4605,2.6106,1.8263; 0.8469003 0.1372293 0.1251467 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 3.08D-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= 540 540 540 540 540 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.381318376245 -677.381318376 1 6.740487690839e+02 -3.761596184444e+03 1.315253877157e+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. 13992 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= 750000000 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= 1.36D+02 2.48D+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= 5.71D+00 3.12D-01. 135 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 5.24D-02 3.21D-02. 135 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.72D-04 1.74D-03. 135 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.70D-07 6.11D-05. 72 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 3.64D-10 2.24D-06. 12 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 4.53D-13 1.00D-07. 3 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 6.28D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 762 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.808 7.235 273.761 -4.082 -4.947 253.699 235.151 8.579 263.996 -4.279 -6.341 251.185 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48031.900S Mon Oct 7 19:32:30 2024 -14.31933 -14.31437 -14.27109 -10.26710 -10.18098 -10.15351 -10.15321 -10.15232 -10.15215 -10.15172 -10.15091 -10.15065 -10.15064 -10.15020 -10.14996 -10.14816 -0.97502 -0.86821 -0.86293 -0.80705 -0.79376 -0.77093 -0.74556 -0.71569 -0.68081 -0.64927 -0.61465 -0.59732 -0.58422 -0.57118 -0.55657 -0.54322 -0.52747 -0.51958 -0.47249 -0.46705 -0.45945 -0.45553 -0.44207 -0.43572 -0.42693 -0.42344 -0.41214 -0.40683 -0.39243 -0.38966 -0.38322 -0.37530 -0.35891 -0.35564 -0.35054 -0.34016 -0.33424 -0.32764 -0.31979 -0.31563 -0.31279 -0.30837 -0.30392 -0.30244 -0.29256 -0.27622 -0.25507 -0.22676 0.00312 0.01263 0.01685 0.02119 0.02271 0.02556 0.02916 0.03478 0.04044 0.04875 0.04971 0.05095 0.05557 0.06121 0.06351 0.06568 0.06924 0.07411 0.07813 0.08093 0.08489 0.08751 0.09042 0.09636 0.10059 0.10249 0.10778 0.11075 0.11663 0.11924 0.12004 0.12207 0.12583 0.12902 0.13311 0.14095 0.14334 0.14842 0.15569 0.15663 0.16088 0.16175 0.16389 0.16805 0.17462 0.17764 0.17817 0.18394 0.18658 0.19029 0.19204 0.19390 0.19507 0.19952 0.20287 0.20478 0.20587 0.20800 0.21212 0.21644 0.21826 0.22046 0.22397 0.22638 0.23213 0.23294 0.23667 0.23878 0.24245 0.24471 0.24564 0.24857 0.25161 0.25407 0.25758 0.26050 0.26200 0.26613 0.27011 0.27308 0.27588 0.28020 0.28066 0.28323 0.28608 0.28994 0.29144 0.29791 0.30188 0.30334 0.30381 0.31079 0.31336 0.32151 0.32364 0.32531 0.32819 0.33193 0.33898 0.34593 0.35014 0.35588 0.36380 0.37060 0.38135 0.39678 0.41024 0.41917 0.42258 0.42852 0.43449 0.44579 0.45033 0.46058 0.46854 0.47184 0.47686 0.48203 0.49565 0.49990 0.51707 0.52515 0.52964 0.53697 0.54202 0.55647 0.56778 0.57174 0.58133 0.58431 0.59345 0.60079 0.60874 0.62057 0.63281 0.63580 0.63827 0.64342 0.64755 0.65387 0.66169 0.66538 0.66886 0.67368 0.67552 0.67928 0.68411 0.68784 0.69130 0.69710 0.69924 0.70201 0.70584 0.70802 0.71268 0.72206 0.72771 0.72899 0.73170 0.74050 0.74115 0.74802 0.75217 0.75668 0.76390 0.76458 0.76975 0.77599 0.77936 0.78591 0.79470 0.79910 0.80007 0.80931 0.81674 0.82508 0.83861 0.84575 0.85025 0.86443 0.86644 0.87713 0.88873 0.90164 0.90773 0.92455 0.94854 0.95860 0.96494 0.97766 0.98987 0.99962 1.00916 1.02787 1.04242 1.05327 1.06087 1.06836 1.08907 1.09842 1.11189 1.12796 1.13551 1.15055 1.15466 1.19254 1.19514 1.20845 1.23535 1.24007 1.25376 1.26811 1.27088 1.28179 1.29470 1.29661 1.32497 1.33406 1.34247 1.35903 1.37004 1.41171 1.43092 1.44121 1.46406 1.47313 1.49055 1.50252 1.52179 1.52885 1.54636 1.54806 1.56241 1.56608 1.56895 1.57851 1.57903 1.58438 1.58979 1.59159 1.59924 1.60698 1.60864 1.61013 1.62120 1.62416 1.62614 1.63718 1.64140 1.64877 1.65430 1.65987 1.66448 1.67466 1.67579 1.68021 1.68536 1.68932 1.69749 1.70836 1.71298 1.72419 1.72805 1.73499 1.74281 1.74432 1.75283 1.76049 1.76147 1.77408 1.78136 1.78827 1.79232 1.80366 1.80465 1.81638 1.82582 1.82908 1.83548 1.85601 1.86373 1.86747 1.87523 1.90016 1.90515 1.92384 1.93595 1.94033 1.95638 1.97937 1.98549 2.00375 2.01084 2.02357 2.05462 2.05640 2.06755 2.07784 2.08666 2.10072 2.11278 2.12073 2.13424 2.14238 2.14693 2.17474 2.17910 2.19370 2.20597 2.22445 2.24047 2.25183 2.25801 2.27630 2.28092 2.28399 2.30624 2.31536 2.32330 2.33030 2.33975 2.36015 2.36915 2.37241 2.38087 2.39004 2.40295 2.41178 2.43242 2.44014 2.45372 2.45487 2.47138 2.49508 2.51727 2.52624 2.53155 2.53767 2.54344 2.54861 2.55267 2.56038 2.56535 2.57033 2.57852 2.58823 2.59069 2.59932 2.61010 2.62109 2.62763 2.63718 2.63850 2.64949 2.65267 2.65938 2.66221 2.67429 2.67501 2.67913 2.69370 2.70714 2.71222 2.72281 2.73511 2.73983 2.74512 2.75148 2.76279 2.77246 2.78026 2.79049 2.80131 2.80316 2.81280 2.81682 2.82484 2.82988 2.83716 2.84451 2.85377 2.87178 2.87709 2.89926 2.91740 2.93358 2.94429 2.95184 2.96634 2.97291 2.98833 2.99305 3.00497 3.01715 3.01858 3.02854 3.05060 3.07806 3.08728 3.09551 3.10999 3.18562 3.22946 3.27118 3.33623 3.38966 3.39719 3.43555 3.46705 3.47629 3.49269 3.56115 3.68046 3.78824 3.79543 3.81542 3.81799 3.82103 3.82345 3.83835 3.85095 3.85720 3.87338 3.87636 3.88064 3.89522 3.99223 4.00610 4.02905 4.05544 4.06850 4.10023 4.12863 4.16715 4.21772 4.26003 4.30267 4.34038 4.37537 4.40889 4.43671 4.68419 4.76577 4.79198 5.09833 5.13664 23.84622 23.86202 23.88675 23.89560 23.90700 23.91274 23.92072 23.92867 23.94503 23.94895 23.95390 23.96170 23.98391 35.53539 35.67165 35.71224 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 -0.328619 -0.442817 -0.439348 -0.026623 -0.335500 -0.363984 -0.205272 -0.578615 -0.513366 0.152513 -0.100905 -0.392335 -0.212644 -0.457595 -0.601155 0.059423 0.141912 0.141995 0.143749 0.149094 0.144462 0.152503 0.151449 0.141733 0.148485 0.153617 0.146171 0.145103 0.154503 0.152248 0.136179 0.141933 0.153958 0.150286 0.144644 0.140003 0.133489 0.157246 0.140802 0.142245 0.143619 0.290334 0.283828 0.279512 0.281742 -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 -0.328619 0.131345 0.121907 0.257284 -0.042656 -0.067019 0.087910 -0.276514 -0.222091 0.459263 0.177207 -0.088091 0.072004 -0.166861 -0.174490 0.059423 0.00000 4.55881373e-01 8.11830273e-01 -1.30290644e+00 2.50808341e+02 7.23527288e+00 2.73761204e+02 -4.08216947e+00 -4.94695628e+00 2.53699333e+02 -5.2350 -0.3740 -0.0005 0.0002 0.0005 7.2518 18.4068 21.3250 31.5907 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 11.9527 20.3800 30.6335 35.1677 72.7092 84.9981 91.5871 104.2205 118.1308 128.4481 139.3620 173.0515 190.4365 216.6848 228.4351 255.8994 279.4003 308.3647 316.9003 327.2821 361.6265 379.5882 416.6736 423.2239 473.5324 501.3150 535.8123 539.8845 551.6949 593.6423 628.7960 730.9387 739.8579 741.7943 757.2823 775.9502 811.9019 830.3243 847.4500 859.5321 887.2174 910.7260 921.9003 945.8032 958.2579 979.2740 1016.6145 1025.1389 1035.8781 1050.7411 1053.8713 1071.1892 1079.9029 1086.1158 1087.2649 1095.2816 1099.9430 1142.8413 1159.1580 1176.2107 1208.9128 1219.9514 1235.6282 1262.0268 1273.9005 1281.6724 1298.2727 1307.0592 1319.0407 1319.9910 1328.5303 1330.8786 1333.7390 1343.2655 1353.1659 1373.4882 1379.6796 1381.2338 1386.9794 1396.2796 1397.3904 1400.7680 1404.2336 1406.7042 1463.2607 1465.3288 1467.1358 1470.7238 1473.6460 1476.0816 1480.9416 1483.6522 1486.9735 1494.7118 1494.8512 1497.0676 1520.0325 1617.7448 1635.9539 1672.4187 2981.9808 2988.9517 2991.3813 2992.2748 2992.6782 2994.4929 2997.0071 3000.6594 3001.5247 3004.7319 3008.7588 3011.4219 3017.4561 3020.9402 3022.1971 3024.2993 3032.4442 3033.1442 3040.3166 3043.8525 3045.3061 3050.8841 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7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 227.23615 0.99998 0.00438 0.00385 -0.00436 0.99998 -0.00467 -0.00387 0.00465 0.99998 asymmetric 1 0.04064 0.00659 0.00601 0.84690 0.13723 0.12515 1091419.9 17.20 29.32 44.07 50.60 104.61 122.29 131.77 149.95 169.96 184.81 200.51 248.98 274.00 311.76 328.67 368.18 401.99 443.67 455.95 470.89 520.30 546.14 599.50 608.92 681.31 721.28 770.91 776.77 793.77 854.12 904.70 1051.66 1064.49 1067.28 1089.56 1116.42 1168.15 1194.65 1219.29 1236.68 1276.51 1310.33 1326.41 1360.80 1378.72 1408.96 1462.68 1474.95 1490.40 1511.78 1516.29 1541.20 1553.74 1562.68 1564.33 1575.87 1582.57 1644.29 1667.77 1692.30 1739.36 1755.24 1777.79 1815.78 1832.86 1844.04 1867.92 1880.57 1897.81 1899.17 1911.46 1914.84 1918.95 1932.66 1946.90 1976.14 1985.05 1987.29 1995.55 2008.93 2010.53 2015.39 2020.38 2023.93 2105.31 2108.28 2110.88 2116.04 2120.25 2123.75 2130.74 2134.64 2139.42 2150.56 2150.76 2153.95 2186.99 2327.57 2353.77 2406.24 4290.41 4300.43 4303.93 4305.22 4305.80 4308.41 4312.02 4317.28 4318.52 4323.14 4328.93 4332.76 4341.45 4346.46 4348.27 4351.29 4363.01 4364.02 4374.34 4379.42 4381.52 4389.54 4403.45 4418.85 4424.53 5093.00 5128.00 5234.83 5271.09 0.415700 0.435868 0.436812 0.363711 -676.965619 -676.945450 -676.944506 -677.017608 273.511 74.573 153.855 0.000 0.000 0.000 0.889 2.981 42.165 0.889 2.981 34.357 271.734 68.611 77.333 1 0.593 1.987 7.657 2 0.593 1.986 6.597 3 0.594 1.984 5.788 4 0.594 1.982 5.514 5 0.599 1.967 4.079 6 0.601 1.960 3.772 7 0.602 1.955 3.626 8 0.605 1.946 3.374 9 0.608 1.934 3.131 10 0.611 1.925 2.969 11 0.615 1.914 2.813 12 0.627 1.876 2.402 13 0.634 1.853 2.224 14 0.646 1.816 1.987 15 0.651 1.798 1.891 16 0.666 1.753 1.690 17 0.680 1.712 1.537 18 0.698 1.658 1.371 19 0.704 1.641 1.326 20 0.711 1.621 1.273 21 0.736 1.551 1.115 22 0.750 1.514 1.041 23 0.780 1.434 0.903 24 0.785 1.420 0.881 25 0.830 1.309 0.728 26 0.857 1.247 0.655 27 0.891 1.171 0.574 28 0.895 1.162 0.566 29 0.907 1.136 0.541 30 0.951 1.045 0.461 0.819118e+24 23.913346 55.062515 0.845391e+09 8.927058 20.555310 0.100000e+01 0.000000 0.000000 0.134639e+09 8.129170 18.718106 0.719646e+07 6.857119 15.789099 Optimization CONF1010 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1587 2.0635 -3.3117 4.0703 -121.5441 -94.8049 -106.4044 -7.5878 11.7284 -0.3637 -13.9596 12.7796 1.1801 -7.5878 11.7284 -0.3637 57.9734 54.1171 -7.1691 -61.4109 37.4592 -37.3494 -4.1979 8.7842 0.7543 -7.6295 -11019.7345 -1334.5139 -486.7633 -41.4345 129.6418 -231.2268 15.0298 27.2754 8.4642 -1728.1977 -1831.1996 -313.9023 68.3098 -26.2865 -34.2684 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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 -677.3813184 1.801E-9 4.461E-6 0.4156999 0.435868 -676.9454504 -676.9445062 -677.0176077 -5.8586295,6.5813254,-0.7226959,9.552933,7.5686546,-4.4373677 C01 [X(C13H29N3)] 1.0319333 0.4945553 -1.1202634 -1.7812431 -0.6089422 0.0022553 -0.460802 -0.9833534 -0.0859205 0.2602784 0.1587077 -0.9030099 -0.6834836 -0.1147396 0.1602238 -0.2510861 -0.8152738 0.4035436 0.4689078 0.4219978 -1.4458412 -1.4490717 -0.2864939 -0.5273524 0.0029722 -0.5975416 -0.0838236 -0.616419 -0.2459841 -0.8814717 -0.0012436 0.0389389 -0.0110267 0.0294289 0.2268256 -0.0644735 -0.0331918 -0.0601694 0.1910794 -0.0049234 0.0389461 -0.0155755 0.0353319 0.2247716 -0.0680237 -0.0375602 -0.0600678 0.2033383 0.0641116 0.0390369 0.0094634 0.0531633 0.1748008 -0.049734 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Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H29N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF1010 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 1094.9474371793 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 -0.0401866292 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.396146 0.000000 2.316395 2.321890 0.000000 5.582937 5.335158 5.782378 0.000000 6.986104 6.420962 6.905192 1.531485 0.000000 5.545551 5.423640 6.293072 1.532906 2.558465 0.000000 7.467012 6.845665 6.933537 2.555187 1.531827 3.927524 0.000000 4.509738 4.924697 5.734273 2.578556 3.941247 1.535100 5.132251 0.000000 8.924105 8.099057 8.263632 3.941583 2.579528 5.137418 1.536900 6.482686 0.000000 3.121703 3.458759 4.436437 3.180460 4.609849 2.578377 5.590185 1.532486 6.996565 0.000000 9.959013 9.300975 9.529223 4.583122 3.140424 5.537538 2.598422 6.946710 1.536786 7.737596 0.000000 2.501070 3.708913 4.482580 4.588466 6.070810 3.938294 6.993904 2.552014 8.444998 1.531149 9.168594 0.000000 10.207731 9.888326 9.847978 4.917653 3.746300 5.905018 3.140772 7.154562 2.580452 8.068173 1.532294 9.381428 0.000000 1.461098 2.861730 3.664422 5.593441 7.032657 5.155601 7.790871 3.938766 9.232633 2.577688 10.133526 1.534799 10.430261 0.000000 11.470857 11.229607 11.265924 6.074657 4.921431 6.827145 4.584003 8.072990 3.936583 9.150962 2.548235 10.429362 1.530432 11.585902 0.000000 1.288260 1.386660 1.392640 5.391364 6.639048 5.574199 6.973589 4.847416 8.349447 3.403661 9.517309 3.317816 9.898862 2.380883 11.243975 0.000000 4.862616 4.380886 4.815012 1.095906 2.154224 2.167598 2.773268 2.852134 4.196674 2.881681 5.138216 4.298681 5.589354 5.041840 6.871560 4.490465 0.000000 5.606833 5.765387 5.824969 1.098289 2.157412 2.156753 2.778471 2.772709 4.234692 3.476421 4.769525 4.667438 4.759442 5.730530 5.900689 5.556859 1.755472 0.000000 7.218723 6.325763 7.123678 2.160399 1.098288 2.789370 2.159234 4.247805 2.784112 4.778806 3.406779 6.300238 4.364832 7.175123 5.457324 6.769787 2.508283 3.064108 0.000000 7.733324 7.347515 7.836763 2.152858 1.096212 2.772092 2.164314 4.186684 2.843329 5.151932 2.823631 6.550091 3.237202 7.667978 4.172134 7.513970 3.054949 2.503166 1.755706 0.000000 6.505283 6.510371 7.327955 2.150886 2.740876 1.097028 4.177558 2.155378 5.223461 3.501734 5.310477 4.702237 5.557714 6.042191 6.270560 6.621442 3.061600 2.523350 3.050272 2.500493 0.000000 5.772402 5.248012 6.476438 2.159660 2.813436 1.098052 4.233956 2.162113 5.276432 2.804919 5.738754 4.221656 6.359571 5.282111 7.273947 5.667238 2.496160 3.061706 2.596653 3.136802 1.755846 0.000000 7.511018 7.212085 7.000418 2.791098 2.154769 4.214077 1.096417 5.241434 2.169405 5.780048 2.888861 7.063558 2.857989 7.911674 4.320436 7.130391 3.113220 2.563958 3.060376 2.497492 4.376831 4.760904 0.000000 6.905060 6.105536 6.115697 2.752092 2.153049 4.191630 1.096994 5.240871 2.152430 5.390561 3.517021 6.767873 4.128367 7.366730 5.611445 6.268494 2.516857 3.059352 2.521990 3.061905 4.690693 4.400521 1.751339 0.000000 5.065309 5.535530 6.557384 3.503376 4.707320 2.157840 6.023810 1.096999 7.285094 2.152218 7.613572 2.755745 7.834849 4.205434 8.613084 5.532034 3.860904 3.740203 4.898755 4.796310 2.417579 2.511544 6.169962 6.207300 0.000000 4.615229 5.444810 5.835509 2.799360 4.201761 2.159581 5.226754 1.098060 6.636750 2.157431 7.032475 2.781595 7.005798 4.210926 7.895522 5.096354 3.178596 2.543131 4.751060 4.343388 2.505848 3.064870 5.103428 5.399211 1.755915 0.000000 9.049182 7.953050 8.356786 4.235995 2.846614 5.290275 2.156047 6.690524 1.097172 7.096062 2.154989 8.593995 3.505113 9.303265 4.700309 8.381485 4.363422 4.767319 2.610302 3.243067 5.454112 5.199828 3.063297 2.452962 7.441286 7.012864 0.000000 9.331328 8.508321 8.431708 4.707622 3.504516 6.030292 2.155353 7.284506 1.097193 7.693318 2.155562 9.095180 2.847780 9.788952 4.229249 8.692112 4.825954 4.864247 3.777701 3.829063 6.177817 6.221432 2.472994 2.447984 8.155013 7.360957 1.755883 0.000000 2.782583 3.001123 3.595986 2.853705 4.287087 2.825295 5.007629 2.162937 6.463580 1.094448 7.354480 2.155168 7.667510 2.792754 8.870190 2.801663 2.270986 3.066187 4.546748 4.984738 3.837934 3.146542 5.152814 4.662147 3.059723 2.505619 6.606745 7.044591 0.000000 3.507370 3.170621 4.687453 3.517043 4.747520 2.796274 5.800369 2.157362 7.090180 1.098377 7.874795 2.160134 8.399162 2.823878 9.482416 3.549589 3.126021 4.092547 4.660091 5.349800 3.756377 2.574224 6.181497 5.544593 2.507710 3.061403 7.019564 7.834716 1.756707 0.000000 10.930746 10.139438 10.395977 5.612277 4.128893 6.537164 3.517480 7.979754 2.152853 8.738042 1.097179 10.192946 2.152277 11.120990 2.737481 10.423630 6.104257 5.849133 4.220343 3.846477 6.304025 6.643064 3.859973 4.297789 8.621768 8.108048 2.448992 2.451892 8.348238 8.809395 0.000000 9.843342 9.181392 9.638779 4.318714 2.859821 5.002253 2.890818 6.471977 2.170367 7.372455 1.096559 8.815549 2.154627 9.860228 2.785961 9.467250 4.999954 4.636712 2.970278 2.310008 4.650441 5.118480 3.320858 3.862088 7.016742 6.647171 2.473307 3.063664 7.136826 7.444346 1.751607 0.000000 2.722252 4.405821 4.653147 4.722077 6.248736 4.213514 7.077011 2.762900 8.576132 2.157725 9.239842 1.097175 9.273586 2.154818 10.292725 3.708992 4.536612 4.541694 6.654814 6.650868 4.858573 4.740630 6.975715 6.910508 3.049019 2.539813 8.859532 9.172851 2.518471 3.063718 10.300354 8.946380 0.000000 3.416201 4.472829 5.497777 5.165558 6.588442 4.220331 7.667627 2.793366 9.067194 2.159799 9.677904 1.097153 9.911835 2.145957 10.856006 4.255373 5.021209 5.309986 6.743054 6.953408 4.831898 4.399071 7.779883 7.534031 2.545514 3.131502 9.176496 9.798942 3.060221 2.496412 10.694738 9.215862 1.759218 0.000000 9.381724 9.255939 9.168040 4.167501 3.237548 5.133312 2.828591 6.273168 2.847492 7.237124 2.163311 8.483357 1.095363 9.579723 2.155102 9.171885 4.918789 3.855008 4.059998 2.674413 4.771141 5.727934 2.315847 3.851767 6.963838 6.030835 3.831354 3.250283 6.859815 7.663365 3.059987 2.492816 8.309653 9.011855 0.000000 10.446512 10.135991 9.877776 5.446566 4.356304 6.604001 3.397704 7.780205 2.779200 8.572703 2.157749 9.854572 1.097316 10.812430 2.162218 10.081113 5.976166 5.196607 5.011937 4.053528 6.373863 7.092252 2.957723 4.209772 8.548873 7.570086 3.774101 2.606370 8.051547 8.946431 2.523073 3.058583 9.698963 10.474779 1.754863 0.000000 2.148917 2.517816 3.973721 5.837243 7.173233 5.308922 7.993721 4.251928 9.356460 2.829852 10.291321 2.158902 10.739219 1.099047 11.899872 2.588004 5.231562 6.166640 7.146935 7.850847 6.232831 5.205217 8.258291 7.530239 4.420990 4.765305 9.298207 9.952980 3.146055 2.631942 11.230824 9.965993 3.058703 2.470045 9.954493 11.162001 0.000000 2.069939 3.771249 4.348318 6.551796 8.022541 6.032890 8.798408 4.692501 10.259892 3.492658 11.119496 2.142441 11.348791 1.094037 12.465462 3.177503 6.065472 6.605748 8.199812 8.600316 6.837580 6.201999 8.860082 8.402576 4.802058 4.847424 10.362799 10.813965 3.796996 3.780829 12.125302 10.831504 2.471032 2.402168 10.458650 11.733970 1.745985 0.000000 11.424866 11.187462 11.413616 5.930883 4.800268 6.451585 4.805842 7.718109 4.267204 8.897334 2.808985 10.172041 2.177134 11.401351 1.095316 11.257274 6.823337 5.844239 5.248385 3.893856 5.769213 6.846825 4.667104 5.884574 8.137533 7.601726 4.897305 4.793705 8.744641 9.182039 3.079455 2.599981 10.079718 10.496306 2.519122 3.078220 11.674424 12.261966 0.000000 12.327403 11.940541 12.003261 6.903282 5.629491 7.688175 5.172236 8.999921 4.231884 10.028297 2.813680 11.354827 2.178999 12.469267 1.095210 12.023078 7.634332 6.815493 6.030340 4.956968 7.165675 8.038983 5.024735 6.135880 9.543672 8.884790 4.864550 4.389203 9.721359 10.292828 2.553017 3.158910 11.265194 11.790717 3.073573 2.524497 12.734935 13.380307 1.767517 0.000000 11.785731 11.744092 11.621616 6.567352 5.586532 7.319736 5.219027 8.437066 4.755634 9.556994 3.503663 10.742872 2.184347 11.931247 1.094298 11.638949 7.389068 6.220876 6.254435 4.820880 6.726182 7.889645 4.746993 6.228327 8.975241 8.122994 5.621841 4.939780 9.267745 9.994085 3.752162 3.786281 10.497564 11.178323 2.497203 2.510381 12.332988 12.759380 1.768141 1.768739 0.000000 3.224503 1.011618 2.435713 5.218860 6.118003 5.523636 6.384026 5.293342 7.538204 3.953315 8.826681 4.487956 9.495518 3.813327 10.883327 2.037630 4.181443 5.716690 5.961598 7.118423 6.619949 5.293357 6.823904 5.548263 6.000167 5.832765 7.330038 7.880324 3.336053 3.617122 9.602025 8.776594 5.144274 5.284575 8.950859 9.687796 3.486350 4.758411 10.899494 11.526913 11.444780 0.000000 2.644399 1.009200 3.203255 5.017623 6.122625 4.851720 6.760854 4.327427 8.005472 2.876018 9.106536 3.210257 9.736038 2.572038 11.005088 2.043460 4.173552 5.551236 5.950624 6.980687 5.914222 4.567388 7.188632 6.136068 4.808954 4.992768 7.820357 8.535097 2.707159 2.359602 9.957819 8.870956 4.084505 3.814448 9.090458 10.090006 1.993115 3.540389 10.867398 11.731795 11.548998 1.678536 0.000000 3.149494 2.460546 1.012900 6.336996 7.319496 6.910604 7.249546 6.487530 8.471517 5.163741 9.822423 5.310502 10.244916 4.401785 11.701740 2.041199 5.301109 6.480806 7.435705 8.313590 7.972583 6.979311 7.407383 6.335913 7.308794 6.681484 8.470905 8.577188 4.326254 5.249397 10.620163 9.972114 5.586809 6.282259 9.648529 10.231480 4.511829 5.085917 11.883038 12.373347 12.112131 2.281088 3.453777 0.000000 2.456035 3.192400 1.011468 6.375857 7.558748 6.888244 7.541941 6.198909 8.908845 4.957558 10.136543 4.768139 10.326918 3.912889 11.729221 2.018137 5.482592 6.264442 7.880765 8.438305 7.875404 7.185000 7.479717 6.765459 7.005142 6.145373 9.093472 9.029302 4.152146 5.357936 11.029281 10.282534 4.741355 5.786410 9.598462 10.309601 4.410408 4.392622 11.909309 12.500761 12.002465 3.427779 4.021814 1.680943 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:-4.6667,.3612,.8622;-4.0536,1.5171,-1.1452;-4.0196,2.5847,.9164;.7686,-.5009,-.0781;2.1353,-.1221,-.656;.207,-1.8036,-.659;2.6977,1.1746,-.0654;-1.1095,-2.2668,-.0196;4.0314,1.6267,-.681;-2.2965,-1.3291,-.2649;5.1858,.6187,-.5673;-3.5976,-1.8429,.3577;5.5401,.2195,.869;-4.8043,-.9147,.1635;6.7538,-.7101,.9391;-4.2663,1.4039,.2204;.0658,.3213,-.2546;.8545,-.6035,1.012;2.0536,-.0179,-1.7463;2.8367,-.9455,-.4779;.9575,-2.5941,-.5354;.0621,-1.6842,-1.7409;2.8107,1.0539,1.0185;1.9616,1.9759,-.2047;-1.362,-3.2629,-.4038;-.9615,-2.3832,1.0622;3.8698,1.8569,-1.7415;4.3372,2.5667,-.205;-2.0722,-.3364,.1376;-2.4358,-1.2023,-1.347;6.0747,1.0527,-1.0421;4.949,-.2858,-1.1404;-3.4454,-2.004,1.4323;-3.8469,-2.8205,-.0733;4.6815,-.2732,1.338;5.7348,1.1253,1.457;-5.0008,-.8041,-.9122;-5.6862,-1.4168,.5722;6.5723,-1.6336,.3789;7.6414,-.2323,.511;6.989,-.9877,1.9712;-3.4419,2.2711,-1.4289;-3.8575,.6583,-1.6378;-4.175,3.436,.3901;-4.4605,2.6106,1.8263; 0.8469003 0.1372293 0.1251467 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 3.08D-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= 540 540 540 540 540 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.381318376230 -677.381318376 1 6.740487690169e+02 -3.761596184347e+03 1.315253877127e+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. PT616.900S Mon Oct 7 19:35:16 2024 -14.31933 -14.31437 -14.27109 -10.26710 -10.18098 -10.15351 -10.15321 -10.15232 -10.15215 -10.15172 -10.15091 -10.15065 -10.15064 -10.15020 -10.14996 -10.14816 -0.97502 -0.86821 -0.86293 -0.80705 -0.79376 -0.77093 -0.74556 -0.71569 -0.68081 -0.64927 -0.61465 -0.59732 -0.58422 -0.57118 -0.55657 -0.54322 -0.52747 -0.51958 -0.47249 -0.46705 -0.45945 -0.45553 -0.44207 -0.43572 -0.42693 -0.42344 -0.41214 -0.40683 -0.39243 -0.38966 -0.38322 -0.37530 -0.35891 -0.35564 -0.35054 -0.34016 -0.33424 -0.32764 -0.31979 -0.31563 -0.31279 -0.30837 -0.30392 -0.30244 -0.29256 -0.27622 -0.25507 -0.22676 0.00312 0.01263 0.01685 0.02119 0.02271 0.02556 0.02916 0.03478 0.04044 0.04875 0.04971 0.05095 0.05557 0.06121 0.06351 0.06568 0.06924 0.07411 0.07813 0.08093 0.08489 0.08751 0.09042 0.09636 0.10059 0.10249 0.10778 0.11075 0.11663 0.11924 0.12004 0.12207 0.12583 0.12902 0.13311 0.14095 0.14334 0.14842 0.15569 0.15663 0.16088 0.16175 0.16389 0.16805 0.17462 0.17764 0.17817 0.18394 0.18658 0.19029 0.19204 0.19390 0.19507 0.19952 0.20287 0.20478 0.20587 0.20800 0.21212 0.21644 0.21826 0.22046 0.22397 0.22638 0.23213 0.23294 0.23667 0.23878 0.24245 0.24471 0.24564 0.24857 0.25161 0.25407 0.25758 0.26050 0.26200 0.26613 0.27011 0.27308 0.27588 0.28020 0.28066 0.28323 0.28608 0.28994 0.29144 0.29791 0.30188 0.30334 0.30381 0.31079 0.31336 0.32151 0.32364 0.32531 0.32819 0.33193 0.33898 0.34593 0.35014 0.35588 0.36380 0.37060 0.38135 0.39678 0.41024 0.41917 0.42258 0.42852 0.43449 0.44579 0.45033 0.46058 0.46854 0.47184 0.47686 0.48203 0.49565 0.49990 0.51707 0.52515 0.52964 0.53697 0.54202 0.55647 0.56778 0.57174 0.58133 0.58431 0.59345 0.60079 0.60874 0.62057 0.63281 0.63580 0.63827 0.64342 0.64755 0.65387 0.66169 0.66538 0.66886 0.67368 0.67552 0.67928 0.68411 0.68784 0.69130 0.69710 0.69924 0.70201 0.70584 0.70802 0.71268 0.72206 0.72771 0.72899 0.73170 0.74050 0.74115 0.74802 0.75217 0.75668 0.76390 0.76458 0.76975 0.77599 0.77936 0.78591 0.79470 0.79910 0.80007 0.80931 0.81674 0.82508 0.83861 0.84575 0.85025 0.86443 0.86644 0.87713 0.88873 0.90164 0.90773 0.92455 0.94854 0.95860 0.96494 0.97766 0.98987 0.99962 1.00916 1.02787 1.04242 1.05327 1.06087 1.06836 1.08907 1.09842 1.11189 1.12796 1.13551 1.15055 1.15466 1.19254 1.19514 1.20845 1.23535 1.24007 1.25376 1.26811 1.27088 1.28179 1.29470 1.29661 1.32497 1.33406 1.34247 1.35903 1.37004 1.41171 1.43092 1.44121 1.46406 1.47313 1.49055 1.50252 1.52179 1.52885 1.54636 1.54806 1.56241 1.56608 1.56895 1.57851 1.57903 1.58438 1.58979 1.59159 1.59924 1.60698 1.60864 1.61013 1.62120 1.62416 1.62614 1.63718 1.64140 1.64877 1.65430 1.65987 1.66448 1.67466 1.67579 1.68021 1.68536 1.68932 1.69749 1.70836 1.71298 1.72419 1.72805 1.73499 1.74281 1.74432 1.75283 1.76049 1.76147 1.77408 1.78136 1.78827 1.79232 1.80366 1.80465 1.81638 1.82582 1.82908 1.83548 1.85601 1.86373 1.86747 1.87523 1.90016 1.90515 1.92384 1.93595 1.94033 1.95638 1.97937 1.98549 2.00375 2.01084 2.02357 2.05462 2.05640 2.06755 2.07784 2.08666 2.10072 2.11278 2.12073 2.13424 2.14238 2.14693 2.17474 2.17910 2.19370 2.20597 2.22445 2.24047 2.25183 2.25801 2.27630 2.28092 2.28399 2.30624 2.31536 2.32330 2.33030 2.33975 2.36015 2.36915 2.37241 2.38087 2.39004 2.40295 2.41178 2.43242 2.44014 2.45372 2.45487 2.47138 2.49508 2.51727 2.52624 2.53155 2.53767 2.54344 2.54861 2.55267 2.56038 2.56535 2.57033 2.57852 2.58823 2.59069 2.59932 2.61010 2.62109 2.62763 2.63718 2.63850 2.64949 2.65267 2.65938 2.66221 2.67429 2.67501 2.67913 2.69370 2.70714 2.71222 2.72281 2.73511 2.73983 2.74512 2.75148 2.76279 2.77246 2.78026 2.79049 2.80131 2.80316 2.81280 2.81682 2.82484 2.82988 2.83716 2.84451 2.85377 2.87178 2.87709 2.89926 2.91740 2.93358 2.94429 2.95184 2.96634 2.97291 2.98833 2.99305 3.00497 3.01715 3.01858 3.02854 3.05060 3.07806 3.08728 3.09551 3.10999 3.18562 3.22946 3.27118 3.33623 3.38966 3.39719 3.43555 3.46705 3.47629 3.49269 3.56115 3.68046 3.78824 3.79543 3.81542 3.81799 3.82103 3.82345 3.83835 3.85095 3.85720 3.87338 3.87636 3.88064 3.89522 3.99223 4.00610 4.02905 4.05544 4.06850 4.10023 4.12863 4.16715 4.21772 4.26003 4.30267 4.34038 4.37537 4.40889 4.43671 4.68419 4.76577 4.79198 5.09833 5.13664 23.84622 23.86202 23.88675 23.89560 23.90700 23.91274 23.92072 23.92867 23.94503 23.94895 23.95390 23.96170 23.98391 35.53539 35.67165 35.71224 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 -0.328619 -0.442818 -0.439348 -0.026623 -0.335500 -0.363984 -0.205272 -0.578615 -0.513366 0.152513 -0.100905 -0.392335 -0.212643 -0.457595 -0.601155 0.059422 0.141912 0.141995 0.143749 0.149094 0.144462 0.152503 0.151449 0.141733 0.148485 0.153617 0.146171 0.145103 0.154503 0.152248 0.136179 0.141933 0.153958 0.150286 0.144644 0.140003 0.133489 0.157246 0.140802 0.142245 0.143619 0.290334 0.283828 0.279512 0.281742 -0.00000 1.1587 2.0635 -3.3117 4.0703 -121.5441 -94.8049 -106.4044 -7.5878 11.7284 -0.3637 -13.9596 12.7796 1.1801 -7.5878 11.7284 -0.3637 57.9734 54.1171 -7.1691 -61.4109 37.4592 -37.3494 -4.1979 8.7842 0.7543 -7.6295 -11019.7345 -1334.5140 -486.7633 -41.4343 129.6415 -231.2268 15.0298 27.2754 8.4642 -1728.1978 -1831.1996 -313.9023 68.3098 -26.2865 -34.2684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF1010 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.3813184 RMSD=2.303e-09 Dipole=1.0319328,0.4945547,-1.1202622 Quadrupole=-5.8586232,6.5813148,-0.7226915,9.552931,7.5686491,-4.4373596 PG=C01 [X(C13H29N3)] 0 -2.8451887331 3.3892309978 1.4864247733 0 -1.3849140591 4.1581692352 -0.2507702681 0 -0.7666544029 4.2825179881 1.9838356193 0 0.1900519854 -0.9388876797 -0.3090941505 0 1.4301306842 -1.5704930786 -0.9484108508 0 -1.0948926927 -1.1896833315 -1.1064769501 0 2.7102168488 -1.326488307 -0.1432177807 0 -2.370684932 -0.6633685461 -0.4342584925 0 3.9867425589 -1.8784954418 -0.7973059826 0 -2.4314748127 0.8618938018 -0.2986353741 0 3.9864043953 -3.3904940912 -1.0722089635 0 -3.7331493701 1.3494875966 0.3434802819 0 3.7836006712 -4.2612449889 0.1722141497 0 -3.8189707465 2.870677417 0.5284805392 0 3.8850114721 -5.757385576 -0.1335672174 0 -1.7418060059 3.9033595036 1.0647243558 0 0.3560140666 0.1384305117 -0.1957272082 0 0.0646894 -1.3393941173 0.70585333 0 1.559432618 -1.1721182187 -1.9637009159 0 1.262179609 -2.6479631232 -1.0603592209 0 -1.200640078 -2.2693898183 -1.2693291444 0 -0.9967767975 -0.7370915228 -2.1020932173 0 2.5898754188 -1.7567029121 0.8580631494 0 2.8350797372 -0.2467890986 0.0052900771 0 -3.2422426222 -1.0011250161 -1.0084660391 0 -2.4645307347 -1.1163381672 0.5616064305 0 4.1543939613 -1.3497784593 -1.7439514253 0 4.8428955132 -1.6380941622 -0.1546227845 0 -1.5827740145 1.2139171152 0.2960097601 0 -2.32405994 1.3149815584 -1.2934243092 0 4.942306798 -3.6594683199 -1.5387974019 0 3.2117798845 -3.63550302 -1.8086656238 0 -3.8568607612 0.8673487168 1.3212484544 0 -4.5843533554 1.0325751897 -0.2719570264 0 2.8045233771 -4.0497885181 0.6155126692 0 4.5301239593 -3.9879776935 0.9286068242 0 -3.7620791645 3.3543931853 -0.4567534776 0 -4.8146359314 3.1085920482 0.9144390444 0 3.1313933976 -6.0584766831 -0.8691768012 0 4.8682025829 -6.0098506284 -0.5447623699 0 3.7334115993 -6.3629641774 0.7651991403 0 -0.3918889858 4.2461837867 -0.422598873 0 -1.8476425855 3.6008425419 -0.9534459141 0 -0.1839009173 5.060170185 1.6981390916 0 -1.126427375 4.3975553309 2.9221300496 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:-2.8452,3.3892,1.4864;-1.3849,4.1582,-.2508;-.7667,4.2825,1.9838;.1901,-.9389,-.3091;1.4301,-1.5705,-.9484;-1.0949,-1.1897,-1.1065;2.7102,-1.3265,-.1432;-2.3707,-.6634,-.4343;3.9867,-1.8785,-.7973;-2.4315,.8619,-.2986;3.9864,-3.3905,-1.0722;-3.7331,1.3495,.3435;3.7836,-4.2612,.1722;-3.819,2.8707,.5285;3.885,-5.7574,-.1336;-1.7418,3.9034,1.0647;.356,.1384,-.1957;.0647,-1.3394,.7059;1.5594,-1.1721,-1.9637;1.2622,-2.648,-1.0604;-1.2006,-2.2694,-1.2693;-.9968,-.7371,-2.1021;2.5899,-1.7567,.8581;2.8351,-.2468,.0053;-3.2422,-1.0011,-1.0085;-2.4645,-1.1163,.5616;4.1544,-1.3498,-1.744;4.8429,-1.6381,-.1546;-1.5828,1.2139,.296;-2.3241,1.315,-1.2934;4.9423,-3.6595,-1.5388;3.2118,-3.6355,-1.8087;-3.8569,.8673,1.3212;-4.5844,1.0326,-.272;2.8045,-4.0498,.6155;4.5301,-3.988,.9286;-3.7621,3.3544,-.4568;-4.8146,3.1086,.9144;3.1314,-6.0585,-.8692;4.8682,-6.0099,-.5448;3.7334,-6.363,.7652;-.3919,4.2462,-.4226;-1.8476,3.6008,-.9534;-.1839,5.0602,1.6981;-1.1264,4.3976,2.9221; 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 CONF1010 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 1094.9474371793 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 -0.0401866292 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.396146 0.000000 2.316395 2.321890 0.000000 5.582937 5.335158 5.782378 0.000000 6.986104 6.420962 6.905192 1.531485 0.000000 5.545551 5.423640 6.293072 1.532906 2.558465 0.000000 7.467012 6.845665 6.933537 2.555187 1.531827 3.927524 0.000000 4.509738 4.924697 5.734273 2.578556 3.941247 1.535100 5.132251 0.000000 8.924105 8.099057 8.263632 3.941583 2.579528 5.137418 1.536900 6.482686 0.000000 3.121703 3.458759 4.436437 3.180460 4.609849 2.578377 5.590185 1.532486 6.996565 0.000000 9.959013 9.300975 9.529223 4.583122 3.140424 5.537538 2.598422 6.946710 1.536786 7.737596 0.000000 2.501070 3.708913 4.482580 4.588466 6.070810 3.938294 6.993904 2.552014 8.444998 1.531149 9.168594 0.000000 10.207731 9.888326 9.847978 4.917653 3.746300 5.905018 3.140772 7.154562 2.580452 8.068173 1.532294 9.381428 0.000000 1.461098 2.861730 3.664422 5.593441 7.032657 5.155601 7.790871 3.938766 9.232633 2.577688 10.133526 1.534799 10.430261 0.000000 11.470857 11.229607 11.265924 6.074657 4.921431 6.827145 4.584003 8.072990 3.936583 9.150962 2.548235 10.429362 1.530432 11.585902 0.000000 1.288260 1.386660 1.392640 5.391364 6.639048 5.574199 6.973589 4.847416 8.349447 3.403661 9.517309 3.317816 9.898862 2.380883 11.243975 0.000000 4.862616 4.380886 4.815012 1.095906 2.154224 2.167598 2.773268 2.852134 4.196674 2.881681 5.138216 4.298681 5.589354 5.041840 6.871560 4.490465 0.000000 5.606833 5.765387 5.824969 1.098289 2.157412 2.156753 2.778471 2.772709 4.234692 3.476421 4.769525 4.667438 4.759442 5.730530 5.900689 5.556859 1.755472 0.000000 7.218723 6.325763 7.123678 2.160399 1.098288 2.789370 2.159234 4.247805 2.784112 4.778806 3.406779 6.300238 4.364832 7.175123 5.457324 6.769787 2.508283 3.064108 0.000000 7.733324 7.347515 7.836763 2.152858 1.096212 2.772092 2.164314 4.186684 2.843329 5.151932 2.823631 6.550091 3.237202 7.667978 4.172134 7.513970 3.054949 2.503166 1.755706 0.000000 6.505283 6.510371 7.327955 2.150886 2.740876 1.097028 4.177558 2.155378 5.223461 3.501734 5.310477 4.702237 5.557714 6.042191 6.270560 6.621442 3.061600 2.523350 3.050272 2.500493 0.000000 5.772402 5.248012 6.476438 2.159660 2.813436 1.098052 4.233956 2.162113 5.276432 2.804919 5.738754 4.221656 6.359571 5.282111 7.273947 5.667238 2.496160 3.061706 2.596653 3.136802 1.755846 0.000000 7.511018 7.212085 7.000418 2.791098 2.154769 4.214077 1.096417 5.241434 2.169405 5.780048 2.888861 7.063558 2.857989 7.911674 4.320436 7.130391 3.113220 2.563958 3.060376 2.497492 4.376831 4.760904 0.000000 6.905060 6.105536 6.115697 2.752092 2.153049 4.191630 1.096994 5.240871 2.152430 5.390561 3.517021 6.767873 4.128367 7.366730 5.611445 6.268494 2.516857 3.059352 2.521990 3.061905 4.690693 4.400521 1.751339 0.000000 5.065309 5.535530 6.557384 3.503376 4.707320 2.157840 6.023810 1.096999 7.285094 2.152218 7.613572 2.755745 7.834849 4.205434 8.613084 5.532034 3.860904 3.740203 4.898755 4.796310 2.417579 2.511544 6.169962 6.207300 0.000000 4.615229 5.444810 5.835509 2.799360 4.201761 2.159581 5.226754 1.098060 6.636750 2.157431 7.032475 2.781595 7.005798 4.210926 7.895522 5.096354 3.178596 2.543131 4.751060 4.343388 2.505848 3.064870 5.103428 5.399211 1.755915 0.000000 9.049182 7.953050 8.356786 4.235995 2.846614 5.290275 2.156047 6.690524 1.097172 7.096062 2.154989 8.593995 3.505113 9.303265 4.700309 8.381485 4.363422 4.767319 2.610302 3.243067 5.454112 5.199828 3.063297 2.452962 7.441286 7.012864 0.000000 9.331328 8.508321 8.431708 4.707622 3.504516 6.030292 2.155353 7.284506 1.097193 7.693318 2.155562 9.095180 2.847780 9.788952 4.229249 8.692112 4.825954 4.864247 3.777701 3.829063 6.177817 6.221432 2.472994 2.447984 8.155013 7.360957 1.755883 0.000000 2.782583 3.001123 3.595986 2.853705 4.287087 2.825295 5.007629 2.162937 6.463580 1.094448 7.354480 2.155168 7.667510 2.792754 8.870190 2.801663 2.270986 3.066187 4.546748 4.984738 3.837934 3.146542 5.152814 4.662147 3.059723 2.505619 6.606745 7.044591 0.000000 3.507370 3.170621 4.687453 3.517043 4.747520 2.796274 5.800369 2.157362 7.090180 1.098377 7.874795 2.160134 8.399162 2.823878 9.482416 3.549589 3.126021 4.092547 4.660091 5.349800 3.756377 2.574224 6.181497 5.544593 2.507710 3.061403 7.019564 7.834716 1.756707 0.000000 10.930746 10.139438 10.395977 5.612277 4.128893 6.537164 3.517480 7.979754 2.152853 8.738042 1.097179 10.192946 2.152277 11.120990 2.737481 10.423630 6.104257 5.849133 4.220343 3.846477 6.304025 6.643064 3.859973 4.297789 8.621768 8.108048 2.448992 2.451892 8.348238 8.809395 0.000000 9.843342 9.181392 9.638779 4.318714 2.859821 5.002253 2.890818 6.471977 2.170367 7.372455 1.096559 8.815549 2.154627 9.860228 2.785961 9.467250 4.999954 4.636712 2.970278 2.310008 4.650441 5.118480 3.320858 3.862088 7.016742 6.647171 2.473307 3.063664 7.136826 7.444346 1.751607 0.000000 2.722252 4.405821 4.653147 4.722077 6.248736 4.213514 7.077011 2.762900 8.576132 2.157725 9.239842 1.097175 9.273586 2.154818 10.292725 3.708992 4.536612 4.541694 6.654814 6.650868 4.858573 4.740630 6.975715 6.910508 3.049019 2.539813 8.859532 9.172851 2.518471 3.063718 10.300354 8.946380 0.000000 3.416201 4.472829 5.497777 5.165558 6.588442 4.220331 7.667627 2.793366 9.067194 2.159799 9.677904 1.097153 9.911835 2.145957 10.856006 4.255373 5.021209 5.309986 6.743054 6.953408 4.831898 4.399071 7.779883 7.534031 2.545514 3.131502 9.176496 9.798942 3.060221 2.496412 10.694738 9.215862 1.759218 0.000000 9.381724 9.255939 9.168040 4.167501 3.237548 5.133312 2.828591 6.273168 2.847492 7.237124 2.163311 8.483357 1.095363 9.579723 2.155102 9.171885 4.918789 3.855008 4.059998 2.674413 4.771141 5.727934 2.315847 3.851767 6.963838 6.030835 3.831354 3.250283 6.859815 7.663365 3.059987 2.492816 8.309653 9.011855 0.000000 10.446512 10.135991 9.877776 5.446566 4.356304 6.604001 3.397704 7.780205 2.779200 8.572703 2.157749 9.854572 1.097316 10.812430 2.162218 10.081113 5.976166 5.196607 5.011937 4.053528 6.373863 7.092252 2.957723 4.209772 8.548873 7.570086 3.774101 2.606370 8.051547 8.946431 2.523073 3.058583 9.698963 10.474779 1.754863 0.000000 2.148917 2.517816 3.973721 5.837243 7.173233 5.308922 7.993721 4.251928 9.356460 2.829852 10.291321 2.158902 10.739219 1.099047 11.899872 2.588004 5.231562 6.166640 7.146935 7.850847 6.232831 5.205217 8.258291 7.530239 4.420990 4.765305 9.298207 9.952980 3.146055 2.631942 11.230824 9.965993 3.058703 2.470045 9.954493 11.162001 0.000000 2.069939 3.771249 4.348318 6.551796 8.022541 6.032890 8.798408 4.692501 10.259892 3.492658 11.119496 2.142441 11.348791 1.094037 12.465462 3.177503 6.065472 6.605748 8.199812 8.600316 6.837580 6.201999 8.860082 8.402576 4.802058 4.847424 10.362799 10.813965 3.796996 3.780829 12.125302 10.831504 2.471032 2.402168 10.458650 11.733970 1.745985 0.000000 11.424866 11.187462 11.413616 5.930883 4.800268 6.451585 4.805842 7.718109 4.267204 8.897334 2.808985 10.172041 2.177134 11.401351 1.095316 11.257274 6.823337 5.844239 5.248385 3.893856 5.769213 6.846825 4.667104 5.884574 8.137533 7.601726 4.897305 4.793705 8.744641 9.182039 3.079455 2.599981 10.079718 10.496306 2.519122 3.078220 11.674424 12.261966 0.000000 12.327403 11.940541 12.003261 6.903282 5.629491 7.688175 5.172236 8.999921 4.231884 10.028297 2.813680 11.354827 2.178999 12.469267 1.095210 12.023078 7.634332 6.815493 6.030340 4.956968 7.165675 8.038983 5.024735 6.135880 9.543672 8.884790 4.864550 4.389203 9.721359 10.292828 2.553017 3.158910 11.265194 11.790717 3.073573 2.524497 12.734935 13.380307 1.767517 0.000000 11.785731 11.744092 11.621616 6.567352 5.586532 7.319736 5.219027 8.437066 4.755634 9.556994 3.503663 10.742872 2.184347 11.931247 1.094298 11.638949 7.389068 6.220876 6.254435 4.820880 6.726182 7.889645 4.746993 6.228327 8.975241 8.122994 5.621841 4.939780 9.267745 9.994085 3.752162 3.786281 10.497564 11.178323 2.497203 2.510381 12.332988 12.759380 1.768141 1.768739 0.000000 3.224503 1.011618 2.435713 5.218860 6.118003 5.523636 6.384026 5.293342 7.538204 3.953315 8.826681 4.487956 9.495518 3.813327 10.883327 2.037630 4.181443 5.716690 5.961598 7.118423 6.619949 5.293357 6.823904 5.548263 6.000167 5.832765 7.330038 7.880324 3.336053 3.617122 9.602025 8.776594 5.144274 5.284575 8.950859 9.687796 3.486350 4.758411 10.899494 11.526913 11.444780 0.000000 2.644399 1.009200 3.203255 5.017623 6.122625 4.851720 6.760854 4.327427 8.005472 2.876018 9.106536 3.210257 9.736038 2.572038 11.005088 2.043460 4.173552 5.551236 5.950624 6.980687 5.914222 4.567388 7.188632 6.136068 4.808954 4.992768 7.820357 8.535097 2.707159 2.359602 9.957819 8.870956 4.084505 3.814448 9.090458 10.090006 1.993115 3.540389 10.867398 11.731795 11.548998 1.678536 0.000000 3.149494 2.460546 1.012900 6.336996 7.319496 6.910604 7.249546 6.487530 8.471517 5.163741 9.822423 5.310502 10.244916 4.401785 11.701740 2.041199 5.301109 6.480806 7.435705 8.313590 7.972583 6.979311 7.407383 6.335913 7.308794 6.681484 8.470905 8.577188 4.326254 5.249397 10.620163 9.972114 5.586809 6.282259 9.648529 10.231480 4.511829 5.085917 11.883038 12.373347 12.112131 2.281088 3.453777 0.000000 2.456035 3.192400 1.011468 6.375857 7.558748 6.888244 7.541941 6.198909 8.908845 4.957558 10.136543 4.768139 10.326918 3.912889 11.729221 2.018137 5.482592 6.264442 7.880765 8.438305 7.875404 7.185000 7.479717 6.765459 7.005142 6.145373 9.093472 9.029302 4.152146 5.357936 11.029281 10.282534 4.741355 5.786410 9.598462 10.309601 4.410408 4.392622 11.909309 12.500761 12.002465 3.427779 4.021814 1.680943 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:-4.6667,.3612,.8622;-4.0536,1.5171,-1.1452;-4.0196,2.5847,.9164;.7686,-.5009,-.0781;2.1353,-.1221,-.656;.207,-1.8036,-.659;2.6977,1.1746,-.0654;-1.1095,-2.2668,-.0196;4.0314,1.6267,-.681;-2.2965,-1.3291,-.2649;5.1858,.6187,-.5673;-3.5976,-1.8429,.3577;5.5401,.2195,.869;-4.8043,-.9147,.1635;6.7538,-.7101,.9391;-4.2663,1.4039,.2204;.0658,.3213,-.2546;.8545,-.6035,1.012;2.0536,-.0179,-1.7463;2.8367,-.9455,-.4779;.9575,-2.5941,-.5354;.0621,-1.6842,-1.7409;2.8107,1.0539,1.0185;1.9616,1.9759,-.2047;-1.362,-3.2629,-.4038;-.9615,-2.3832,1.0622;3.8698,1.8569,-1.7415;4.3372,2.5667,-.205;-2.0722,-.3364,.1376;-2.4358,-1.2023,-1.347;6.0747,1.0527,-1.0421;4.949,-.2858,-1.1404;-3.4454,-2.004,1.4323;-3.8469,-2.8205,-.0733;4.6815,-.2732,1.338;5.7348,1.1253,1.457;-5.0008,-.8041,-.9122;-5.6862,-1.4168,.5722;6.5723,-1.6336,.3789;7.6414,-.2323,.511;6.989,-.9877,1.9712;-3.4419,2.2711,-1.4289;-3.8575,.6583,-1.6378;-4.175,3.436,.3901;-4.4605,2.6106,1.8263; 0.8469003 0.1372293 0.1251467 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 526 RedAO= T EigKep= 3.08D-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= 540 540 540 540 540 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.381318376231 -677.381318376 1 6.740487690169e+02 -3.761596184347e+03 1.315253877127e+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 5.4080 229.26 0.0124 0.000 64 65 0.67323 64 66 -0.16711 -677.182576501 2 Singlet-A 5.9475 208.46 0.0855 0.000 64 65 -0.12816 64 66 -0.34054 64 67 0.38599 64 68 -0.29474 64 69 -0.27704 64 71 0.17103 3 Singlet-A 6.0272 205.71 0.0084 0.000 64 65 0.11989 64 66 0.18324 64 67 0.45616 64 68 0.14637 64 69 0.13677 64 70 -0.38720 64 71 -0.13441 64 72 -0.12965 4 Singlet-A 6.1040 203.12 0.0275 0.000 64 66 -0.25301 64 68 0.44980 64 69 -0.26162 64 71 -0.29997 64 72 0.21874 5 Singlet-A 6.2164 199.45 0.0374 0.000 63 65 0.42628 63 66 -0.10338 64 66 -0.40974 64 69 0.24505 64 72 -0.20926 6 Singlet-A 6.2848 197.28 0.0129 0.000 63 65 0.49271 63 67 -0.12053 64 66 0.25826 64 69 -0.34467 64 72 0.15147 7 Singlet-A 6.3621 194.88 0.0022 0.000 64 66 0.10925 64 67 0.36771 64 68 0.11484 64 69 0.12826 64 70 0.51219 64 73 0.19592 8 Singlet-A 6.4316 192.77 0.0272 0.000 63 66 0.19539 63 67 -0.30511 63 68 0.19794 63 69 0.33787 63 70 0.11464 63 71 -0.13751 63 72 -0.27813 63 74 0.18071 64 69 0.15244 9 Singlet-A 6.5247 190.02 0.0123 0.000 62 65 -0.14490 64 68 0.39541 64 71 0.46822 64 72 -0.21668 64 74 0.11558 64 75 0.10667 10 Singlet-A 6.6174 187.36 0.0485 0.000 62 65 0.34438 63 65 0.10641 64 69 0.19013 64 70 -0.19773 64 71 0.31542 64 72 0.30055 64 73 0.12631 64 74 -0.16466 PT15792S Mon Oct 7 20:42:46 2024 -14.31933 -14.31437 -14.27109 -10.26710 -10.18098 -10.15351 -10.15321 -10.15232 -10.15215 -10.15172 -10.15091 -10.15065 -10.15064 -10.15020 -10.14996 -10.14816 -0.97502 -0.86821 -0.86293 -0.80705 -0.79376 -0.77093 -0.74556 -0.71569 -0.68081 -0.64927 -0.61465 -0.59732 -0.58422 -0.57118 -0.55657 -0.54322 -0.52747 -0.51958 -0.47249 -0.46705 -0.45945 -0.45553 -0.44207 -0.43572 -0.42693 -0.42344 -0.41214 -0.40683 -0.39243 -0.38966 -0.38322 -0.37530 -0.35891 -0.35564 -0.35054 -0.34016 -0.33424 -0.32764 -0.31979 -0.31563 -0.31279 -0.30837 -0.30392 -0.30244 -0.29256 -0.27622 -0.25507 -0.22676 0.00312 0.01263 0.01685 0.02119 0.02271 0.02556 0.02916 0.03478 0.04044 0.04875 0.04971 0.05095 0.05557 0.06121 0.06351 0.06568 0.06924 0.07411 0.07813 0.08093 0.08489 0.08751 0.09042 0.09636 0.10059 0.10249 0.10778 0.11075 0.11663 0.11924 0.12004 0.12207 0.12583 0.12902 0.13311 0.14095 0.14334 0.14842 0.15569 0.15663 0.16088 0.16175 0.16389 0.16805 0.17462 0.17764 0.17817 0.18394 0.18658 0.19029 0.19204 0.19390 0.19507 0.19952 0.20287 0.20478 0.20587 0.20800 0.21212 0.21644 0.21826 0.22046 0.22397 0.22638 0.23213 0.23294 0.23667 0.23878 0.24245 0.24471 0.24564 0.24857 0.25161 0.25407 0.25758 0.26050 0.26200 0.26613 0.27011 0.27308 0.27588 0.28020 0.28066 0.28323 0.28608 0.28994 0.29144 0.29791 0.30188 0.30334 0.30381 0.31079 0.31336 0.32151 0.32364 0.32531 0.32819 0.33193 0.33898 0.34593 0.35014 0.35588 0.36380 0.37060 0.38135 0.39678 0.41024 0.41917 0.42258 0.42852 0.43449 0.44579 0.45033 0.46058 0.46854 0.47184 0.47686 0.48203 0.49565 0.49990 0.51707 0.52515 0.52964 0.53697 0.54202 0.55647 0.56778 0.57174 0.58133 0.58431 0.59345 0.60079 0.60874 0.62057 0.63281 0.63580 0.63827 0.64342 0.64755 0.65387 0.66169 0.66538 0.66886 0.67368 0.67552 0.67928 0.68411 0.68784 0.69130 0.69710 0.69924 0.70201 0.70584 0.70802 0.71268 0.72206 0.72771 0.72899 0.73170 0.74050 0.74115 0.74802 0.75217 0.75668 0.76390 0.76458 0.76975 0.77599 0.77936 0.78591 0.79470 0.79910 0.80007 0.80931 0.81674 0.82508 0.83861 0.84575 0.85025 0.86443 0.86644 0.87713 0.88873 0.90164 0.90773 0.92455 0.94854 0.95860 0.96494 0.97766 0.98987 0.99962 1.00916 1.02787 1.04242 1.05327 1.06087 1.06836 1.08907 1.09842 1.11189 1.12796 1.13551 1.15055 1.15466 1.19254 1.19514 1.20845 1.23535 1.24007 1.25376 1.26811 1.27088 1.28179 1.29470 1.29661 1.32497 1.33406 1.34247 1.35903 1.37004 1.41171 1.43092 1.44121 1.46406 1.47313 1.49055 1.50252 1.52179 1.52885 1.54636 1.54806 1.56241 1.56608 1.56895 1.57851 1.57903 1.58438 1.58979 1.59159 1.59924 1.60698 1.60864 1.61013 1.62120 1.62416 1.62614 1.63718 1.64140 1.64877 1.65430 1.65987 1.66448 1.67466 1.67579 1.68021 1.68536 1.68932 1.69749 1.70836 1.71298 1.72419 1.72805 1.73499 1.74281 1.74432 1.75283 1.76049 1.76147 1.77408 1.78136 1.78827 1.79232 1.80366 1.80465 1.81638 1.82582 1.82908 1.83548 1.85601 1.86373 1.86747 1.87523 1.90016 1.90515 1.92384 1.93595 1.94033 1.95638 1.97937 1.98549 2.00375 2.01084 2.02357 2.05462 2.05640 2.06755 2.07784 2.08666 2.10072 2.11278 2.12073 2.13424 2.14238 2.14693 2.17474 2.17910 2.19370 2.20597 2.22445 2.24047 2.25183 2.25801 2.27630 2.28092 2.28399 2.30624 2.31536 2.32330 2.33030 2.33975 2.36015 2.36915 2.37241 2.38087 2.39004 2.40295 2.41178 2.43242 2.44014 2.45372 2.45487 2.47138 2.49508 2.51727 2.52624 2.53155 2.53767 2.54344 2.54861 2.55267 2.56038 2.56535 2.57033 2.57852 2.58823 2.59069 2.59932 2.61010 2.62109 2.62763 2.63718 2.63850 2.64949 2.65267 2.65938 2.66221 2.67429 2.67501 2.67913 2.69370 2.70714 2.71222 2.72281 2.73511 2.73983 2.74512 2.75148 2.76279 2.77246 2.78026 2.79049 2.80131 2.80316 2.81280 2.81682 2.82484 2.82988 2.83716 2.84451 2.85377 2.87178 2.87709 2.89926 2.91740 2.93358 2.94429 2.95184 2.96634 2.97291 2.98833 2.99305 3.00497 3.01715 3.01858 3.02854 3.05060 3.07806 3.08728 3.09551 3.10999 3.18562 3.22946 3.27118 3.33623 3.38966 3.39719 3.43555 3.46705 3.47629 3.49269 3.56115 3.68046 3.78824 3.79543 3.81542 3.81799 3.82103 3.82345 3.83835 3.85095 3.85720 3.87338 3.87636 3.88064 3.89522 3.99223 4.00610 4.02905 4.05544 4.06850 4.10023 4.12863 4.16715 4.21772 4.26003 4.30267 4.34038 4.37537 4.40889 4.43671 4.68419 4.76577 4.79198 5.09833 5.13664 23.84622 23.86202 23.88675 23.89560 23.90700 23.91274 23.92072 23.92867 23.94503 23.94895 23.95390 23.96170 23.98391 35.53539 35.67165 35.71224 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 -0.328619 -0.442818 -0.439348 -0.026623 -0.335500 -0.363984 -0.205272 -0.578615 -0.513366 0.152513 -0.100905 -0.392335 -0.212643 -0.457595 -0.601155 0.059422 0.141912 0.141995 0.143749 0.149094 0.144462 0.152503 0.151449 0.141733 0.148485 0.153617 0.146171 0.145103 0.154503 0.152248 0.136179 0.141933 0.153958 0.150286 0.144644 0.140003 0.133489 0.157246 0.140802 0.142245 0.143619 0.290334 0.283828 0.279512 0.281742 -0.00000 1.1587 2.0635 -3.3117 4.0703 -121.5441 -94.8049 -106.4044 -7.5878 11.7284 -0.3637 -13.9596 12.7796 1.1801 -7.5878 11.7284 -0.3637 57.9734 54.1171 -7.1691 -61.4109 37.4592 -37.3494 -4.1979 8.7842 0.7543 -7.6295 -11019.7345 -1334.5140 -486.7633 -41.4343 129.6415 -231.2268 15.0298 27.2754 8.4642 -1728.1978 -1831.1996 -313.9023 68.3098 -26.2865 -34.2684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF1010 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.3813184 RMSD=2.345e-09 PG=C01 [X(C13H29N3)] 0 -2.8451887331 3.3892309978 1.4864247733 0 -1.3849140591 4.1581692352 -0.2507702681 0 -0.7666544029 4.2825179881 1.9838356193 0 0.1900519854 -0.9388876797 -0.3090941505 0 1.4301306842 -1.5704930786 -0.9484108508 0 -1.0948926927 -1.1896833315 -1.1064769501 0 2.7102168488 -1.326488307 -0.1432177807 0 -2.370684932 -0.6633685461 -0.4342584925 0 3.9867425589 -1.8784954418 -0.7973059826 0 -2.4314748127 0.8618938018 -0.2986353741 0 3.9864043953 -3.3904940912 -1.0722089635 0 -3.7331493701 1.3494875966 0.3434802819 0 3.7836006712 -4.2612449889 0.1722141497 0 -3.8189707465 2.870677417 0.5284805392 0 3.8850114721 -5.757385576 -0.1335672174 0 -1.7418060059 3.9033595036 1.0647243558 0 0.3560140666 0.1384305117 -0.1957272082 0 0.0646894 -1.3393941173 0.70585333 0 1.559432618 -1.1721182187 -1.9637009159 0 1.262179609 -2.6479631232 -1.0603592209 0 -1.200640078 -2.2693898183 -1.2693291444 0 -0.9967767975 -0.7370915228 -2.1020932173 0 2.5898754188 -1.7567029121 0.8580631494 0 2.8350797372 -0.2467890986 0.0052900771 0 -3.2422426222 -1.0011250161 -1.0084660391 0 -2.4645307347 -1.1163381672 0.5616064305 0 4.1543939613 -1.3497784593 -1.7439514253 0 4.8428955132 -1.6380941622 -0.1546227845 0 -1.5827740145 1.2139171152 0.2960097601 0 -2.32405994 1.3149815584 -1.2934243092 0 4.942306798 -3.6594683199 -1.5387974019 0 3.2117798845 -3.63550302 -1.8086656238 0 -3.8568607612 0.8673487168 1.3212484544 0 -4.5843533554 1.0325751897 -0.2719570264 0 2.8045233771 -4.0497885181 0.6155126692 0 4.5301239593 -3.9879776935 0.9286068242 0 -3.7620791645 3.3543931853 -0.4567534776 0 -4.8146359314 3.1085920482 0.9144390444 0 3.1313933976 -6.0584766831 -0.8691768012 0 4.8682025829 -6.0098506284 -0.5447623699 0 3.7334115993 -6.3629641774 0.7651991403 0 -0.3918889858 4.2461837867 -0.422598873 0 -1.8476425855 3.6008425419 -0.9534459141 0 -0.1839009173 5.060170185 1.6981390916 0 -1.126427375 4.3975553309 2.9221300496 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:-2.8452,3.3892,1.4864;-1.3849,4.1582,-.2508;-.7667,4.2825,1.9838;.1901,-.9389,-.3091;1.4301,-1.5705,-.9484;-1.0949,-1.1897,-1.1065;2.7102,-1.3265,-.1432;-2.3707,-.6634,-.4343;3.9867,-1.8785,-.7973;-2.4315,.8619,-.2986;3.9864,-3.3905,-1.0722;-3.7331,1.3495,.3435;3.7836,-4.2612,.1722;-3.819,2.8707,.5285;3.885,-5.7574,-.1336;-1.7418,3.9034,1.0647;.356,.1384,-.1957;.0647,-1.3394,.7059;1.5594,-1.1721,-1.9637;1.2622,-2.648,-1.0604;-1.2006,-2.2694,-1.2693;-.9968,-.7371,-2.1021;2.5899,-1.7567,.8581;2.8351,-.2468,.0053;-3.2422,-1.0011,-1.0085;-2.4645,-1.1163,.5616;4.1544,-1.3498,-1.744;4.8429,-1.6381,-.1546;-1.5828,1.2139,.296;-2.3241,1.315,-1.2934;4.9423,-3.6595,-1.5388;3.2118,-3.6355,-1.8087;-3.8569,.8673,1.3212;-4.5844,1.0326,-.272;2.8045,-4.0498,.6155;4.5301,-3.988,.9286;-3.7621,3.3544,-.4568;-4.8146,3.1086,.9144;3.1314,-6.0585,-.8692;4.8682,-6.0099,-.5448;3.7334,-6.363,.7652;-.3919,4.2462,-.4226;-1.8476,3.6008,-.9534;-.1839,5.0602,1.6981;-1.1264,4.3976,2.9221; 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 CONF1010 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 1094.9474371793 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 -0.0401866292 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.396146 0.000000 2.316395 2.321890 0.000000 5.582937 5.335158 5.782378 0.000000 6.986104 6.420962 6.905192 1.531485 0.000000 5.545551 5.423640 6.293072 1.532906 2.558465 0.000000 7.467012 6.845665 6.933537 2.555187 1.531827 3.927524 0.000000 4.509738 4.924697 5.734273 2.578556 3.941247 1.535100 5.132251 0.000000 8.924105 8.099057 8.263632 3.941583 2.579528 5.137418 1.536900 6.482686 0.000000 3.121703 3.458759 4.436437 3.180460 4.609849 2.578377 5.590185 1.532486 6.996565 0.000000 9.959013 9.300975 9.529223 4.583122 3.140424 5.537538 2.598422 6.946710 1.536786 7.737596 0.000000 2.501070 3.708913 4.482580 4.588466 6.070810 3.938294 6.993904 2.552014 8.444998 1.531149 9.168594 0.000000 10.207731 9.888326 9.847978 4.917653 3.746300 5.905018 3.140772 7.154562 2.580452 8.068173 1.532294 9.381428 0.000000 1.461098 2.861730 3.664422 5.593441 7.032657 5.155601 7.790871 3.938766 9.232633 2.577688 10.133526 1.534799 10.430261 0.000000 11.470857 11.229607 11.265924 6.074657 4.921431 6.827145 4.584003 8.072990 3.936583 9.150962 2.548235 10.429362 1.530432 11.585902 0.000000 1.288260 1.386660 1.392640 5.391364 6.639048 5.574199 6.973589 4.847416 8.349447 3.403661 9.517309 3.317816 9.898862 2.380883 11.243975 0.000000 4.862616 4.380886 4.815012 1.095906 2.154224 2.167598 2.773268 2.852134 4.196674 2.881681 5.138216 4.298681 5.589354 5.041840 6.871560 4.490465 0.000000 5.606833 5.765387 5.824969 1.098289 2.157412 2.156753 2.778471 2.772709 4.234692 3.476421 4.769525 4.667438 4.759442 5.730530 5.900689 5.556859 1.755472 0.000000 7.218723 6.325763 7.123678 2.160399 1.098288 2.789370 2.159234 4.247805 2.784112 4.778806 3.406779 6.300238 4.364832 7.175123 5.457324 6.769787 2.508283 3.064108 0.000000 7.733324 7.347515 7.836763 2.152858 1.096212 2.772092 2.164314 4.186684 2.843329 5.151932 2.823631 6.550091 3.237202 7.667978 4.172134 7.513970 3.054949 2.503166 1.755706 0.000000 6.505283 6.510371 7.327955 2.150886 2.740876 1.097028 4.177558 2.155378 5.223461 3.501734 5.310477 4.702237 5.557714 6.042191 6.270560 6.621442 3.061600 2.523350 3.050272 2.500493 0.000000 5.772402 5.248012 6.476438 2.159660 2.813436 1.098052 4.233956 2.162113 5.276432 2.804919 5.738754 4.221656 6.359571 5.282111 7.273947 5.667238 2.496160 3.061706 2.596653 3.136802 1.755846 0.000000 7.511018 7.212085 7.000418 2.791098 2.154769 4.214077 1.096417 5.241434 2.169405 5.780048 2.888861 7.063558 2.857989 7.911674 4.320436 7.130391 3.113220 2.563958 3.060376 2.497492 4.376831 4.760904 0.000000 6.905060 6.105536 6.115697 2.752092 2.153049 4.191630 1.096994 5.240871 2.152430 5.390561 3.517021 6.767873 4.128367 7.366730 5.611445 6.268494 2.516857 3.059352 2.521990 3.061905 4.690693 4.400521 1.751339 0.000000 5.065309 5.535530 6.557384 3.503376 4.707320 2.157840 6.023810 1.096999 7.285094 2.152218 7.613572 2.755745 7.834849 4.205434 8.613084 5.532034 3.860904 3.740203 4.898755 4.796310 2.417579 2.511544 6.169962 6.207300 0.000000 4.615229 5.444810 5.835509 2.799360 4.201761 2.159581 5.226754 1.098060 6.636750 2.157431 7.032475 2.781595 7.005798 4.210926 7.895522 5.096354 3.178596 2.543131 4.751060 4.343388 2.505848 3.064870 5.103428 5.399211 1.755915 0.000000 9.049182 7.953050 8.356786 4.235995 2.846614 5.290275 2.156047 6.690524 1.097172 7.096062 2.154989 8.593995 3.505113 9.303265 4.700309 8.381485 4.363422 4.767319 2.610302 3.243067 5.454112 5.199828 3.063297 2.452962 7.441286 7.012864 0.000000 9.331328 8.508321 8.431708 4.707622 3.504516 6.030292 2.155353 7.284506 1.097193 7.693318 2.155562 9.095180 2.847780 9.788952 4.229249 8.692112 4.825954 4.864247 3.777701 3.829063 6.177817 6.221432 2.472994 2.447984 8.155013 7.360957 1.755883 0.000000 2.782583 3.001123 3.595986 2.853705 4.287087 2.825295 5.007629 2.162937 6.463580 1.094448 7.354480 2.155168 7.667510 2.792754 8.870190 2.801663 2.270986 3.066187 4.546748 4.984738 3.837934 3.146542 5.152814 4.662147 3.059723 2.505619 6.606745 7.044591 0.000000 3.507370 3.170621 4.687453 3.517043 4.747520 2.796274 5.800369 2.157362 7.090180 1.098377 7.874795 2.160134 8.399162 2.823878 9.482416 3.549589 3.126021 4.092547 4.660091 5.349800 3.756377 2.574224 6.181497 5.544593 2.507710 3.061403 7.019564 7.834716 1.756707 0.000000 10.930746 10.139438 10.395977 5.612277 4.128893 6.537164 3.517480 7.979754 2.152853 8.738042 1.097179 10.192946 2.152277 11.120990 2.737481 10.423630 6.104257 5.849133 4.220343 3.846477 6.304025 6.643064 3.859973 4.297789 8.621768 8.108048 2.448992 2.451892 8.348238 8.809395 0.000000 9.843342 9.181392 9.638779 4.318714 2.859821 5.002253 2.890818 6.471977 2.170367 7.372455 1.096559 8.815549 2.154627 9.860228 2.785961 9.467250 4.999954 4.636712 2.970278 2.310008 4.650441 5.118480 3.320858 3.862088 7.016742 6.647171 2.473307 3.063664 7.136826 7.444346 1.751607 0.000000 2.722252 4.405821 4.653147 4.722077 6.248736 4.213514 7.077011 2.762900 8.576132 2.157725 9.239842 1.097175 9.273586 2.154818 10.292725 3.708992 4.536612 4.541694 6.654814 6.650868 4.858573 4.740630 6.975715 6.910508 3.049019 2.539813 8.859532 9.172851 2.518471 3.063718 10.300354 8.946380 0.000000 3.416201 4.472829 5.497777 5.165558 6.588442 4.220331 7.667627 2.793366 9.067194 2.159799 9.677904 1.097153 9.911835 2.145957 10.856006 4.255373 5.021209 5.309986 6.743054 6.953408 4.831898 4.399071 7.779883 7.534031 2.545514 3.131502 9.176496 9.798942 3.060221 2.496412 10.694738 9.215862 1.759218 0.000000 9.381724 9.255939 9.168040 4.167501 3.237548 5.133312 2.828591 6.273168 2.847492 7.237124 2.163311 8.483357 1.095363 9.579723 2.155102 9.171885 4.918789 3.855008 4.059998 2.674413 4.771141 5.727934 2.315847 3.851767 6.963838 6.030835 3.831354 3.250283 6.859815 7.663365 3.059987 2.492816 8.309653 9.011855 0.000000 10.446512 10.135991 9.877776 5.446566 4.356304 6.604001 3.397704 7.780205 2.779200 8.572703 2.157749 9.854572 1.097316 10.812430 2.162218 10.081113 5.976166 5.196607 5.011937 4.053528 6.373863 7.092252 2.957723 4.209772 8.548873 7.570086 3.774101 2.606370 8.051547 8.946431 2.523073 3.058583 9.698963 10.474779 1.754863 0.000000 2.148917 2.517816 3.973721 5.837243 7.173233 5.308922 7.993721 4.251928 9.356460 2.829852 10.291321 2.158902 10.739219 1.099047 11.899872 2.588004 5.231562 6.166640 7.146935 7.850847 6.232831 5.205217 8.258291 7.530239 4.420990 4.765305 9.298207 9.952980 3.146055 2.631942 11.230824 9.965993 3.058703 2.470045 9.954493 11.162001 0.000000 2.069939 3.771249 4.348318 6.551796 8.022541 6.032890 8.798408 4.692501 10.259892 3.492658 11.119496 2.142441 11.348791 1.094037 12.465462 3.177503 6.065472 6.605748 8.199812 8.600316 6.837580 6.201999 8.860082 8.402576 4.802058 4.847424 10.362799 10.813965 3.796996 3.780829 12.125302 10.831504 2.471032 2.402168 10.458650 11.733970 1.745985 0.000000 11.424866 11.187462 11.413616 5.930883 4.800268 6.451585 4.805842 7.718109 4.267204 8.897334 2.808985 10.172041 2.177134 11.401351 1.095316 11.257274 6.823337 5.844239 5.248385 3.893856 5.769213 6.846825 4.667104 5.884574 8.137533 7.601726 4.897305 4.793705 8.744641 9.182039 3.079455 2.599981 10.079718 10.496306 2.519122 3.078220 11.674424 12.261966 0.000000 12.327403 11.940541 12.003261 6.903282 5.629491 7.688175 5.172236 8.999921 4.231884 10.028297 2.813680 11.354827 2.178999 12.469267 1.095210 12.023078 7.634332 6.815493 6.030340 4.956968 7.165675 8.038983 5.024735 6.135880 9.543672 8.884790 4.864550 4.389203 9.721359 10.292828 2.553017 3.158910 11.265194 11.790717 3.073573 2.524497 12.734935 13.380307 1.767517 0.000000 11.785731 11.744092 11.621616 6.567352 5.586532 7.319736 5.219027 8.437066 4.755634 9.556994 3.503663 10.742872 2.184347 11.931247 1.094298 11.638949 7.389068 6.220876 6.254435 4.820880 6.726182 7.889645 4.746993 6.228327 8.975241 8.122994 5.621841 4.939780 9.267745 9.994085 3.752162 3.786281 10.497564 11.178323 2.497203 2.510381 12.332988 12.759380 1.768141 1.768739 0.000000 3.224503 1.011618 2.435713 5.218860 6.118003 5.523636 6.384026 5.293342 7.538204 3.953315 8.826681 4.487956 9.495518 3.813327 10.883327 2.037630 4.181443 5.716690 5.961598 7.118423 6.619949 5.293357 6.823904 5.548263 6.000167 5.832765 7.330038 7.880324 3.336053 3.617122 9.602025 8.776594 5.144274 5.284575 8.950859 9.687796 3.486350 4.758411 10.899494 11.526913 11.444780 0.000000 2.644399 1.009200 3.203255 5.017623 6.122625 4.851720 6.760854 4.327427 8.005472 2.876018 9.106536 3.210257 9.736038 2.572038 11.005088 2.043460 4.173552 5.551236 5.950624 6.980687 5.914222 4.567388 7.188632 6.136068 4.808954 4.992768 7.820357 8.535097 2.707159 2.359602 9.957819 8.870956 4.084505 3.814448 9.090458 10.090006 1.993115 3.540389 10.867398 11.731795 11.548998 1.678536 0.000000 3.149494 2.460546 1.012900 6.336996 7.319496 6.910604 7.249546 6.487530 8.471517 5.163741 9.822423 5.310502 10.244916 4.401785 11.701740 2.041199 5.301109 6.480806 7.435705 8.313590 7.972583 6.979311 7.407383 6.335913 7.308794 6.681484 8.470905 8.577188 4.326254 5.249397 10.620163 9.972114 5.586809 6.282259 9.648529 10.231480 4.511829 5.085917 11.883038 12.373347 12.112131 2.281088 3.453777 0.000000 2.456035 3.192400 1.011468 6.375857 7.558748 6.888244 7.541941 6.198909 8.908845 4.957558 10.136543 4.768139 10.326918 3.912889 11.729221 2.018137 5.482592 6.264442 7.880765 8.438305 7.875404 7.185000 7.479717 6.765459 7.005142 6.145373 9.093472 9.029302 4.152146 5.357936 11.029281 10.282534 4.741355 5.786410 9.598462 10.309601 4.410408 4.392622 11.909309 12.500761 12.002465 3.427779 4.021814 1.680943 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:-4.6667,.3612,.8622;-4.0536,1.5171,-1.1452;-4.0196,2.5847,.9164;.7686,-.5009,-.0781;2.1353,-.1221,-.656;.207,-1.8036,-.659;2.6977,1.1746,-.0654;-1.1095,-2.2668,-.0196;4.0314,1.6267,-.681;-2.2965,-1.3291,-.2649;5.1858,.6187,-.5673;-3.5976,-1.8429,.3577;5.5401,.2195,.869;-4.8043,-.9147,.1635;6.7538,-.7101,.9391;-4.2663,1.4039,.2204;.0658,.3213,-.2546;.8545,-.6035,1.012;2.0536,-.0179,-1.7463;2.8367,-.9455,-.4779;.9575,-2.5941,-.5354;.0621,-1.6842,-1.7409;2.8107,1.0539,1.0185;1.9616,1.9759,-.2047;-1.362,-3.2629,-.4038;-.9615,-2.3832,1.0622;3.8698,1.8569,-1.7415;4.3372,2.5667,-.205;-2.0722,-.3364,.1376;-2.4358,-1.2023,-1.347;6.0747,1.0527,-1.0421;4.949,-.2858,-1.1404;-3.4454,-2.004,1.4323;-3.8469,-2.8205,-.0733;4.6815,-.2732,1.338;5.7348,1.1253,1.457;-5.0008,-.8041,-.9122;-5.6862,-1.4168,.5722;6.5723,-1.6336,.3789;7.6414,-.2323,.511;6.989,-.9877,1.9712;-3.4419,2.2711,-1.4289;-3.8575,.6583,-1.6378;-4.175,3.436,.3901;-4.4605,2.6106,1.8263; 0.8469003 0.1372293 0.1251467 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= 2.20D-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= 967 967 967 967 967 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -677.388743453486 -677.422359175603 -0.033615722117 -677.422374883214 -0.000015707611 -677.422465001493 -0.000090118279 -677.422467305098 -0.000002303605 -677.422467548583 -0.000000243484 -677.422467585183 -0.000000036601 -677.422467590305 -0.000000005122 -677.422467590539 -0.000000000235 -677.422467590547 -0.000000000007 -677.422467591 10 6.739246429220e+02 -3.761670433238e+03 1.315411102898e+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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4.86616 4.87877 4.89143 4.90076 4.91556 4.92402 4.93077 4.94303 4.97874 4.99223 5.00057 5.03033 5.08316 5.11591 5.17799 5.19797 5.26112 5.27225 5.33289 5.35884 5.36712 5.41729 5.46395 5.51550 5.54558 5.55308 5.56819 5.57595 5.58197 5.59209 5.59784 5.62114 5.63261 5.66305 5.72459 5.75045 5.76318 5.78813 5.79649 5.80334 5.85682 5.86273 5.87138 5.88152 5.88776 5.89449 5.90608 5.90775 6.00732 6.17961 6.30848 6.34571 6.36601 6.56550 7.15581 7.18111 7.19590 7.20611 7.21598 7.22664 7.24302 7.25522 7.28397 7.28806 7.31830 7.32715 7.33269 7.35357 7.36058 7.36892 7.37440 7.38923 7.39749 7.43272 7.45253 7.49403 7.50997 7.56085 7.57889 7.61483 7.63823 7.69740 7.71942 7.75335 7.75614 7.78841 7.80916 7.83084 7.85398 7.86252 7.91343 7.94659 7.97224 8.01083 8.02475 8.04669 8.05536 8.10678 8.12733 8.16887 8.17504 8.19268 8.21085 8.22086 8.24668 8.26142 8.29315 8.31966 8.34134 8.38313 8.39691 8.42807 8.52348 8.55147 8.57854 8.67905 8.70392 8.78540 8.80380 10.34913 10.35648 10.40293 10.40716 10.44674 10.50598 10.68476 10.69591 10.77657 10.83238 11.11964 11.20415 11.33578 11.33867 11.50152 24.23238 24.27413 24.32833 24.37155 24.41013 24.45429 24.48835 24.51826 24.53965 24.54756 24.55438 24.55686 25.18374 36.01996 36.04542 36.34979 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 -1.059815 -0.865436 -0.927148 -0.353540 -0.491116 -0.165258 -0.086455 -0.253387 -0.294415 -0.382649 -0.254937 -0.255875 -0.248795 -0.136936 -0.607055 1.527472 0.160621 0.150283 0.143805 0.171286 0.134885 0.157333 0.164772 0.134834 0.138960 0.159387 0.139945 0.138724 0.183392 0.164039 0.134229 0.168812 0.158517 0.150494 0.167364 0.140830 0.163863 0.133279 0.154858 0.155833 0.145554 0.257248 0.266067 0.261756 0.254372 -0.00000 1.1403 2.1301 -3.2534 4.0524 -121.4768 -94.7796 -106.0861 -7.7060 11.5821 -0.3252 -14.0293 12.6679 1.3614 -7.7060 11.5821 -0.3252 54.9478 54.2139 -7.1802 -60.8393 38.9278 -37.3011 -4.8909 8.9459 0.8027 -7.2165 -11013.7982 -1335.3435 -486.3224 -43.3028 128.3633 -230.4936 15.3704 27.3245 8.3205 -1729.8467 -1825.6991 -313.3907 66.8157 -25.4531 -34.6608 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Single Point CONF1010 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-677.4224676 RMSD=4.451e-09 Dipole=1.0444684,0.5105347,-1.0910378 Quadrupole=-6.0025953,6.5609458,-0.5583505,9.5584007,7.4896882,-4.3750008 PG=C01 [X(C13H29N3)] 0 -2.8451887331 3.3892309978 1.4864247733 0 -1.3849140591 4.1581692352 -0.2507702681 0 -0.7666544029 4.2825179881 1.9838356193 0 0.1900519854 -0.9388876797 -0.3090941505 0 1.4301306842 -1.5704930786 -0.9484108508 0 -1.0948926927 -1.1896833315 -1.1064769501 0 2.7102168488 -1.326488307 -0.1432177807 0 -2.370684932 -0.6633685461 -0.4342584925 0 3.9867425589 -1.8784954418 -0.7973059826 0 -2.4314748127 0.8618938018 -0.2986353741 0 3.9864043953 -3.3904940912 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