Gaussian 16 GINC-HAMILTON27 ALCAMI Optimization Hydroprene CONF279 water EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 74 74 598 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C17H30O2)] C1[X(C17H30O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 236.1806999999999 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8739,-.87,.6326;3.325,-2.4805,-.8107;-4.1033,-.4751,-.119;-3.3251,.5456,-.9543;-2.6733,1.6821,-.173;-1.8124,2.5667,-1.0667;-1.114,3.7232,-.3499;-3.2235,-1.1674,.9371;-5.3303,.1361,.5453;-.0931,3.2304,.6705;-.4448,4.6464,-1.3616;-1.9913,-1.7641,.3511;-.7493,-1.381,.6675;.4742,-1.9024,.0658;.3307,-2.9912,-.9481;1.6349,-1.3396,.4696;2.9891,-1.6526,.0123;5.2627,-1.0374,.312;6.0502,-.055,1.1414;-4.4501,-1.2512,-.8107;-4.0011,.9669,-1.7057;-2.5476,.0208,-1.5197;-2.061,1.2703,.633;-3.4389,2.2963,.3117;-1.0527,1.9489,-1.5611;-2.4387,2.9726,-1.8689;-1.8779,4.3019,.1834;-3.8182,-1.9591,1.405;-2.9596,-.4637,1.7307;-5.0549,.8889,1.2862;-5.9789,.6168,-.1894;-5.9216,-.6249,1.0579;.671,2.613,.1903;-.5494,2.6319,1.46;.4164,4.0661,1.1538;.325,4.1154,-1.9274;-1.165,5.0436,-2.0794;.0355,5.4958,-.8723;-2.148,-2.5331,-.4002;-.6203,-.6023,1.4144;-.2495,-2.6328,-1.8006;-.2244,-3.829,-.5236;1.2769,-3.3646,-1.3173;1.5784,-.5539,1.2145;5.4208,-.8595,-.7537;5.571,-2.0619,.5314;5.9165,-.2288,2.2091;7.1102,-.1703,.9165;5.7736,.9753,.9178; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491496/Gau-2166942.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491496/" 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 Hydroprene CONF279 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 46 47 48 49 16 16 12 12 12 12 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R45 R46 R47 R48 1 1 2 3 3 3 3 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 13 13 14 14 15 15 15 16 16 18 18 18 19 19 19 17 18 17 4 8 9 20 5 21 22 6 23 24 7 25 26 10 11 27 12 28 29 30 31 32 33 34 35 36 37 38 13 39 14 40 15 16 41 42 43 17 44 19 45 46 47 48 49 1.3343 1.4351 1.2147 1.5313 1.5391 1.5233 1.0959 1.5253 1.0951 1.0952 1.524 1.0928 1.0947 1.5294 1.097 1.0956 1.5252 1.5244 1.0968 1.4893 1.0952 1.093 1.0915 1.0916 1.0916 1.0935 1.0907 1.0916 1.093 1.0917 1.0916 1.3376 1.0864 1.4598 1.0867 1.4947 1.3517 1.0917 1.091 1.0821 1.4632 1.0841 1.5076 1.092 1.0921 1.09 1.0897 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 4 4 4 8 8 9 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 10 10 11 3 3 3 12 12 28 3 3 3 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 8 8 13 12 12 14 13 13 15 14 14 14 41 41 42 14 14 17 1 1 2 1 1 1 19 19 45 18 18 18 47 47 48 1 3 3 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 9 20 9 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 10 11 27 11 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 39 39 14 40 40 15 16 16 41 42 43 42 43 43 17 44 44 2 16 16 19 45 46 45 46 46 47 48 49 48 49 49 118.0034 112.5587 112.3202 106.776 109.9783 107.1834 107.7236 115.7467 108.4827 108.844 109.181 108.5464 105.562 111.9327 109.6601 110.245 109.5565 109.209 106.0644 114.9639 109.1841 108.7517 108.7124 108.9098 105.9387 112.0191 110.3249 107.9895 110.2342 108.1418 107.9957 112.5314 107.9393 110.2834 109.1326 110.1114 106.6385 111.682 111.2083 111.1858 107.6439 107.3842 107.53 110.8756 112.4306 111.1791 107.4836 107.483 107.1522 111.0124 111.5375 111.5231 107.5224 107.4687 107.5698 124.0823 115.8697 120.0164 125.339 118.5581 116.0862 117.3416 116.6106 126.0427 109.9708 110.1381 113.5043 106.5927 108.1606 108.2161 127.7556 117.5333 114.7087 122.097 110.058 127.8432 107.8557 109.8231 109.7391 110.7977 110.6894 107.9363 111.7673 109.0059 111.7502 107.7362 108.6908 107.7306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 18 18 17 17 17 8 8 8 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 8 8 8 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 3 3 28 28 29 29 8 8 39 39 12 12 40 40 13 13 13 16 16 16 13 13 15 15 14 14 44 44 1 1 1 45 45 45 46 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 2 16 19 45 46 5 21 22 5 21 22 5 21 22 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 10 11 27 10 11 27 10 11 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 39 13 39 13 39 14 40 14 40 15 16 15 16 41 42 43 41 42 43 17 44 17 44 1 2 1 2 47 48 49 47 48 49 47 48 49 -0.6164 179.8248 -179.6481 59.5108 -58.9881 -59.0997 177.8204 63.4289 65.6842 -57.3957 -171.7872 -176.4455 60.4746 -53.9169 -52.8565 -173.3396 70.5238 -178.9144 60.6026 -55.534 64.2474 -56.2356 -172.3722 -65.3876 54.8876 174.6831 60.8052 -178.9197 -59.1241 177.3052 -62.4197 57.3759 174.4364 52.6301 -63.7909 -62.8519 175.3418 58.9208 51.7504 -70.0559 173.5231 -179.4506 -56.994 58.1675 -57.5848 64.8718 -179.9668 58.1838 -179.3596 -64.1981 64.6363 -172.1585 -54.3403 -58.0737 65.1315 -177.0503 -173.0669 -49.8617 67.9565 58.9144 -61.436 178.425 -64.3419 175.3077 55.1687 177.8011 57.4507 -62.6883 -61.8582 58.0315 178.3297 62.3803 -177.73 -57.4318 -179.6726 -59.7829 60.5153 117.1797 -60.7714 -123.0265 59.0224 -6.2965 175.7524 -176.9779 1.4714 0.893 179.3422 -2.5471 176.6777 178.9694 -1.8057 61.5474 -55.6384 -177.1427 -117.5954 125.2187 3.7144 -178.7396 0.66 0.4089 179.8084 179.1446 -0.3821 -0.2693 -179.796 60.6941 179.6722 -61.367 -179.0763 -60.0982 58.8626 -59.3686 59.6096 178.5703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 617 A 598 A 924 617 1445.2084503953 49 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= 598 RedAO= T EigKep= 1.41D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 4.12D-07 NBFU= 597 Berny optimization. local minimum Step number 49 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00133 0.00270 0.00323 0.00358 0.00386 0.00433 0.00446 0.00509 0.00653 0.00775 0.01006 0.01105 0.01166 0.01671 0.01911 0.02021 0.02307 0.02493 0.02837 0.03046 0.03477 0.03564 0.03655 0.03763 0.04034 0.04597 0.04776 0.04815 0.04918 0.04928 0.04931 0.05034 0.05146 0.05405 0.05424 0.05507 0.05542 0.05572 0.05579 0.05613 0.05641 0.05672 0.05915 0.05945 0.07080 0.07523 0.07928 0.08401 0.08817 0.08970 0.09413 0.10957 0.12281 0.12565 0.12778 0.12944 0.13359 0.13658 0.15311 0.15645 0.15777 0.15896 0.15918 0.15977 0.15987 0.16000 0.16004 0.16017 0.16019 0.16030 0.16040 0.16091 0.16176 0.16200 0.16267 0.16785 0.17294 0.17568 0.19277 0.19389 0.21067 0.21776 0.22308 0.22722 0.23039 0.23494 0.24247 0.24783 0.25932 0.26689 0.27520 0.29132 0.29522 0.29735 0.30011 0.30426 0.30579 0.31072 0.31869 0.32696 0.32993 0.33484 0.33586 0.33891 0.34016 0.34071 0.34112 0.34190 0.34230 0.34247 0.34285 0.34384 0.34463 0.34480 0.34535 0.34574 0.34579 0.34621 0.34628 0.34634 0.34636 0.34673 0.34711 0.34785 0.34798 0.34836 0.35038 0.35186 0.35278 0.35455 0.35533 0.35869 0.37374 0.38813 0.40337 0.45329 0.47100 0.61368 0.62606 0.73865 -2.92104682e-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 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 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-2.88281 -1.80673 2.42126 0.29334 -3.07043 0.04706 0.03720 -3.12849 -3.05245 0.10724 0.11238 -3.01110 1.05762 -3.14147 -1.05729 3.13330 -1.06580 1.01839 -1.01874 1.06534 -3.13366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001552 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.813197e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 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 13 13 14 14 15 15 15 16 16 18 18 18 19 19 19 17 18 17 4 8 9 20 5 21 22 6 23 24 7 25 26 10 11 27 12 28 29 30 31 32 33 34 35 36 37 38 13 39 14 40 15 16 41 42 43 17 44 19 45 46 47 48 49 1.3576 1.4555 1.2263 1.5425 1.5536 1.5327 1.0974 1.5341 1.0969 1.0962 1.5326 1.0914 1.096 1.5392 1.0989 1.0973 1.5359 1.5337 1.0986 1.4961 1.0969 1.0942 1.0943 1.0945 1.0946 1.0961 1.0929 1.0946 1.0963 1.0946 1.0947 1.3437 1.0874 1.461 1.0876 1.5036 1.3603 1.0955 1.0922 1.0857 1.4604 1.084 1.512 1.0922 1.0922 1.0928 1.0931 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 4 4 4 8 8 9 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 10 10 11 3 3 3 12 12 28 3 3 3 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 8 8 13 12 12 14 13 13 15 14 14 14 41 41 42 14 14 17 1 1 2 1 1 1 19 19 45 18 18 18 47 47 48 1 3 3 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 9 20 9 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 10 11 27 11 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 39 39 14 40 40 15 16 16 41 42 43 42 43 43 17 44 44 2 16 16 19 45 46 45 46 46 47 48 49 48 49 49 117.2145 112.6776 112.467 106.6287 109.8319 107.0518 107.8733 115.8488 108.5632 108.2619 109.431 108.2035 106.0945 112.2875 109.2879 110.2777 109.1251 109.3656 106.3125 114.9026 109.0802 108.9848 108.1487 109.1258 106.2489 111.8124 110.4664 107.9972 110.1575 108.2221 108.0597 112.7947 107.6452 109.6816 109.5617 109.9392 107.0303 111.23 110.9371 111.0458 107.8624 107.653 107.9605 110.4168 112.2719 110.901 107.6633 107.8111 107.5982 110.5475 111.3666 111.3468 107.7704 107.6893 107.9616 123.8048 115.9894 120.0822 126.0537 118.2697 115.559 118.5751 116.6802 124.717 109.7485 110.4132 112.2492 107.0341 108.1693 109.0637 127.456 118.356 114.1753 121.6277 110.1234 128.2407 107.3467 108.5061 108.5332 111.8723 111.8846 108.5896 111.0044 109.2628 110.9647 108.3312 108.8456 108.3554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 18 18 17 17 17 8 8 8 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 8 8 8 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 3 3 28 28 29 29 8 8 39 39 12 12 40 40 13 13 13 16 16 16 13 13 15 15 14 14 44 44 1 1 1 45 45 45 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 2 16 19 45 46 5 21 22 5 21 22 5 21 22 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 10 11 27 10 11 27 10 11 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 39 13 39 13 39 14 40 14 40 15 16 15 16 41 42 43 41 42 43 17 44 17 44 1 2 1 2 47 48 49 47 48 49 47 48 0.3412 -178.7015 178.9674 57.8948 -59.9299 -57.5143 178.9373 64.1808 67.2837 -56.2647 -171.0212 -174.6739 61.7777 -52.9788 -49.3739 -170.3576 73.5268 -175.6006 63.4157 -52.6999 67.5347 -53.449 -169.5646 -64.0484 56.0151 176.0798 62.2975 -177.639 -57.5743 178.6462 -61.2903 58.7744 170.0241 48.787 -67.7349 -66.882 171.8809 55.359 48.2978 -72.9393 170.5388 -172.4933 -50.8954 64.7059 -51.1628 70.435 -173.9636 64.7496 -173.6525 -58.0512 66.8038 -170.1338 -52.1539 -55.2991 67.7634 -174.2567 -170.4711 -47.4086 70.5713 59.5302 -60.6229 178.9707 -63.7073 176.1396 55.7332 178.3545 58.2014 -62.205 -61.287 58.4908 179.0502 62.733 -177.4891 -56.9297 -179.2286 -59.4508 61.1086 113.7073 -62.2426 -126.4071 57.643 -9.0496 175.0005 -173.3188 2.5489 2.4737 178.3415 -6.2662 171.911 177.7678 -4.055 74.5414 -43.2149 -165.1384 -103.4771 138.7667 16.8431 -175.9202 2.6984 2.1322 -179.2491 -174.8844 6.1535 6.4481 -172.514 60.6005 -179.9898 -60.5745 179.5288 -61.0614 58.3538 -58.3682 61.0416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0473820403 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 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8739,-.87,.6326;3.325,-2.4805,-.8107;-4.1033,-.4751,-.119;-3.3251,.5456,-.9542;-2.6733,1.6821,-.173;-1.8124,2.5667,-1.0667;-1.114,3.7232,-.3499;-3.2235,-1.1674,.9371;-5.3303,.1361,.5453;-.0931,3.2304,.6705;-.4448,4.6464,-1.3616;-1.9913,-1.7641,.3511;-.7493,-1.381,.6675;.4742,-1.9024,.0658;.3307,-2.9912,-.9481;1.6349,-1.3396,.4696;2.9891,-1.6526,.0123;5.2627,-1.0374,.312;6.0502,-.055,1.1413;-4.4501,-1.2512,-.8107;-4.0011,.9669,-1.7057;-2.5476,.0208,-1.5197;-2.061,1.2703,.633;-3.4389,2.2963,.3117;-1.0527,1.9489,-1.5611;-2.4387,2.9726,-1.8689;-1.8779,4.3019,.1834;-3.8182,-1.9591,1.405;-2.9596,-.4637,1.7307;-5.0549,.8889,1.2862;-5.9789,.6168,-.1894;-5.9216,-.6249,1.0579;.671,2.613,.1902;-.5494,2.6319,1.46;.4164,4.0661,1.1538;.325,4.1154,-1.9274;-1.165,5.0436,-2.0794;.0355,5.4958,-.8723;-2.148,-2.5331,-.4002;-.6203,-.6023,1.4144;-.2495,-2.6328,-1.8006;-.2244,-3.829,-.5236;1.2769,-3.3646,-1.3173;1.5784,-.5539,1.2145;5.4208,-.8595,-.7537;5.571,-2.0619,.5314;5.9164,-.2288,2.2091;7.1102,-.1703,.9165;5.7736,.9753,.9178; 0.000000 2.231187 0.000000 8.022246 7.725221 0.000000 7.506496 7.307598 1.531324 0.000000 7.073091 7.328939 2.588613 1.525340 0.000000 6.858097 7.206452 3.924090 2.526976 1.523952 0.000000 6.851462 7.642190 5.158915 3.918056 2.574671 1.529419 0.000000 7.110190 6.903760 1.539057 2.553805 3.107197 4.466565 5.479462 0.000000 9.259466 9.143276 1.523324 2.537186 3.156818 4.569663 5.607637 2.508240 0.000000 5.705499 6.818527 5.516795 4.504814 3.125091 2.532667 1.525185 5.404745 6.084253 0.000000 7.284176 8.081307 6.415452 5.027780 3.894409 2.506500 1.524401 6.841494 6.917175 2.501644 0.000000 5.939620 5.488665 2.518573 2.969466 3.551925 4.560517 5.601045 1.489269 3.846797 5.352603 6.813214 0.000000 4.651533 4.471466 3.562046 3.602245 3.713566 4.440952 5.217363 2.497982 4.827203 4.657869 6.367072 1.337646 0.000000 3.597917 3.037990 4.798390 4.633286 4.776192 5.146234 5.860203 3.869436 6.170713 5.199311 6.765213 2.485777 1.459765 0.000000 4.421836 3.040627 5.165112 5.086603 5.609314 5.957968 6.894074 4.417332 6.637583 6.442686 7.687994 2.930060 2.523788 1.494743 0.000000 2.293510 2.407734 5.832714 5.493863 5.301337 5.431708 5.818917 4.883916 7.120234 4.889928 6.596238 3.652875 2.392808 1.351667 2.537482 0.000000 1.334258 1.214726 7.190609 6.755317 6.573954 6.482363 6.772410 6.299752 8.526163 5.811808 7.304533 4.993084 3.805083 2.527785 3.127479 1.463156 0.000000 1.435111 2.664211 9.392743 8.823786 8.403056 8.059036 7.985228 8.510221 10.660376 6.857684 8.226906 7.290404 6.032344 4.872228 5.452551 3.643773 2.374424 0.000000 2.378913 4.137668 10.240012 9.625372 8.991378 8.577294 8.235574 9.342435 11.397707 6.982590 8.399586 8.258980 6.943804 5.971691 6.760163 4.647157 3.632857 1.507609 0.000000 8.456847 7.871698 1.095929 2.124802 3.488214 4.647503 6.007202 2.136905 2.130265 6.423546 7.150369 2.767466 3.987203 5.043944 5.089490 6.218901 7.495328 9.779860 10.747009 0.000000 8.417688 8.145964 2.146476 1.095072 2.150220 2.785263 4.215486 3.484884 2.743020 5.103088 5.128742 3.965896 4.660314 5.603475 5.916484 6.466532 7.659965 9.690513 10.496565 2.433662 0.000000 6.830935 6.422331 2.151268 1.095249 2.142193 2.688312 4.138956 2.811525 3.467139 4.595920 5.083548 2.644882 3.159520 3.917084 4.205177 4.827125 5.983441 8.091703 9.000474 2.395922 1.744217 0.000000 6.309014 6.720203 2.789780 2.154667 1.092831 2.152130 2.807069 2.717793 3.461597 2.777733 4.241329 3.048276 2.958179 4.100536 5.136182 4.527419 5.867812 7.685342 8.234421 3.761683 3.053804 2.536154 0.000000 7.975326 8.356299 2.882275 2.163468 1.094685 2.149075 2.806906 3.526325 2.880707 3.492168 4.157832 4.310957 4.569783 5.744697 6.614740 6.244043 7.549969 9.318334 9.811211 3.855787 2.480569 3.053876 1.747768 0.000000 6.085209 6.272666 4.154670 2.738848 2.150454 1.096971 2.149176 4.545866 5.101099 2.746444 2.772343 4.280635 4.018288 4.450839 5.166602 4.707503 5.637511 7.232582 7.859345 4.727189 3.110985 2.440045 2.508246 3.053209 0.000000 7.802095 8.004765 4.209384 2.740869 2.143918 1.095646 2.150740 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AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8668,-.1086,-.4819;-3.5181,-1.5231,1.2416;4.0249,-1.1821,.0492;3.386,-.011,.8234;2.7945,1.1147,-.0348;1.972,2.1069,.7945;1.2023,3.1565,-.027;3.0321,-1.8637,-.9324;5.2943,-.7647,-.7015;.0863,2.5176,-.8669;.6191,4.2357,.8936;1.7244,-2.2045,-.2905;.5563,-1.629,-.6222;-.7213,-1.8214,.0598;-.8044,-2.848,1.1551;-1.7478,-1.0175,-.328;-3.0892,-.9509,.2454;-5.234,.0954,-.0263;-5.882,1.0813,-.9721;4.3073,-1.9352,.7957;4.1359,.4065,1.5065;2.5876,-.4135,1.4578;2.1583,.6817,-.8087;3.5931,1.6528,-.5582;1.2467,1.5506,1.4046;2.6374,2.62,1.5003;1.913,3.6401,-.711;3.5082,-2.7792,-1.3045;2.8653,-1.2148,-1.7975;5.0705,-.0285,-1.4797;6.0243,-.3196,-.0182;5.766,-1.6259,-1.1852;-.6298,1.9983,-.2196;.473,1.7898,-1.5845;-.4626,3.2787,-1.4305;-.0883,3.7935,1.6049;1.4042,4.7352,1.47;.0822,4.9995,.322;1.7678,-2.9154,.5312;.5517,-.9018,-1.431;-.3073,-2.47,2.0553;-.2829,-3.7616,.8614;-1.8304,-3.0925,1.4124;-1.5771,-.32,-1.1401;-5.2054,.4731,.9981;-5.748,-.8683,-.0279;-5.8957,.6931,-1.9936;-6.9139,1.2579,-.6576;-5.3516,2.0367,-.9647; 0.4301115 0.1766717 0.1360248 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= 613 612 612 612 613 MxSgAt= 49 MxSgA2= 49. 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= 598 RedAO= T EigKep= 1.62D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 4.54D-07 NBFU= 597 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= 612 612 612 612 612 MxSgAt= 49 MxSgA2= 49. 1 1.20681819e+00 2.08084141e-01 -6.42880599e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 6 6 6 6 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 1 0.003329070 0.009961420 0.009417885 0.005797312 -0.012948695 -0.012440231 -0.002114477 -0.001437429 -0.001388118 0.000389734 0.000507123 -0.003863146 0.000368751 0.000153975 0.002871087 -0.000807846 -0.000489105 -0.002211894 -0.000787859 0.001207545 0.000213349 0.000611701 -0.001788680 0.003179228 -0.004022807 0.001265729 0.001485380 0.002346360 -0.001271366 0.003903725 0.001220566 0.003297982 -0.002220278 -0.002254597 -0.002673135 0.000079145 0.002622753 0.001036747 0.001123760 -0.004942588 -0.000320777 0.000548183 0.001431965 -0.003514518 -0.003344866 0.003959297 0.002151860 0.001873324 -0.015283739 0.003340043 0.003794681 0.011229963 -0.001124912 -0.001978187 0.002319865 0.002133282 0.001484613 -0.000229029 -0.001072687 -0.000746229 -0.001178094 0.000852469 -0.000735822 0.000995966 -0.000670622 0.000114323 0.000346554 -0.000426043 -0.000366726 -0.000898593 0.000635839 0.000254577 0.001320385 -0.000676385 -0.000345848 -0.000887119 0.000699326 -0.000899015 -0.001080984 0.000519244 0.000584242 -0.001121892 -0.001159154 0.000482948 0.000095251 0.000989713 0.000384841 0.000835661 0.001200044 0.001154946 -0.000953232 0.001029883 -0.001616212 -0.000806467 -0.001722151 0.001078238 0.001075636 -0.001102109 -0.001426837 -0.000987977 -0.001021389 0.000908002 0.000859041 0.001950604 0.000609880 0.001459469 -0.001589620 -0.000819235 -0.001625882 0.000534444 -0.001356443 0.001022662 0.001539482 0.001251818 -0.000456924 -0.000054198 -0.000558116 0.000168128 0.000798166 0.000276501 -0.001254530 0.000950235 -0.001330096 -0.001301494 -0.001190761 0.001086241 0.002665410 0.000452016 0.000154433 0.001537621 0.000260442 -0.000005702 -0.002319233 -0.000093266 -0.001064195 -0.002187813 -0.001334344 0.000135509 -0.001338401 -0.000886387 0.001714699 0.002448079 -0.000437889 -0.000693358 -0.001615624 0.001538011 -0.000755002 0.015283739 0.002945041 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -816.615227568948 -816.615228171792 -0.000000602844 -816.615228176303 -0.000000004512 -816.615228178469 -0.000000002166 -816.615228178679 -0.000000000211 -816.615228178737 -0.000000000058 -816.615228178707 0.000000000031 -816.615228179 7 8.127701904727e+02 -4.827641252446e+03 1.733412626609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414803940 LenY= 1414422634 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) PT293217.300S 2024-09-21T00:27:30.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C 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 H -0.126464 -0.434313 0.254906 -0.410063 0.018030 -0.534753 0.359122 -0.631102 -0.742663 -0.621654 -0.657495 -0.136739 0.273900 0.646625 -0.795912 -0.492877 -0.043862 0.008015 -0.555398 0.147796 0.151399 0.145876 0.117544 0.140705 0.145540 0.141187 0.131549 0.171653 0.163397 0.155477 0.153151 0.145866 0.147404 0.146631 0.141584 0.145621 0.142700 0.142907 0.170724 0.144110 0.182252 0.180029 0.171491 0.165140 0.177316 0.176791 0.154925 0.167075 0.154860 -0.00000 -19.16766 -19.11514 -10.30780 -10.22232 -10.20834 -10.17918 -10.17575 -10.17039 -10.16737 -10.16247 -10.16190 -10.16021 -10.15864 -10.15082 -10.14976 -10.14806 -10.14766 -10.14615 -10.14499 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0.20810 0.21085 0.21324 0.21657 0.21821 0.22098 0.22344 0.22482 0.22813 0.23150 0.23266 0.23550 0.23782 0.24052 0.24090 0.24217 0.25012 0.25310 0.25493 0.25910 0.26035 0.26367 0.26508 0.26771 0.27020 0.27228 0.27641 0.27804 0.27999 0.28275 0.28648 0.29079 0.29223 0.29543 0.30146 0.30473 0.30494 0.30844 0.31212 0.31596 0.31995 0.32468 0.33073 0.33218 0.33863 0.34353 0.34760 0.35576 0.35712 0.36560 0.37280 0.38135 0.38422 0.38729 0.39613 0.39875 0.40430 0.41485 0.41735 0.42352 0.42743 0.43302 0.44026 0.45154 0.45279 0.45786 0.46507 0.47717 0.48426 0.48685 0.48852 0.49761 0.50390 0.51358 0.51552 0.52349 0.53135 0.53537 0.54060 0.54280 0.55338 0.55950 0.56875 0.57335 0.57736 0.58808 0.59072 0.59978 0.60799 0.61761 0.62178 0.62981 0.63056 0.63410 0.64008 0.64268 0.65172 0.65368 0.65723 0.66260 0.66652 0.66935 0.67218 0.67793 0.68408 0.68496 0.68926 0.69475 0.69874 0.70590 0.71173 0.71588 0.72143 0.72273 0.72430 0.72828 0.73097 0.73624 0.73965 0.74132 0.74244 0.75588 0.75899 0.76235 0.76707 0.77674 0.78195 0.78482 0.78934 0.79217 0.79731 0.80161 0.81092 0.81626 0.81745 0.82350 0.83801 0.84093 0.86126 0.86238 0.87341 0.89431 0.90549 0.91002 0.91913 0.93102 0.94192 0.95638 0.96097 0.97529 0.98718 0.99975 1.00391 1.01196 1.02525 1.02928 1.03622 1.04429 1.06041 1.07055 1.07932 1.09064 1.09576 1.10632 1.11341 1.11938 1.12089 1.13714 1.16234 1.16868 1.18548 1.18958 1.19187 1.19664 1.21153 1.22950 1.23627 1.25651 1.25797 1.26926 1.27201 1.28121 1.32003 1.32998 1.34461 1.35075 1.40147 1.41611 1.42935 1.44838 1.44915 1.46370 1.46476 1.46818 1.47687 1.48279 1.48881 1.49561 1.49974 1.50351 1.51380 1.53100 1.53363 1.53769 1.54020 1.54231 1.55208 1.56420 1.56782 1.57065 1.57565 1.58616 1.58663 1.59254 1.59294 1.60007 1.60643 1.61388 1.61705 1.62400 1.62740 1.63358 1.64152 1.64697 1.65096 1.65636 1.66032 1.66540 1.66730 1.67297 1.68150 1.68893 1.69652 1.70655 1.71157 1.72172 1.73050 1.73853 1.74294 1.74958 1.75573 1.76013 1.76611 1.77114 1.77902 1.78321 1.79147 1.79990 1.80365 1.81249 1.81555 1.82226 1.83360 1.83627 1.85330 1.86197 1.87334 1.88204 1.88443 1.90515 1.92324 1.93157 1.94849 1.95300 1.96432 1.97952 1.99525 2.00342 2.00586 2.01344 2.03389 2.04773 2.05885 2.07114 2.08238 2.08562 2.08653 2.10185 2.11011 2.11452 2.12334 2.13548 2.14160 2.14941 2.15808 2.17391 2.18307 2.19768 2.20663 2.22282 2.22759 2.24088 2.25186 2.25596 2.27722 2.27977 2.31188 2.31479 2.32623 2.34032 2.35131 2.36199 2.37473 2.37860 2.40471 2.41043 2.42337 2.44205 2.45037 2.45648 2.46500 2.46885 2.47425 2.47586 2.48963 2.50504 2.50929 2.51547 2.52024 2.52696 2.53096 2.54442 2.54808 2.55392 2.56196 2.56524 2.56982 2.57500 2.58762 2.59131 2.59455 2.59887 2.60801 2.61691 2.62343 2.63058 2.63269 2.64815 2.65536 2.66164 2.66853 2.66971 2.67751 2.68523 2.68642 2.70509 2.71878 2.73185 2.73474 2.74247 2.75927 2.76657 2.77674 2.78351 2.79725 2.80332 2.81570 2.81824 2.82700 2.82886 2.84487 2.84673 2.86276 2.87501 2.88463 2.88993 2.90686 2.91817 2.92078 2.94350 2.95584 2.96776 2.97489 2.97901 2.98862 3.00383 3.01369 3.02578 3.04327 3.05244 3.06193 3.07468 3.07817 3.09921 3.13637 3.14613 3.16494 3.17502 3.19748 3.21449 3.23662 3.28065 3.29099 3.32552 3.35521 3.36010 3.40095 3.44035 3.49363 3.53683 3.58493 3.61235 3.65703 3.68887 3.78937 3.79967 3.80648 3.80889 3.81534 3.81797 3.82249 3.82460 3.82596 3.83854 3.85318 3.86726 3.87338 3.87762 3.89227 3.95791 4.00915 4.02250 4.05202 4.07709 4.12200 4.14024 4.21757 4.25570 4.27574 4.30160 4.31495 4.34590 4.41146 4.43592 4.51736 4.99809 5.06472 5.23295 5.36753 5.65683 5.86185 23.69473 23.83732 23.84528 23.85199 23.85553 23.87464 23.91041 23.92856 23.94420 23.96441 23.98017 23.98155 23.98317 23.98828 24.00355 24.16600 24.24318 49.90401 50.01557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C 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 H -0.134058 -0.429380 0.260121 -0.422282 -0.006547 -0.479525 0.320169 -0.722493 -0.740448 -0.600947 -0.648357 -0.077167 0.191275 0.588059 -0.761253 -0.414795 -0.025125 0.017724 -0.556915 0.148725 0.151020 0.146365 0.111392 0.142822 0.142605 0.141087 0.130067 0.171388 0.166653 0.157057 0.153764 0.146265 0.150697 0.145796 0.142876 0.147355 0.143428 0.144655 0.169473 0.143376 0.192827 0.173926 0.172771 0.168591 0.177946 0.178311 0.156529 0.168841 0.155335 -0.00000 1.23946316e+00 2.35741575e-01 -6.76282245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1504 0.5992 -1.7189 3.6385 -112.5183 -121.4744 -126.1476 -12.8957 6.6518 0.8074 7.5284 -1.4276 -6.1008 -12.8957 6.6518 0.8074 -102.1290 -19.0792 -4.3091 13.9388 30.5537 -25.3992 6.3118 3.7335 -0.8660 -16.0034 -6881.1670 -3091.1362 -648.7386 -190.0496 131.6360 -41.0502 -47.5638 17.3834 -9.0648 -1784.1603 -1430.2929 -642.1655 69.0808 27.0190 -23.6160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -816.6152282 4.848E-9 2.998E-6 8.1380985,-4.0398911,-4.0982074,8.5168065,4.4331292,-1.1805979 C01 [X(C17H30O2)] -1.2041515 0.4768403 0.6097894 -0.000009158 -0.000003233 0.000003379 0.000000657 -0.000005837 -0.000003262 -0.000003356 0.000003218 0.000000689 -0.000001927 -0.000004450 -0.000002479 0.000001627 -0.000000259 0.000001045 -0.000001222 0.000001773 0.000001385 0.000006295 -0.000001104 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AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7144,-.562,.6189;3.1929,-2.0413,-1.0037;-4.2325,-.4531,-.1221;-3.3999,.5397,-.959;-2.662,1.6272,-.1676;-1.6746,2.4112,-1.0388;-.7716,3.3936,-.2715;-3.3828,-1.197,.9447;-5.4398,.2132,.5469;.21,2.6613,.6555;-.0047,4.2925,-1.2492;-2.1284,-1.785,.3798;-.8936,-1.3703,.7099;.3551,-1.8108,.0925;.3047,-2.9233,-.9176;1.4842,-1.1449,.4559;2.8336,-1.3313,-.0706;5.1077,-.6074,.2003;5.8773,.3408,1.0918;-4.61,-1.2119,-.8192;-4.0584,1.0105,-1.6993;-2.6584,-.0304,-1.5307;-2.1205,1.1659,.6602;-3.3799,2.3219,.2833;-1.0297,1.7028,-1.5774;-2.2341,2.9614,-1.8059;-1.4153,4.0341,.3468;-4.0047,-1.9956,1.3675;-3.1386,-.5135,1.7636;-5.1236,.967,1.2745;-6.0742,.7081,-.195;-6.0518,-.5235,1.0768;.8524,1.9878,.0767;-.3031,2.0619,1.4116;.8564,3.3724,1.1796;.6427,3.6911,-1.898;-.6879,4.8581,-1.8908;.6301,5.0088,-.7178;-2.2614,-2.545,-.3865;-.7961,-.5894,1.4606;-.1048,-2.5477,-1.8618;-.3598,-3.7193,-.5748;1.2863,-3.3421,-1.1172;1.4039,-.3661,1.2056;5.1637,-.3141,-.8502;5.4651,-1.6352,.2944;5.8049,.039,2.1396;6.9317,.3312,.8033;5.5025,1.3624,.9919; Gaussian 16 GINC-HAMILTON27 ALCAMI Optimization Hydroprene CONF279 water EM64L-G16RevC.01 141 C1[X(C17H30O2)] 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 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7144,-.562,.6189;3.1929,-2.0413,-1.0037;-4.2325,-.4531,-.1221;-3.3999,.5397,-.959;-2.662,1.6272,-.1676;-1.6746,2.4112,-1.0388;-.7716,3.3936,-.2715;-3.3828,-1.197,.9447;-5.4398,.2132,.5469;.21,2.6614,.6555;-.0047,4.2925,-1.2492;-2.1284,-1.785,.3798;-.8936,-1.3703,.7099;.3551,-1.8108,.0925;.3047,-2.9233,-.9176;1.4842,-1.1449,.4559;2.8336,-1.3313,-.0706;5.1077,-.6074,.2003;5.8773,.3408,1.0918;-4.61,-1.2119,-.8192;-4.0584,1.0105,-1.6993;-2.6584,-.0304,-1.5307;-2.1205,1.1659,.6602;-3.3799,2.3219,.2833;-1.0297,1.7028,-1.5774;-2.2341,2.9614,-1.8059;-1.4153,4.0341,.3468;-4.0047,-1.9956,1.3675;-3.1386,-.5135,1.7636;-5.1236,.967,1.2745;-6.0742,.7081,-.195;-6.0518,-.5235,1.0768;.8524,1.9878,.0767;-.3031,2.0619,1.4116;.8564,3.3724,1.1796;.6427,3.6911,-1.898;-.6879,4.8581,-1.8908;.6301,5.0088,-.7178;-2.2614,-2.545,-.3865;-.7961,-.5894,1.4606;-.1048,-2.5477,-1.8618;-.3598,-3.7193,-.5748;1.2863,-3.3421,-1.1172;1.4039,-.3661,1.2056;5.1637,-.3141,-.8502;5.4651,-1.6352,.2944;5.8049,.039,2.1396;6.9317,.3312,.8033;5.5025,1.3624,.9919; Optimization Hydroprene CONF279 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 46 47 48 49 16 16 12 12 12 12 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 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 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 R45 R46 R47 R48 1 1 2 3 3 3 3 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 13 13 14 14 15 15 15 16 16 18 18 18 19 19 19 17 18 17 4 8 9 20 5 21 22 6 23 24 7 25 26 10 11 27 12 28 29 30 31 32 33 34 35 36 37 38 13 39 14 40 15 16 41 42 43 17 44 19 45 46 47 48 49 1.3576 1.4555 1.2263 1.5425 1.5536 1.5327 1.0974 1.5341 1.0969 1.0962 1.5326 1.0914 1.096 1.5392 1.0989 1.0973 1.5359 1.5337 1.0986 1.4961 1.0969 1.0942 1.0943 1.0945 1.0946 1.0961 1.0929 1.0946 1.0963 1.0946 1.0947 1.3437 1.0874 1.461 1.0876 1.5036 1.3603 1.0955 1.0922 1.0857 1.4604 1.084 1.512 1.0922 1.0922 1.0928 1.0931 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 4 4 4 8 8 9 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 10 10 11 3 3 3 12 12 28 3 3 3 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 8 8 13 12 12 14 13 13 15 14 14 14 41 41 42 14 14 17 1 1 2 1 1 1 19 19 45 18 18 18 47 47 48 1 3 3 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 8 9 20 9 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 10 11 27 11 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 39 39 14 40 40 15 16 16 41 42 43 42 43 43 17 44 44 2 16 16 19 45 46 45 46 46 47 48 49 48 49 49 117.2145 112.6776 112.467 106.6287 109.8319 107.0518 107.8733 115.8488 108.5632 108.2619 109.431 108.2035 106.0945 112.2875 109.2879 110.2777 109.1251 109.3656 106.3125 114.9026 109.0802 108.9848 108.1487 109.1258 106.2489 111.8124 110.4664 107.9972 110.1575 108.2221 108.0597 112.7947 107.6452 109.6816 109.5617 109.9392 107.0303 111.23 110.9371 111.0458 107.8624 107.653 107.9605 110.4168 112.2719 110.901 107.6633 107.8111 107.5982 110.5475 111.3666 111.3468 107.7704 107.6893 107.9616 123.8048 115.9894 120.0822 126.0537 118.2697 115.559 118.5751 116.6802 124.717 109.7485 110.4132 112.2492 107.0341 108.1693 109.0637 127.456 118.356 114.1753 121.6277 110.1234 128.2407 107.3467 108.5061 108.5332 111.8723 111.8846 108.5896 111.0044 109.2628 110.9647 108.3312 108.8456 108.3554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D113 D114 18 18 17 17 17 8 8 8 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 8 8 8 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 11 11 11 27 27 27 6 6 6 10 10 10 27 27 27 3 3 28 28 29 29 8 8 39 39 12 12 40 40 13 13 13 16 16 16 13 13 15 15 14 14 44 44 1 1 1 45 45 45 46 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 18 18 18 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 2 16 19 45 46 5 21 22 5 21 22 5 21 22 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 10 11 27 10 11 27 10 11 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 39 13 39 13 39 14 40 14 40 15 16 15 16 41 42 43 41 42 43 17 44 17 44 1 2 1 2 47 48 49 47 48 49 47 48 49 0.3412 -178.7015 178.9674 57.8948 -59.9299 -57.5143 178.9373 64.1808 67.2837 -56.2647 -171.0212 -174.6739 61.7777 -52.9788 -49.3739 -170.3576 73.5268 -175.6006 63.4157 -52.6999 67.5347 -53.449 -169.5646 -64.0484 56.0151 176.0798 62.2975 -177.639 -57.5743 178.6462 -61.2903 58.7744 170.0241 48.787 -67.7349 -66.882 171.8809 55.359 48.2978 -72.9393 170.5388 -172.4933 -50.8954 64.7059 -51.1628 70.435 -173.9636 64.7496 -173.6525 -58.0512 66.8038 -170.1338 -52.1539 -55.2991 67.7634 -174.2567 -170.4711 -47.4086 70.5713 59.5302 -60.6229 178.9707 -63.7073 176.1396 55.7332 178.3545 58.2014 -62.205 -61.287 58.4908 179.0502 62.733 -177.4891 -56.9297 -179.2286 -59.4508 61.1086 113.7073 -62.2426 -126.4071 57.643 -9.0496 175.0005 -173.3188 2.5489 2.4737 178.3415 -6.2662 171.911 177.7678 -4.055 74.5414 -43.2149 -165.1384 -103.4771 138.7667 16.8431 -175.9202 2.6984 2.1322 -179.2491 -174.8844 6.1535 6.4481 -172.514 60.6005 -179.9898 -60.5745 179.5288 -61.0614 58.3538 -58.3682 61.0416 -179.5432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00125 0.00160 0.00275 0.00278 0.00284 0.00317 0.00329 0.00385 0.00399 0.00439 0.00469 0.00798 0.01047 0.01530 0.01839 0.01947 0.02044 0.02270 0.02628 0.02838 0.03494 0.03604 0.03696 0.03751 0.03834 0.03839 0.03943 0.04146 0.04225 0.04264 0.04304 0.04339 0.04379 0.04433 0.04458 0.04506 0.04535 0.04567 0.04569 0.04637 0.04644 0.04766 0.05397 0.05682 0.06161 0.06267 0.07124 0.07137 0.07443 0.07504 0.07610 0.09480 0.09814 0.11069 0.11657 0.11765 0.11948 0.11967 0.12048 0.12077 0.12153 0.12350 0.12755 0.13082 0.13249 0.13335 0.13349 0.13496 0.13632 0.13937 0.14141 0.14390 0.14700 0.14741 0.16439 0.17161 0.17332 0.17535 0.17747 0.18078 0.18095 0.18573 0.19250 0.19775 0.21856 0.22413 0.22762 0.23765 0.23853 0.24768 0.26489 0.26701 0.27024 0.27914 0.28562 0.29119 0.29307 0.29484 0.30391 0.30735 0.31592 0.31695 0.32017 0.32030 0.32123 0.32271 0.32411 0.32456 0.32606 0.32702 0.32844 0.32902 0.32947 0.32964 0.32985 0.33133 0.33184 0.33421 0.33460 0.33561 0.33610 0.33715 0.33810 0.33927 0.34005 0.34120 0.34253 0.34451 0.34885 0.35016 0.35060 0.35826 0.36405 0.38160 0.40372 0.42766 0.45944 0.58313 0.59891 0.74791 Angle between quadratic step and forces= 78.60 degrees. 1 2 0.00088861 0.00000049 0.00000043 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.56550 2.75048 2.31740 2.91486 2.93583 2.89637 2.07369 2.89898 2.07293 2.07159 2.89622 2.06252 2.07120 2.90859 2.07671 2.07363 2.90247 2.89830 2.07598 2.82728 2.07292 2.06774 2.06801 2.06827 2.06845 2.07131 2.06522 2.06849 2.07168 2.06853 2.06862 2.53921 2.05495 2.76092 2.05531 2.84134 2.57053 2.07027 2.06394 2.05164 2.75969 2.04839 2.85728 2.06393 2.06397 2.06514 2.06572 2.06510 2.04578 1.96659 1.96292 1.86102 1.91693 1.86841 1.88274 2.02194 1.89479 1.88953 1.90993 1.88851 1.85170 1.95979 1.90743 1.92471 1.90459 1.90879 1.85550 2.00543 1.90381 1.90214 1.88755 1.90460 1.85439 1.95149 1.92800 1.88491 1.92261 1.88883 1.88600 1.96864 1.87876 1.91430 1.91221 1.91880 1.86803 1.94133 1.93622 1.93812 1.88255 1.87890 1.88427 1.92714 1.95951 1.93559 1.87908 1.88166 1.87794 1.92942 1.94371 1.94337 1.88095 1.87953 1.88429 2.16080 2.02440 2.09583 2.20005 2.06420 2.01689 2.06953 2.03645 2.17672 1.91547 1.92707 1.95912 1.86810 1.88791 1.90352 2.22453 2.06570 1.99273 2.12280 1.92202 2.23822 1.87355 1.89379 1.89426 1.95254 1.95275 1.89525 1.93739 1.90699 1.93670 1.89074 1.89971 1.89116 0.00595 -3.11893 3.12357 1.01045 -1.04597 -1.00381 3.12304 1.12017 1.17432 -0.98200 -2.98488 -3.04864 1.07822 -0.92465 -0.86174 -2.97330 1.28328 -3.06481 1.10681 -0.91979 1.17870 -0.93286 -2.95946 -1.11786 0.97765 3.07317 1.08730 -3.10039 -1.00486 3.11796 -1.06972 1.02581 2.96748 0.85149 -1.18220 -1.16731 2.99989 0.96620 0.84296 -1.27303 2.97646 -3.01058 -0.88829 1.12933 -0.89296 1.22932 -3.03624 1.13009 -3.03081 -1.01318 1.16595 -2.96939 -0.91026 -0.96515 1.18269 -3.04135 -2.97528 -0.82744 1.23170 1.03900 -1.05807 3.12363 -1.11190 3.07422 0.97273 3.11287 1.01581 -1.08568 -1.06966 1.02086 3.12502 1.09490 -3.09777 -0.99361 -3.12813 -1.03761 1.06655 1.98457 -1.08634 -2.20622 1.00606 -0.15795 3.05433 -3.02498 0.04449 0.04317 3.11265 -0.10937 3.00041 3.10263 -0.07077 1.30099 -0.75424 -2.88221 -1.80602 2.42194 0.29397 -3.07039 0.04710 0.03721 -3.12849 -3.05231 0.10740 0.11254 -3.01094 1.05768 -3.14141 -1.05723 3.13337 -1.06572 1.01847 -1.01872 1.06538 -3.13362 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 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-1.05733 3.13325 -1.06585 1.01834 -1.01876 1.06531 -3.13368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.004305 0.000889 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.338063e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 74 74 1464.8782637591 49 49 49 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 -0.0492540443 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.256774 0.000000 7.982088 7.644297 0.000000 7.369965 7.080098 1.542479 0.000000 6.787502 6.959659 2.606917 1.534075 0.000000 6.374123 6.596831 3.948122 2.546695 1.532613 0.000000 6.046805 6.766874 5.176547 3.940144 2.589304 1.539158 0.000000 7.132953 6.910009 1.553574 2.576943 3.119749 4.457792 5.419473 0.000000 9.187208 9.055915 1.532692 2.556425 3.197713 4.639197 5.707501 2.525550 0.000000 4.761556 5.810786 5.480873 4.487647 3.161551 2.546538 1.535920 5.280006 6.158289 0.000000 6.394392 7.099413 6.454904 5.069055 3.916071 2.524304 1.533715 6.808828 7.028985 2.516915 0.000000 5.974173 5.504120 2.540285 2.968700 3.496773 4.452716 5.392799 1.496131 3.871205 5.031291 6.640786 0.000000 4.679278 4.481779 3.561092 3.565762 3.589200 4.238893 4.865457 2.506170 4.816793 4.180353 6.057767 1.343692 0.000000 3.622316 3.050860 4.789084 4.553064 4.581543 4.819233 5.337327 3.882615 6.154976 4.509751 6.259402 2.500177 1.461017 0.000000 4.422968 3.021085 5.226913 5.071287 5.483720 5.691177 6.440381 4.477263 6.706833 5.802761 7.230066 2.983092 2.548870 1.503570 0.000000 2.310834 2.419400 5.787351 5.356714 5.026419 4.985837 5.120127 4.891753 7.056522 4.018848 5.889842 3.669657 2.401999 1.360266 2.537852 0.000000 1.357603 1.226317 7.120574 6.568516 6.242080 5.938616 5.946572 6.300122 8.438874 4.832338 6.408745 5.002937 3.808248 2.529656 3.105974 1.460365 0.000000 1.455489 2.678032 9.346960 8.662439 8.093024 7.526388 7.127161 8.543351 10.584965 5.905875 7.228198 7.333403 6.071013 4.903687 5.448057 3.671973 2.401844 0.000000 2.391007 4.155875 10.213327 9.503253 8.727077 8.115282 7.442235 9.388069 11.330926 6.139583 7.462908 8.313671 6.994268 6.010192 6.763581 4.680905 3.662162 1.512008 0.000000 8.472649 7.848986 1.097351 2.133583 3.504248 4.668220 6.020254 2.148860 2.141430 6.356811 7.189788 2.814998 4.021739 5.083509 5.205057 6.226543 7.482036 9.789647 10.772486 0.000000 8.262119 7.897935 2.158665 1.096945 2.162479 2.842683 4.303526 3.510029 2.754829 5.146775 5.235165 3.982703 4.635510 5.536138 5.926359 6.325425 7.458880 9.499575 10.341989 2.453158 0.000000 6.746534 6.209546 2.154233 1.096239 2.146121 2.677931 4.107153 2.830859 3.480230 4.500272 5.080243 2.647560 3.151232 3.858223 4.186238 4.727593 5.829706 7.977499 8.937196 2.389826 1.752643 0.000000 6.085481 6.425434 2.773787 2.156560 1.091438 2.153192 2.765820 2.694048 3.455165 2.768982 4.230612 2.964228 2.817826 3.912987 5.009264 4.286663 5.595748 7.456669 8.051832 3.747055 3.057254 2.553554 0.000000 7.665426 7.993456 2.931242 2.172583 1.096031 2.159677 2.873905 3.580568 2.959564 3.625037 4.198113 4.294469 4.471709 5.573685 6.521583 5.975656 7.216522 8.979226 9.501315 3.900881 2.472080 3.056941 1.750577 0.000000 5.697400 5.672573 4.125940 2.711604 2.158178 1.098949 2.151842 4.506329 5.116597 2.727914 2.804456 4.147582 3.833371 4.129409 4.859752 4.308626 5.138234 6.794511 7.529119 4.678563 3.109138 2.378783 2.546507 3.060850 0.000000 7.326587 7.424442 4.299674 2.817930 2.155741 1.097317 2.163297 5.116396 4.833603 3.481664 2.655600 5.226498 5.185540 5.751659 6.470244 5.983609 6.864362 8.406124 9.003322 4.902547 2.673076 3.034197 3.052538 2.467082 1.756884 0.000000 6.892871 7.743937 5.318965 4.225432 2.758993 2.149580 1.098561 5.620764 5.552952 2.149682 2.145639 5.862697 5.441650 6.112377 7.277505 5.936405 6.856658 8.007096 8.208399 6.251901 4.507173 4.646517 2.970154 2.606764 3.047240 2.540667 0.000000 7.886724 7.578275 2.156389 3.493708 4.157374 5.535346 6.494783 1.096940 2.758927 6.321220 7.898616 2.130888 3.240714 4.546205 4.965248 5.628792 7.019374 9.291112 10.158243 2.400374 4.294686 3.751590 3.747793 4.495194 5.585805 6.146283 6.641092 0.000000 6.948134 7.076715 2.180806 2.930814 2.922138 4.307067 5.000929 1.094203 2.702526 4.745588 6.480467 2.133599 2.623794 4.084308 4.985237 4.845557 6.300793 8.393673 9.081235 3.053373 3.893544 3.363990 2.252676 3.207623 4.530064 5.062970 5.065340 1.761711 0.000000 8.993208 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0.4301115 0.1766717 0.1360248 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= 598 RedAO= T EigKep= 1.62D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 4.54D-07 NBFU= 597 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= 612 608 609 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -816.615228178746 -816.615228179 1 8.127701909569e+02 -4.827641254789e+03 1.733412628469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414803940 LenY= 1414422634 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15212 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= 770000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.87D-14 1.00D-09 XBig12= 3.35D+02 1.47D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.87D-14 1.00D-09 XBig12= 3.11D+01 1.05D+00. 147 vectors produced by pass 2 Test12= 3.87D-14 1.00D-09 XBig12= 5.30D-01 8.39D-02. 147 vectors produced by pass 3 Test12= 3.87D-14 1.00D-09 XBig12= 1.96D-03 3.51D-03. 147 vectors produced by pass 4 Test12= 3.87D-14 1.00D-09 XBig12= 4.06D-06 1.93D-04. 98 vectors produced by pass 5 Test12= 3.87D-14 1.00D-09 XBig12= 5.73D-09 4.35D-06. 20 vectors produced by pass 6 Test12= 3.87D-14 1.00D-09 XBig12= 7.29D-12 2.52D-07. 3 vectors produced by pass 7 Test12= 3.87D-14 1.00D-09 XBig12= 9.72D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.47D-15 Solved reduced A of dimension 856 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.962 -48.473 287.833 -4.946 -16.472 276.115 399.845 -47.040 282.251 -2.566 -18.742 275.216 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78982.300S 2024-09-21T03:47:38.000 -19.16766 -19.11514 -10.30780 -10.22232 -10.20834 -10.17918 -10.17575 -10.17039 -10.16737 -10.16247 -10.16190 -10.16021 -10.15864 -10.15082 -10.14976 -10.14806 -10.14766 -10.14615 -10.14499 -1.10588 -1.01958 -0.84002 -0.81634 -0.79935 -0.78033 -0.75958 -0.73470 -0.71209 -0.68210 -0.67377 -0.66533 -0.64812 -0.60515 -0.59644 -0.56382 -0.54962 -0.53632 -0.53365 -0.50581 -0.49235 -0.48075 -0.47188 -0.46622 -0.45532 -0.44263 -0.43274 -0.43130 -0.42495 -0.41446 -0.41311 -0.40710 -0.40035 -0.39316 -0.38820 -0.37766 -0.37575 -0.37317 -0.36725 -0.36160 -0.35797 -0.35485 -0.35293 -0.35159 -0.33753 -0.32969 -0.32531 -0.31435 -0.31166 -0.30970 -0.30883 -0.29944 -0.29216 -0.28695 -0.23590 -0.06961 0.00535 0.01360 0.01577 0.02011 0.02510 0.02794 0.03149 0.03669 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1.48881 1.49561 1.49974 1.50351 1.51380 1.53100 1.53363 1.53769 1.54020 1.54231 1.55208 1.56420 1.56782 1.57065 1.57565 1.58616 1.58663 1.59254 1.59294 1.60007 1.60643 1.61388 1.61705 1.62400 1.62740 1.63358 1.64152 1.64697 1.65096 1.65636 1.66032 1.66540 1.66730 1.67297 1.68150 1.68893 1.69652 1.70655 1.71157 1.72172 1.73050 1.73853 1.74294 1.74958 1.75573 1.76013 1.76611 1.77114 1.77902 1.78321 1.79147 1.79990 1.80365 1.81249 1.81555 1.82226 1.83360 1.83627 1.85330 1.86197 1.87334 1.88204 1.88443 1.90515 1.92324 1.93157 1.94849 1.95300 1.96432 1.97952 1.99525 2.00342 2.00586 2.01344 2.03389 2.04773 2.05885 2.07114 2.08238 2.08562 2.08653 2.10185 2.11011 2.11452 2.12334 2.13548 2.14160 2.14941 2.15808 2.17391 2.18307 2.19768 2.20663 2.22282 2.22759 2.24088 2.25186 2.25596 2.27722 2.27977 2.31188 2.31479 2.32623 2.34032 2.35131 2.36199 2.37473 2.37860 2.40471 2.41043 2.42337 2.44205 2.45037 2.45648 2.46500 2.46885 2.47425 2.47586 2.48963 2.50504 2.50929 2.51547 2.52024 2.52696 2.53096 2.54442 2.54808 2.55392 2.56196 2.56524 2.56982 2.57500 2.58762 2.59131 2.59455 2.59887 2.60801 2.61691 2.62343 2.63058 2.63269 2.64815 2.65536 2.66164 2.66853 2.66971 2.67751 2.68523 2.68642 2.70509 2.71878 2.73185 2.73474 2.74247 2.75927 2.76657 2.77674 2.78351 2.79725 2.80332 2.81570 2.81824 2.82700 2.82886 2.84487 2.84673 2.86276 2.87501 2.88463 2.88993 2.90686 2.91817 2.92078 2.94350 2.95584 2.96776 2.97489 2.97901 2.98862 3.00383 3.01369 3.02578 3.04327 3.05244 3.06193 3.07468 3.07817 3.09921 3.13637 3.14613 3.16494 3.17502 3.19748 3.21449 3.23662 3.28065 3.29099 3.32552 3.35521 3.36010 3.40095 3.44035 3.49363 3.53683 3.58493 3.61235 3.65703 3.68887 3.78937 3.79967 3.80648 3.80889 3.81534 3.81797 3.82249 3.82460 3.82596 3.83854 3.85318 3.86726 3.87338 3.87762 3.89227 3.95791 4.00915 4.02250 4.05202 4.07709 4.12200 4.14024 4.21757 4.25570 4.27574 4.30160 4.31495 4.34590 4.41146 4.43592 4.51736 4.99809 5.06472 5.23295 5.36753 5.65683 5.86185 23.69473 23.83732 23.84528 23.85199 23.85553 23.87464 23.91041 23.92856 23.94420 23.96441 23.98017 23.98155 23.98317 23.98828 24.00355 24.16600 24.24318 49.90401 50.01557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C 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 H -0.134058 -0.429380 0.260121 -0.422282 -0.006547 -0.479525 0.320169 -0.722493 -0.740448 -0.600947 -0.648357 -0.077167 0.191275 0.588059 -0.761253 -0.414795 -0.025125 0.017724 -0.556915 0.148725 0.151020 0.146365 0.111392 0.142822 0.142605 0.141087 0.130067 0.171388 0.166653 0.157057 0.153764 0.146265 0.150697 0.145796 0.142876 0.147355 0.143428 0.144655 0.169473 0.143376 0.192827 0.173926 0.172771 0.168591 0.177946 0.178311 0.156529 0.168841 0.155335 -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 17 18 19 O O C C C C C C C C C C C C C C C C C -0.134058 -0.429380 0.408846 -0.124898 0.247667 -0.195833 0.450236 -0.384451 -0.283362 -0.161577 -0.212919 0.092305 0.334651 0.588059 -0.221729 -0.246204 -0.025125 0.373982 -0.076210 -0.00000 1.23946288e+00 2.35741903e-01 -6.76282037e-01 4.21962034e+02 -4.84731285e+01 2.87832617e+02 -4.94562805e+00 -1.64723490e+01 2.76115008e+02 0.0003 0.0007 0.0007 2.0243 2.4865 6.1484 15.3145 19.2143 25.2687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3094 19.2008 25.1958 39.4411 50.5055 65.1788 77.6684 88.0101 93.9316 101.1264 113.6236 126.5988 153.7993 170.7191 193.5393 207.2656 236.3113 250.0329 253.0473 262.4362 272.2804 281.8091 296.9710 305.4806 314.6417 339.4648 386.2084 405.6300 413.3012 439.8840 446.1807 456.7504 467.3508 554.0124 576.4363 629.8240 741.6278 747.2849 771.7843 790.9674 821.0770 831.1200 834.4259 847.7473 868.5808 890.5560 897.4005 930.8670 936.4412 944.8094 954.1293 966.2416 979.8411 989.4642 995.3063 1000.5849 1027.4924 1040.9442 1049.7930 1053.8656 1057.2462 1060.1846 1113.4499 1128.1109 1141.8127 1145.1823 1158.7259 1170.3417 1176.6612 1185.5541 1205.6654 1234.9387 1260.2289 1277.2948 1290.4810 1299.8707 1302.4622 1328.6115 1331.0590 1341.3228 1347.4558 1356.5927 1363.1336 1372.5706 1383.0589 1385.9589 1392.6994 1394.5884 1401.4372 1408.0634 1410.7202 1415.3755 1423.6453 1460.3265 1467.9984 1468.9931 1472.3269 1475.3191 1477.4557 1477.7200 1480.7589 1482.7422 1484.4212 1484.7025 1486.4723 1492.2970 1498.3528 1502.3724 1613.9570 1650.5541 1683.6665 2982.7851 2989.3132 2994.0437 3005.4859 3007.3499 3010.5728 3011.8535 3013.6227 3017.6117 3025.3780 3033.7935 3034.1701 3036.5698 3053.6532 3059.7209 3064.5848 3070.1049 3074.4408 3076.0206 3079.6256 3083.7561 3089.0374 3090.8259 3093.2926 3104.9986 3113.4769 3134.0797 3145.4494 3165.0298 3178.8138 3.6937 3.8755 2.6471 3.9524 3.5766 3.0026 2.2149 2.1712 2.0676 2.6532 2.0740 2.3928 2.6782 2.1543 2.6004 3.2473 1.1039 1.1604 1.7264 1.4522 1.8597 1.6151 2.8447 3.0155 2.7531 4.7231 2.3382 2.2948 3.2184 2.9418 2.5389 2.3207 2.7065 2.6451 2.3546 3.2443 1.1620 3.1617 5.2997 2.9959 1.8413 1.1071 2.9148 1.6057 1.9999 2.5030 1.7558 1.6145 1.3185 1.7731 1.8906 1.4573 2.1196 2.6465 1.8949 1.1648 2.2281 1.9296 1.8690 1.6948 2.4748 1.7542 1.9035 2.2446 2.6318 2.4475 2.3677 1.5391 1.9424 1.7316 1.3623 1.3966 2.1643 1.3161 1.2390 1.0986 1.2059 1.3501 1.2769 1.2684 1.4796 1.3991 1.3341 1.4206 1.3392 1.1961 1.2392 1.2823 1.2987 1.2446 1.4065 1.3752 1.4985 1.0830 1.0375 1.0731 1.0557 1.0736 1.0568 1.0966 1.0526 1.0539 1.0967 1.0617 1.0570 1.0487 1.0934 1.0889 6.6937 7.0352 5.8086 1.0697 1.0724 1.0754 1.0363 1.0652 1.0546 1.0393 1.0738 1.0558 1.0901 1.0462 1.0352 1.0935 1.0573 1.0988 1.1011 1.1003 1.1022 1.1021 1.1013 1.0985 1.0947 1.1065 1.0934 1.1015 1.1076 1.0908 1.0869 1.0970 1.0891 0.0005 0.0008 0.0010 0.0036 0.0054 0.0075 0.0079 0.0099 0.0107 0.0160 0.0158 0.0226 0.0373 0.0370 0.0574 0.0822 0.0363 0.0427 0.0651 0.0589 0.0812 0.0756 0.1478 0.1658 0.1606 0.3207 0.2055 0.2225 0.3239 0.3354 0.2978 0.2853 0.3483 0.4783 0.4610 0.7582 0.3766 1.0403 1.8599 1.1043 0.7314 0.4506 1.1957 0.6799 0.8890 1.1696 0.8331 0.8242 0.6812 0.9326 1.0141 0.8016 1.1990 1.5266 1.1060 0.6871 1.3859 1.2319 1.2136 1.1090 1.6298 1.1617 1.3904 1.6831 2.0216 1.8912 1.8730 1.2420 1.5845 1.4340 1.1667 1.2549 2.0252 1.2650 1.2157 1.0937 1.2053 1.4041 1.3329 1.3446 1.5828 1.5170 1.4605 1.5768 1.5093 1.3537 1.4162 1.4694 1.5028 1.4538 1.6492 1.6232 1.7894 1.3608 1.3173 1.3644 1.3483 1.3768 1.3591 1.4108 1.3598 1.3651 1.4238 1.3790 1.3760 1.3760 1.4463 1.4480 10.2731 11.2924 9.7013 5.6075 5.6461 5.6797 5.5152 5.6763 5.6316 5.5548 5.7456 5.6642 5.8787 5.6733 5.6148 5.9407 5.8087 6.0607 6.0927 6.1106 6.1381 6.1442 6.1541 6.1549 6.1544 6.2280 6.1639 6.2571 6.3257 6.3124 6.3356 6.4748 6.4841 0.6034 0.4104 0.2701 1.6211 0.0264 1.1783 0.2952 2.6811 1.6686 0.1948 1.1870 1.5646 3.2676 0.8732 1.9125 1.5232 0.1108 0.0935 1.5372 0.2705 0.0167 3.5832 7.9769 3.6727 1.4124 17.6843 0.8242 0.5583 7.3668 2.0878 2.2795 1.7280 1.8294 6.1089 4.1445 2.9896 15.0160 4.9566 9.8936 4.3002 11.5596 4.0488 12.2578 8.3280 28.5417 12.6991 38.6607 10.3690 1.1382 0.5559 5.6850 0.0547 48.9329 37.7651 9.8934 91.7388 114.0398 86.3836 76.2245 3.8787 15.1060 71.2103 55.1862 274.6815 547.6732 349.0062 162.6637 11.3705 14.7624 5.5355 10.0037 5.3538 88.4732 7.8925 1.6718 2.1378 0.2724 4.1790 8.0667 6.4734 1.7511 1.6483 1.6901 5.6516 1.5067 35.3248 21.8224 11.4512 5.7791 6.7009 1.1693 47.0128 18.3789 118.5013 13.4271 0.5544 2.5543 1.9755 2.5954 18.8755 0.9301 8.7131 44.3335 9.1625 10.1081 12.0070 26.4860 21.2266 1330.2283 415.9583 107.1775 8.7589 92.4677 26.6254 45.1857 152.4669 22.3202 74.6371 55.9179 41.3295 53.8359 19.4702 22.5047 159.1538 32.6581 48.3123 27.9738 149.1898 77.0936 72.1669 113.0060 69.0596 21.0068 0.4167 91.8015 39.0222 77.8798 7.8309 33.8030 4.6986 5.1700 0.07 0.07 0.05 0.02 -0.05 -0.04 -0.00 0.02 0.05 -0.05 0.01 0.03 -0.05 -0.00 0.01 -0.12 -0.04 -0.03 -0.09 -0.03 -0.05 0.04 -0.01 0.02 0.00 0.05 0.08 -0.02 -0.04 -0.14 -0.18 -0.07 -0.06 0.03 -0.03 -0.00 0.03 -0.04 -0.02 0.02 -0.05 -0.03 0.01 -0.07 -0.06 0.03 -0.02 -0.01 0.04 -0.01 -0.01 0.08 0.10 0.07 0.12 0.20 0.14 -0.01 0.03 0.06 -0.08 0.02 0.05 -0.06 -0.01 0.00 0.01 -0.02 -0.03 -0.04 0.03 0.05 -0.15 -0.07 -0.09 -0.18 -0.04 0.03 -0.05 0.00 0.01 0.07 0.00 0.04 0.04 -0.02 0.02 0.01 0.04 0.07 -0.02 0.07 0.09 0.04 0.06 0.09 -0.05 -0.07 -0.21 0.05 -0.01 -0.14 0.01 -0.03 -0.16 -0.22 -0.11 -0.12 -0.23 -0.07 0.01 -0.15 -0.07 -0.08 0.02 -0.04 -0.01 0.04 -0.03 -0.01 0.01 -0.10 -0.04 0.00 -0.07 -0.07 0.01 -0.07 -0.07 0.05 -0.00 0.01 0.11 0.03 0.09 0.04 0.12 0.01 0.10 0.27 0.11 0.13 0.22 0.16 0.17 0.17 0.20 0.02 0.02 -0.05 0.06 0.17 0.07 0.04 -0.01 -0.06 0.05 -0.02 -0.03 -0.00 -0.02 0.00 -0.06 -0.09 0.03 -0.09 -0.09 0.07 0.01 -0.02 -0.03 0.00 0.02 -0.11 -0.05 -0.11 0.01 -0.17 -0.17 0.11 0.02 0.01 0.01 0.02 0.00 -0.00 0.03 0.05 0.03 0.04 0.14 0.11 0.02 0.03 -0.01 0.04 0.08 0.01 0.03 0.06 -0.04 0.01 -0.03 -0.12 0.08 -0.01 -0.07 0.06 -0.02 -0.05 0.08 -0.04 -0.00 0.02 -0.03 -0.02 -0.03 0.03 0.02 -0.04 -0.15 -0.01 -0.09 -0.10 0.06 -0.11 -0.02 0.10 -0.01 -0.03 -0.02 -0.00 -0.04 -0.04 -0.04 0.02 -0.09 0.02 0.02 -0.13 -0.01 0.03 -0.14 -0.03 -0.18 -0.03 0.01 -0.05 -0.02 -0.07 -0.10 0.04 -0.16 -0.24 0.07 -0.21 -0.16 0.15 -0.19 -0.17 0.14 0.03 0.05 0.04 0.01 -0.04 -0.04 0.02 0.22 0.09 0.06 0.12 0.19 0.04 0.13 0.12 0.01 -0.04 -0.07 0.05 0.15 -0.08 0.03 0.06 0.06 -0.01 -0.12 -0.08 0.02 0.00 -0.11 0.01 -0.03 -0.22 0.03 0.01 -0.03 -0.01 -0.02 -0.04 0.01 0.02 -0.00 0.00 0.02 -0.02 -0.03 -0.00 -0.02 0.03 0.04 -0.01 -0.07 -0.04 -0.01 0.01 -0.01 0.01 -0.00 0.02 -0.02 -0.19 -0.12 0.21 0.05 0.06 -0.04 0.02 -0.01 0.03 0.01 -0.05 -0.01 0.01 -0.03 -0.00 0.01 0.01 0.03 0.01 -0.05 -0.03 0.01 -0.02 -0.03 0.04 0.05 -0.02 0.08 0.10 -0.00 0.02 0.03 0.01 0.01 0.05 -0.04 0.02 0.02 0.01 -0.09 -0.03 0.04 -0.06 -0.04 -0.10 0.11 0.08 0.11 0.10 0.11 -0.12 -0.17 -0.11 -0.16 0.02 -0.01 0.03 0.00 -0.03 0.00 -0.01 0.01 -0.03 0.00 0.04 -0.03 0.00 0.02 -0.01 -0.11 -0.04 0.36 -0.29 -0.21 0.24 -0.25 -0.18 0.19 0.16 0.13 0.11 0.13 0.12 -0.20 -0.03 -0.00 -0.04 0.03 0.03 0.06 -0.00 -0.08 -0.04 0.00 0.04 0.02 0.02 0.00 0.07 0.01 0.01 0.04 0.01 -0.07 -0.05 0.05 0.03 -0.01 0.00 0.07 -0.04 0.06 0.12 -0.01 0.08 0.13 0.00 0.11 0.08 0.02 0.01 -0.01 -0.00 0.16 0.19 0.12 -0.04 -0.02 0.05 -0.09 -0.04 0.04 -0.05 -0.02 0.02 -0.04 0.00 0.01 -0.03 -0.01 -0.02 0.03 -0.01 -0.02 0.01 0.00 0.14 -0.07 -0.00 0.04 0.04 0.06 -0.05 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C17H30O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check 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 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7144,-.562,.6189;3.1929,-2.0413,-1.0037;-4.2325,-.4531,-.1221;-3.3999,.5397,-.959;-2.662,1.6272,-.1676;-1.6746,2.4112,-1.0388;-.7716,3.3936,-.2715;-3.3828,-1.197,.9447;-5.4398,.2132,.5469;.21,2.6614,.6555;-.0047,4.2925,-1.2492;-2.1284,-1.785,.3798;-.8936,-1.3703,.7099;.3551,-1.8108,.0925;.3047,-2.9233,-.9176;1.4842,-1.1449,.4559;2.8336,-1.3313,-.0706;5.1077,-.6074,.2003;5.8773,.3408,1.0918;-4.61,-1.2119,-.8192;-4.0584,1.0105,-1.6993;-2.6584,-.0304,-1.5307;-2.1205,1.1659,.6602;-3.3799,2.3219,.2833;-1.0297,1.7028,-1.5774;-2.2341,2.9614,-1.8059;-1.4153,4.0341,.3468;-4.0047,-1.9956,1.3675;-3.1386,-.5135,1.7636;-5.1236,.967,1.2745;-6.0742,.7081,-.195;-6.0518,-.5235,1.0768;.8524,1.9878,.0767;-.3031,2.0619,1.4116;.8564,3.3724,1.1796;.6427,3.6911,-1.898;-.6879,4.8581,-1.8908;.6301,5.0088,-.7178;-2.2614,-2.545,-.3865;-.7961,-.5894,1.4606;-.1048,-2.5477,-1.8618;-.3598,-3.7193,-.5748;1.2863,-3.3421,-1.1172;1.4039,-.3661,1.2056;5.1637,-.3141,-.8502;5.4651,-1.6352,.2944;5.8049,.039,2.1396;6.9317,.3312,.8033;5.5025,1.3624,.9919; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 Hydroprene CONF279 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 46 47 48 49 16 16 12 12 12 12 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 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 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 74 74 1464.8782637591 49 49 49 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 -0.0492540443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256774 0.000000 7.982088 7.644297 0.000000 7.369965 7.080098 1.542479 0.000000 6.787502 6.959659 2.606917 1.534075 0.000000 6.374123 6.596831 3.948122 2.546695 1.532613 0.000000 6.046805 6.766874 5.176547 3.940144 2.589304 1.539158 0.000000 7.132953 6.910009 1.553574 2.576943 3.119749 4.457792 5.419473 0.000000 9.187208 9.055915 1.532692 2.556425 3.197713 4.639197 5.707501 2.525550 0.000000 4.761556 5.810786 5.480873 4.487647 3.161551 2.546538 1.535920 5.280006 6.158289 0.000000 6.394392 7.099413 6.454904 5.069055 3.916071 2.524304 1.533715 6.808828 7.028985 2.516915 0.000000 5.974173 5.504120 2.540285 2.968700 3.496773 4.452716 5.392799 1.496131 3.871205 5.031291 6.640786 0.000000 4.679278 4.481779 3.561092 3.565762 3.589200 4.238893 4.865457 2.506170 4.816793 4.180353 6.057767 1.343692 0.000000 3.622316 3.050860 4.789084 4.553064 4.581543 4.819233 5.337327 3.882615 6.154976 4.509751 6.259402 2.500177 1.461017 0.000000 4.422968 3.021085 5.226913 5.071287 5.483720 5.691177 6.440381 4.477263 6.706833 5.802761 7.230066 2.983092 2.548870 1.503570 0.000000 2.310834 2.419400 5.787351 5.356714 5.026419 4.985837 5.120127 4.891753 7.056522 4.018848 5.889842 3.669657 2.401999 1.360266 2.537852 0.000000 1.357603 1.226317 7.120574 6.568516 6.242080 5.938616 5.946572 6.300122 8.438874 4.832338 6.408745 5.002937 3.808248 2.529656 3.105974 1.460365 0.000000 1.455489 2.678032 9.346960 8.662439 8.093024 7.526388 7.127161 8.543351 10.584965 5.905875 7.228198 7.333403 6.071013 4.903687 5.448057 3.671973 2.401844 0.000000 2.391007 4.155875 10.213327 9.503253 8.727077 8.115282 7.442235 9.388069 11.330926 6.139583 7.462908 8.313671 6.994268 6.010192 6.763581 4.680905 3.662162 1.512008 0.000000 8.472649 7.848986 1.097351 2.133583 3.504248 4.668220 6.020254 2.148860 2.141430 6.356811 7.189788 2.814998 4.021739 5.083509 5.205057 6.226543 7.482036 9.789647 10.772486 0.000000 8.262119 7.897935 2.158665 1.096945 2.162479 2.842683 4.303526 3.510029 2.754829 5.146775 5.235165 3.982703 4.635510 5.536138 5.926359 6.325425 7.458880 9.499575 10.341989 2.453158 0.000000 6.746534 6.209546 2.154233 1.096239 2.146121 2.677931 4.107153 2.830859 3.480230 4.500272 5.080243 2.647560 3.151232 3.858223 4.186238 4.727593 5.829706 7.977499 8.937196 2.389826 1.752643 0.000000 6.085481 6.425434 2.773787 2.156560 1.091438 2.153192 2.765820 2.694048 3.455165 2.768982 4.230612 2.964228 2.817826 3.912987 5.009264 4.286663 5.595748 7.456669 8.051832 3.747055 3.057254 2.553554 0.000000 7.665426 7.993456 2.931242 2.172583 1.096031 2.159677 2.873905 3.580568 2.959564 3.625037 4.198113 4.294469 4.471709 5.573685 6.521583 5.975656 7.216522 8.979226 9.501315 3.900881 2.472080 3.056941 1.750577 0.000000 5.697400 5.672573 4.125940 2.711604 2.158178 1.098949 2.151842 4.506329 5.116597 2.727914 2.804456 4.147582 3.833371 4.129409 4.859752 4.308626 5.138234 6.794511 7.529119 4.678563 3.109138 2.378783 2.546507 3.060850 0.000000 7.326587 7.424442 4.299674 2.817930 2.155741 1.097317 2.163297 5.116396 4.833603 3.481664 2.655600 5.226498 5.185540 5.751659 6.470244 5.983609 6.864362 8.406124 9.003322 4.902547 2.673076 3.034197 3.052538 2.467082 1.756884 0.000000 6.892871 7.743937 5.318965 4.225432 2.758993 2.149580 1.098561 5.620764 5.552952 2.149682 2.145639 5.862697 5.441650 6.112377 7.277505 5.936405 6.856658 8.007096 8.208399 6.251901 4.507173 4.646517 2.970154 2.606764 3.047240 2.540667 0.000000 7.886724 7.578275 2.156389 3.493708 4.157374 5.535346 6.494783 1.096940 2.758927 6.321220 7.898616 2.130888 3.240714 4.546205 4.965248 5.628792 7.019374 9.291112 10.158243 2.400374 4.294686 3.751590 3.747793 4.495194 5.585805 6.146283 6.641092 0.000000 6.948134 7.076715 2.180806 2.930814 2.922138 4.307067 5.000929 1.094203 2.702526 4.745588 6.480467 2.133599 2.623794 4.084308 4.985237 4.845557 6.300793 8.393673 9.081235 3.053373 3.893544 3.363990 2.252676 3.207623 4.530064 5.062970 5.065340 1.761711 0.000000 8.993208 9.132565 2.182079 2.853457 2.928230 4.396907 5.217061 2.796854 1.094345 5.630344 6.605401 4.164805 4.865643 6.255360 7.028980 6.985245 8.390932 10.407262 11.020257 3.065142 3.159118 3.865425 3.071759 2.420447 5.043230 4.670654 4.900921 3.168230 2.524126 0.000000 9.904201 9.700138 2.178514 2.786438 3.533911 4.792657 5.944329 3.488944 1.094482 6.635499 7.127330 4.702763 5.654868 6.911169 7.375661 7.809481 9.139119 11.265952 12.026265 2.494044 2.533376 3.741357 4.071034 3.176898 5.324212 4.734810 5.749908 3.746253 3.734460 1.769252 0.000000 9.776971 9.596655 2.179951 3.508165 4.202852 5.678735 6.711247 2.755858 1.094578 7.037754 8.072882 4.179764 5.240047 6.608647 7.081087 7.587028 8.995451 11.194103 11.960384 2.479383 3.746092 4.307845 4.299159 3.983051 6.100964 5.918464 6.542262 2.538121 2.993013 1.766971 1.770543 0.000000 3.871215 4.783115 5.643895 4.609943 3.541343 2.794552 2.176014 5.369639 6.554496 1.096090 2.793702 4.817742 3.837503 3.830982 5.040566 3.218171 3.868162 4.985716 5.384494 6.393636 5.312740 4.356888 3.139083 4.250508 2.521886 3.744177 3.066384 6.412883 5.003013 6.179737 7.049106 7.414456 0.000000 4.863525 5.906920 4.910916 4.186453 2.871772 2.829746 2.196760 4.508037 5.527200 1.092865 3.484962 4.381160 3.552613 4.143750 5.535960 3.793612 4.852772 6.153797 6.423629 5.851752 4.988471 4.310679 2.161014 3.287393 3.096932 3.858740 2.502053 5.492426 3.846606 4.945110 6.141610 6.312108 1.767115 0.000000 4.895106 6.287575 6.498137 5.541993 4.152120 3.500171 2.181000 6.237412 7.072646 1.094600 2.736317 6.012265 5.077073 5.319605 6.658720 4.617775 5.253253 5.905174 5.865854 7.408960 6.166191 5.592720 3.741668 4.455678 3.734450 4.316643 2.508387 7.244398 5.603704 6.446329 7.551282 7.931660 1.770180 1.765178 0.000000 5.818842 6.337400 6.640449 5.211089 4.263277 2.783177 2.175868 6.941121 7.420869 2.787131 1.096284 6.546332 5.897412 5.857917 6.695154 5.443886 5.776080 6.543372 6.896712 7.265971 5.415288 4.988105 4.533867 4.776439 2.617822 2.969372 3.064652 8.037438 6.736774 7.122888 7.544246 8.451504 2.616274 3.808226 3.101466 0.000000 7.419983 7.965435 6.625774 5.183762 4.159962 2.772430 2.184898 7.208784 7.077902 3.480700 1.094617 7.166635 6.752697 7.035258 7.904551 6.801542 7.349945 8.236068 8.509053 7.305904 5.118681 5.282932 4.710792 4.290182 3.189132 2.448563 2.492908 8.281929 6.943625 6.695849 7.007871 8.157108 3.805563 4.344238 3.744245 1.769893 0.000000 6.506448 7.506856 7.336989 6.022556 4.751405 3.487354 2.184690 7.574881 7.838322 2.751896 1.094669 7.414110 6.712164 6.873030 7.941260 6.322595 6.743192 7.241112 7.252518 8.134232 6.239489 6.071879 4.922582 4.929630 3.797773 3.684997 2.503352 8.653962 7.131326 7.308179 7.982263 8.858507 3.131662 3.753610 2.515804 1.769020 1.770738 0.000000 6.375984 5.512146 2.886357 3.337550 4.197106 5.033303 6.123646 2.201542 4.310594 5.856586 7.251820 1.087432 2.110171 2.759482 2.647648 4.086528 5.247039 7.642075 8.760816 2.734979 4.194489 2.791076 3.858299 5.038533 4.580313 5.686436 6.673674 2.533307 3.085362 4.825517 5.015713 4.538164 5.518732 5.318961 6.869429 7.043221 7.716486 8.095053 0.000000 4.588401 4.908408 3.785831 3.729484 3.323552 4.002828 4.343341 2.706725 4.800316 3.496790 5.639377 2.091116 1.087623 2.165328 3.509266 2.552980 4.008637 6.036761 6.747999 4.486747 4.815296 3.567741 2.340043 4.066674 3.812918 5.034458 4.795873 3.504523 2.363298 4.602670 5.681884 5.270118 3.357715 2.697132 4.301774 5.627849 6.396729 6.174040 3.063261 0.000000 4.968259 3.444975 4.944809 4.604832 5.180700 5.266181 6.186463 4.521696 6.471937 5.793996 6.868363 3.114640 2.936363 2.138713 1.095539 3.140857 3.649975 5.931877 7.270036 4.813284 5.321403 3.600980 4.920805 6.248290 4.359318 5.906544 7.065060 5.093347 5.146373 6.883144 7.000885 6.935334 5.024436 5.657113 6.724730 6.283519 7.428772 7.677861 2.612872 3.918071 0.000000 5.290847 3.952443 5.086290 5.246790 5.835356 6.287117 7.131253 4.220075 6.521418 6.523154 8.048053 2.789357 2.730071 2.144561 1.092188 3.330275 4.019311 6.338633 7.626551 4.940692 6.108560 4.450329 5.337674 6.808379 5.554644 7.047026 7.879001 4.475365 4.844271 6.933631 7.238855 6.733452 5.870702 6.113220 7.406071 7.594087 8.683979 8.785243 2.242851 3.758959 1.759008 0.000000 4.079101 2.310928 6.308172 6.087163 6.417570 6.471018 7.093632 5.536504 7.787764 6.351598 7.744173 4.040456 3.460987 2.162311 1.085680 2.709581 2.744644 4.880320 6.286599 6.276326 6.917289 5.167086 5.923474 7.471026 5.570236 7.252709 7.990623 5.998453 5.989969 8.085506 8.451749 8.161205 5.479200 6.174507 7.109508 7.105613 8.469901 8.386179 3.708791 4.308003 1.766545 1.773743 0.000000 2.391854 3.299641 5.791309 5.346250 4.731910 4.714710 4.588052 4.865245 6.899667 3.300577 5.451031 3.895147 2.555941 2.103779 3.500800 1.083959 2.145736 3.845336 4.530373 6.401720 6.337983 4.909428 3.881483 5.564269 4.236584 5.777267 5.295973 5.651078 4.579046 6.662605 7.683656 7.458450 2.668225 2.975187 3.778499 5.164591 6.423065 5.760930 4.551573 2.225917 4.055216 4.186247 3.777037 0.000000 2.078567 2.625048 9.425389 8.606739 8.091800 7.363788 7.022099 8.777463 10.708120 5.971607 6.934882 7.539963 6.343610 5.123622 5.515663 3.991868 2.659354 1.092182 2.170126 9.814911 9.355330 7.856754 7.584931 9.012603 6.554077 8.146786 7.976373 9.581560 8.706366 10.582276 11.303364 11.381765 4.974453 6.375567 6.021907 6.130134 7.878797 6.993182 7.766872 6.398033 5.811213 6.494723 4.926976 4.285503 0.000000 2.078927 2.648174 9.778209 9.213500 8.769651 8.314200 8.031510 8.882526 11.063277 6.797565 8.212134 7.595407 6.377789 5.116958 5.455063 4.014183 2.674046 1.092203 2.170293 10.145251 10.083170 8.479203 8.094480 9.689821 7.538502 9.209640 8.915308 9.537232 8.800035 10.947705 11.785020 11.596812 5.869408 6.941835 6.862904 7.512052 9.208512 8.279163 7.809595 6.454126 6.042016 6.247312 4.729570 4.351325 1.773788 0.000000 2.654081 4.585941 10.300843 9.725256 8.918250 8.466000 7.766450 9.347162 11.358280 6.354750 7.957915 8.328357 6.992946 6.108420 6.955197 4.785915 3.948663 2.159858 1.092827 10.899080 10.628535 9.225174 8.140681 9.644618 7.955976 9.419853 8.444305 10.048164 8.968516 11.001932 12.124902 11.917537 5.707941 6.475397 6.043256 7.502566 9.034613 7.722882 8.838796 6.665524 7.591321 7.713487 6.515953 4.517257 3.078158 2.514630 0.000000 3.344056 4.782497 11.229862 10.482847 9.729427 9.043660 8.359087 10.427995 12.374659 7.115677 8.247324 9.313539 8.008712 6.953000 7.580896 5.654571 4.508001 2.138142 1.093135 11.756852 11.291831 9.876605 9.091677 10.514849 8.422208 9.886238 9.142840 11.195414 10.151197 12.081221 13.049625 13.014424 6.342683 7.463790 6.804375 7.624761 9.263301 7.994013 9.705700 7.810089 8.056269 8.454119 7.003738 5.586092 2.505234 2.505298 1.772186 0.000000 2.653272 4.571841 9.965289 9.150692 8.250717 7.532231 6.714655 9.246666 11.011439 5.459973 6.628539 8.277141 6.961178 6.113382 7.002194 4.766590 3.938037 2.159347 1.092806 10.591018 9.938647 8.654673 7.632712 8.962132 7.027635 8.380916 7.443770 10.089835 8.876020 10.637203 11.655811 11.707477 4.780372 5.862684 5.065718 6.114892 7.671418 6.321395 8.800340 6.610680 7.407775 7.914910 6.660167 4.453320 2.513741 3.077912 1.777647 1.772440 0.000000 C17H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8668,-.1086,-.4819;-3.5181,-1.5231,1.2416;4.0249,-1.1821,.0492;3.386,-.011,.8234;2.7945,1.1147,-.0348;1.972,2.1069,.7945;1.2023,3.1565,-.027;3.0321,-1.8637,-.9324;5.2943,-.7647,-.7015;.0863,2.5176,-.8669;.6191,4.2357,.8936;1.7244,-2.2045,-.2905;.5563,-1.629,-.6222;-.7213,-1.8214,.0598;-.8044,-2.848,1.1551;-1.7478,-1.0175,-.328;-3.0892,-.9509,.2454;-5.234,.0954,-.0263;-5.882,1.0813,-.9721;4.3073,-1.9352,.7957;4.1359,.4065,1.5065;2.5876,-.4135,1.4578;2.1583,.6817,-.8087;3.5931,1.6528,-.5582;1.2467,1.5506,1.4046;2.6374,2.62,1.5003;1.913,3.6401,-.711;3.5082,-2.7792,-1.3045;2.8653,-1.2148,-1.7975;5.0705,-.0285,-1.4797;6.0243,-.3196,-.0182;5.766,-1.6259,-1.1852;-.6298,1.9983,-.2196;.473,1.7898,-1.5845;-.4626,3.2787,-1.4305;-.0883,3.7935,1.6049;1.4042,4.7352,1.47;.0822,4.9995,.322;1.7678,-2.9154,.5312;.5517,-.9018,-1.431;-.3073,-2.47,2.0553;-.2829,-3.7616,.8614;-1.8304,-3.0925,1.4124;-1.5771,-.32,-1.1401;-5.2054,.4731,.9981;-5.748,-.8683,-.0279;-5.8957,.6931,-1.9936;-6.9139,1.2579,-.6576;-5.3516,2.0367,-.9647; 0.4301115 0.1766717 0.1360248 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= 598 RedAO= T EigKep= 1.62D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 4.54D-07 NBFU= 597 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= 612 608 609 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -816.615228178772 -816.615228179 1 8.127701904330e+02 -4.827641255041e+03 1.733412629244e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414803940 LenY= 1414422634 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. PT723S 2024-09-21T03:49:12.000 -19.16766 -19.11514 -10.30780 -10.22232 -10.20834 -10.17918 -10.17575 -10.17039 -10.16737 -10.16247 -10.16190 -10.16021 -10.15864 -10.15082 -10.14976 -10.14806 -10.14766 -10.14615 -10.14499 -1.10588 -1.01958 -0.84002 -0.81634 -0.79935 -0.78033 -0.75958 -0.73470 -0.71209 -0.68210 -0.67377 -0.66533 -0.64812 -0.60515 -0.59644 -0.56382 -0.54962 -0.53632 -0.53365 -0.50581 -0.49235 -0.48075 -0.47188 -0.46622 -0.45532 -0.44263 -0.43274 -0.43130 -0.42495 -0.41446 -0.41311 -0.40710 -0.40035 -0.39316 -0.38820 -0.37766 -0.37575 -0.37317 -0.36725 -0.36160 -0.35797 -0.35485 -0.35293 -0.35159 -0.33753 -0.32969 -0.32531 -0.31435 -0.31166 -0.30970 -0.30883 -0.29944 -0.29216 -0.28695 -0.23590 -0.06961 0.00535 0.01360 0.01577 0.02011 0.02510 0.02794 0.03149 0.03669 0.03764 0.04081 0.04606 0.04855 0.05224 0.05497 0.06072 0.06288 0.06627 0.06884 0.06950 0.07357 0.07872 0.07899 0.08530 0.08843 0.09081 0.09566 0.09775 0.10021 0.10344 0.10605 0.10896 0.10985 0.11713 0.11971 0.12177 0.12401 0.12964 0.13049 0.13325 0.13908 0.14268 0.14474 0.14542 0.15278 0.15658 0.16003 0.16400 0.16698 0.16840 0.17516 0.17679 0.18372 0.18431 0.18688 0.19033 0.19499 0.19627 0.20043 0.20061 0.20246 0.20353 0.20557 0.20810 0.21085 0.21324 0.21657 0.21821 0.22098 0.22344 0.22482 0.22813 0.23150 0.23266 0.23550 0.23782 0.24052 0.24090 0.24217 0.25012 0.25310 0.25493 0.25910 0.26035 0.26367 0.26508 0.26771 0.27020 0.27228 0.27641 0.27804 0.27999 0.28275 0.28648 0.29079 0.29223 0.29543 0.30146 0.30473 0.30494 0.30844 0.31212 0.31596 0.31995 0.32468 0.33073 0.33218 0.33863 0.34353 0.34760 0.35576 0.35712 0.36560 0.37280 0.38135 0.38422 0.38729 0.39613 0.39875 0.40430 0.41485 0.41735 0.42352 0.42743 0.43302 0.44026 0.45154 0.45279 0.45786 0.46507 0.47717 0.48426 0.48685 0.48852 0.49761 0.50390 0.51358 0.51552 0.52349 0.53135 0.53537 0.54060 0.54280 0.55338 0.55950 0.56875 0.57335 0.57736 0.58808 0.59072 0.59978 0.60799 0.61761 0.62178 0.62981 0.63056 0.63410 0.64008 0.64268 0.65172 0.65368 0.65723 0.66260 0.66652 0.66935 0.67218 0.67793 0.68408 0.68496 0.68926 0.69475 0.69874 0.70590 0.71173 0.71588 0.72143 0.72273 0.72430 0.72828 0.73097 0.73624 0.73965 0.74132 0.74244 0.75588 0.75899 0.76235 0.76707 0.77674 0.78195 0.78482 0.78934 0.79217 0.79731 0.80161 0.81092 0.81626 0.81745 0.82350 0.83801 0.84093 0.86126 0.86238 0.87341 0.89431 0.90549 0.91002 0.91913 0.93102 0.94192 0.95638 0.96097 0.97529 0.98718 0.99975 1.00391 1.01196 1.02525 1.02928 1.03622 1.04429 1.06041 1.07055 1.07932 1.09064 1.09576 1.10632 1.11341 1.11938 1.12089 1.13714 1.16234 1.16868 1.18548 1.18958 1.19187 1.19664 1.21153 1.22950 1.23627 1.25651 1.25797 1.26926 1.27201 1.28121 1.32003 1.32998 1.34461 1.35075 1.40147 1.41611 1.42935 1.44838 1.44915 1.46370 1.46476 1.46818 1.47687 1.48279 1.48881 1.49561 1.49974 1.50351 1.51380 1.53100 1.53363 1.53769 1.54020 1.54231 1.55208 1.56420 1.56782 1.57065 1.57565 1.58616 1.58663 1.59254 1.59294 1.60007 1.60643 1.61388 1.61705 1.62400 1.62740 1.63358 1.64152 1.64697 1.65096 1.65636 1.66032 1.66540 1.66730 1.67297 1.68150 1.68893 1.69652 1.70655 1.71157 1.72172 1.73050 1.73853 1.74294 1.74958 1.75573 1.76013 1.76611 1.77114 1.77902 1.78321 1.79147 1.79990 1.80365 1.81249 1.81555 1.82226 1.83360 1.83627 1.85330 1.86197 1.87334 1.88204 1.88443 1.90515 1.92324 1.93157 1.94849 1.95300 1.96432 1.97952 1.99525 2.00342 2.00586 2.01344 2.03389 2.04773 2.05885 2.07114 2.08238 2.08562 2.08653 2.10185 2.11011 2.11452 2.12334 2.13548 2.14160 2.14941 2.15808 2.17391 2.18307 2.19768 2.20663 2.22282 2.22759 2.24088 2.25186 2.25596 2.27722 2.27977 2.31188 2.31479 2.32623 2.34032 2.35131 2.36199 2.37473 2.37860 2.40471 2.41043 2.42337 2.44205 2.45037 2.45648 2.46500 2.46885 2.47425 2.47586 2.48963 2.50504 2.50929 2.51547 2.52024 2.52696 2.53096 2.54442 2.54808 2.55392 2.56196 2.56524 2.56982 2.57500 2.58762 2.59131 2.59455 2.59887 2.60801 2.61691 2.62343 2.63058 2.63269 2.64815 2.65536 2.66164 2.66853 2.66971 2.67751 2.68523 2.68642 2.70509 2.71878 2.73185 2.73474 2.74247 2.75927 2.76657 2.77674 2.78351 2.79725 2.80332 2.81570 2.81824 2.82700 2.82886 2.84487 2.84673 2.86276 2.87501 2.88463 2.88993 2.90686 2.91817 2.92078 2.94350 2.95584 2.96776 2.97489 2.97901 2.98862 3.00383 3.01369 3.02578 3.04327 3.05244 3.06193 3.07468 3.07817 3.09921 3.13637 3.14613 3.16494 3.17502 3.19748 3.21449 3.23662 3.28065 3.29099 3.32552 3.35521 3.36010 3.40095 3.44035 3.49363 3.53683 3.58493 3.61235 3.65703 3.68887 3.78937 3.79967 3.80648 3.80889 3.81534 3.81797 3.82249 3.82460 3.82596 3.83854 3.85318 3.86726 3.87338 3.87762 3.89227 3.95791 4.00915 4.02250 4.05202 4.07709 4.12200 4.14024 4.21757 4.25570 4.27574 4.30160 4.31495 4.34590 4.41146 4.43592 4.51736 4.99809 5.06472 5.23295 5.36753 5.65683 5.86185 23.69473 23.83732 23.84528 23.85199 23.85553 23.87464 23.91041 23.92856 23.94420 23.96441 23.98017 23.98155 23.98317 23.98828 24.00355 24.16600 24.24318 49.90401 50.01557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C 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 H -0.134058 -0.429380 0.260121 -0.422282 -0.006547 -0.479525 0.320169 -0.722493 -0.740448 -0.600947 -0.648357 -0.077167 0.191275 0.588059 -0.761253 -0.414795 -0.025125 0.017724 -0.556915 0.148725 0.151020 0.146365 0.111392 0.142822 0.142605 0.141087 0.130067 0.171388 0.166653 0.157057 0.153764 0.146265 0.150697 0.145796 0.142876 0.147355 0.143428 0.144655 0.169473 0.143376 0.192827 0.173926 0.172771 0.168591 0.177946 0.178311 0.156529 0.168841 0.155335 -0.00000 3.1504 0.5992 -1.7189 3.6385 -112.5183 -121.4744 -126.1476 -12.8957 6.6518 0.8074 7.5284 -1.4276 -6.1008 -12.8957 6.6518 0.8074 -102.1290 -19.0792 -4.3091 13.9388 30.5537 -25.3992 6.3118 3.7335 -0.8660 -16.0034 -6881.1670 -3091.1362 -648.7386 -190.0496 131.6360 -41.0502 -47.5638 17.3834 -9.0648 -1784.1603 -1430.2929 -642.1655 69.0808 27.0190 -23.6160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Hydroprene CONF279water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.6152282 RMSD=2.067e-09 Dipole=-1.2041515,0.4768403,0.6097893 Quadrupole=8.138098,-4.039891,-4.0982069,8.5168064,4.4331286,-1.1805974 PG=C01 [X(C17H30O2)] 0 3.7144011769 -0.562017832 0.6189273232 0 3.192891805 -2.041256296 -1.0036977969 0 -4.2324659395 -0.453121796 -0.1221299003 0 -3.3998663897 0.5396984461 -0.9589847297 0 -2.6620382452 1.6271923985 -0.1675598975 0 -1.6745763724 2.4112366055 -1.0388208603 0 -0.7716238229 3.3935506531 -0.2715239167 0 -3.3827551265 -1.1970274108 0.944728966 0 -5.4397548855 0.2132423356 0.5468666997 0 0.2099788009 2.6613498046 0.6555081559 0 -0.004678932 4.2925352273 -1.2492270093 0 -2.1283603121 -1.7849994065 0.3797582432 0 -0.8936347893 -1.3703280708 0.7099246865 0 0.3551298797 -1.8107691662 0.0925351966 0 0.3047157426 -2.9232935306 -0.9176485034 0 1.4842373182 -1.1449056596 0.4559439751 0 2.8335632895 -1.3312748333 -0.0706043181 0 5.107656147 -0.6074308224 0.2003270625 0 5.877343125 0.3407619908 1.0917761011 0 -4.6099772197 -1.2119460437 -0.8191595402 0 -4.0583563506 1.010450498 -1.699303927 0 -2.6583540483 -0.0303841502 -1.530740837 0 -2.1204591856 1.1659235857 0.6601847338 0 -3.3798927726 2.3219253593 0.2833455646 0 -1.0297474924 1.7028419014 -1.577395319 0 -2.2341200981 2.9613850002 -1.8058619873 0 -1.4152705312 4.0340749095 0.3467665784 0 -4.0047272488 -1.9955995803 1.3674716917 0 -3.1386309025 -0.5134982876 1.7635519015 0 -5.1235876058 0.9670322816 1.2744857042 0 -6.0742347996 0.7081250057 -0.1950342065 0 -6.0517675362 -0.5234645551 1.0767770278 0 0.8524198724 1.9877669086 0.0767425566 0 -0.3031492528 2.0618763642 1.4116074551 0 0.8564121109 3.3723923566 1.1796180786 0 0.6427261381 3.6910625829 -1.8980233461 0 -0.6878933112 4.8580758611 -1.8907621063 0 0.6300601658 5.0087825424 -0.7178176878 0 -2.2613815931 -2.5450044091 -0.3865357844 0 -0.7960587336 -0.5893802049 1.4606062125 0 -0.10483546 -2.5477235016 -1.8617993476 0 -0.3598364706 -3.7193407387 -0.5747887699 0 1.286269095 -3.3421383349 -1.1172081402 0 1.4039096847 -0.3661404463 1.2056363444 0 5.1637296992 -0.3140840772 -0.8502279876 0 5.4650892991 -1.6351954059 0.2943993163 0 5.804945715 0.0390237192 2.1396233339 0 6.9316843857 0.3311799254 0.8033046926 0 5.5025089454 1.3624045948 0.9919200989 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C17H30O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check 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 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7144,-.562,.6189;3.1929,-2.0413,-1.0037;-4.2325,-.4531,-.1221;-3.3999,.5397,-.959;-2.662,1.6272,-.1676;-1.6746,2.4112,-1.0388;-.7716,3.3936,-.2715;-3.3828,-1.197,.9447;-5.4398,.2132,.5469;.21,2.6614,.6555;-.0047,4.2925,-1.2492;-2.1284,-1.785,.3798;-.8936,-1.3703,.7099;.3551,-1.8108,.0925;.3047,-2.9233,-.9176;1.4842,-1.1449,.4559;2.8336,-1.3313,-.0706;5.1077,-.6074,.2003;5.8773,.3408,1.0918;-4.61,-1.2119,-.8192;-4.0584,1.0105,-1.6993;-2.6584,-.0304,-1.5307;-2.1205,1.1659,.6602;-3.3799,2.3219,.2833;-1.0297,1.7028,-1.5774;-2.2341,2.9614,-1.8059;-1.4153,4.0341,.3468;-4.0047,-1.9956,1.3675;-3.1386,-.5135,1.7636;-5.1236,.967,1.2745;-6.0742,.7081,-.195;-6.0518,-.5235,1.0768;.8524,1.9878,.0767;-.3031,2.0619,1.4116;.8564,3.3724,1.1796;.6427,3.6911,-1.898;-.6879,4.8581,-1.8908;.6301,5.0088,-.7178;-2.2614,-2.545,-.3865;-.7961,-.5894,1.4606;-.1048,-2.5477,-1.8618;-.3598,-3.7193,-.5748;1.2863,-3.3421,-1.1172;1.4039,-.3661,1.2056;5.1637,-.3141,-.8502;5.4651,-1.6352,.2944;5.8049,.039,2.1396;6.9317,.3312,.8033;5.5025,1.3624,.9919; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 Hydroprene CONF279 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 46 47 48 49 16 16 12 12 12 12 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 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 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 74 74 1464.8782637591 49 49 49 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 -0.0492540443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256774 0.000000 7.982088 7.644297 0.000000 7.369965 7.080098 1.542479 0.000000 6.787502 6.959659 2.606917 1.534075 0.000000 6.374123 6.596831 3.948122 2.546695 1.532613 0.000000 6.046805 6.766874 5.176547 3.940144 2.589304 1.539158 0.000000 7.132953 6.910009 1.553574 2.576943 3.119749 4.457792 5.419473 0.000000 9.187208 9.055915 1.532692 2.556425 3.197713 4.639197 5.707501 2.525550 0.000000 4.761556 5.810786 5.480873 4.487647 3.161551 2.546538 1.535920 5.280006 6.158289 0.000000 6.394392 7.099413 6.454904 5.069055 3.916071 2.524304 1.533715 6.808828 7.028985 2.516915 0.000000 5.974173 5.504120 2.540285 2.968700 3.496773 4.452716 5.392799 1.496131 3.871205 5.031291 6.640786 0.000000 4.679278 4.481779 3.561092 3.565762 3.589200 4.238893 4.865457 2.506170 4.816793 4.180353 6.057767 1.343692 0.000000 3.622316 3.050860 4.789084 4.553064 4.581543 4.819233 5.337327 3.882615 6.154976 4.509751 6.259402 2.500177 1.461017 0.000000 4.422968 3.021085 5.226913 5.071287 5.483720 5.691177 6.440381 4.477263 6.706833 5.802761 7.230066 2.983092 2.548870 1.503570 0.000000 2.310834 2.419400 5.787351 5.356714 5.026419 4.985837 5.120127 4.891753 7.056522 4.018848 5.889842 3.669657 2.401999 1.360266 2.537852 0.000000 1.357603 1.226317 7.120574 6.568516 6.242080 5.938616 5.946572 6.300122 8.438874 4.832338 6.408745 5.002937 3.808248 2.529656 3.105974 1.460365 0.000000 1.455489 2.678032 9.346960 8.662439 8.093024 7.526388 7.127161 8.543351 10.584965 5.905875 7.228198 7.333403 6.071013 4.903687 5.448057 3.671973 2.401844 0.000000 2.391007 4.155875 10.213327 9.503253 8.727077 8.115282 7.442235 9.388069 11.330926 6.139583 7.462908 8.313671 6.994268 6.010192 6.763581 4.680905 3.662162 1.512008 0.000000 8.472649 7.848986 1.097351 2.133583 3.504248 4.668220 6.020254 2.148860 2.141430 6.356811 7.189788 2.814998 4.021739 5.083509 5.205057 6.226543 7.482036 9.789647 10.772486 0.000000 8.262119 7.897935 2.158665 1.096945 2.162479 2.842683 4.303526 3.510029 2.754829 5.146775 5.235165 3.982703 4.635510 5.536138 5.926359 6.325425 7.458880 9.499575 10.341989 2.453158 0.000000 6.746534 6.209546 2.154233 1.096239 2.146121 2.677931 4.107153 2.830859 3.480230 4.500272 5.080243 2.647560 3.151232 3.858223 4.186238 4.727593 5.829706 7.977499 8.937196 2.389826 1.752643 0.000000 6.085481 6.425434 2.773787 2.156560 1.091438 2.153192 2.765820 2.694048 3.455165 2.768982 4.230612 2.964228 2.817826 3.912987 5.009264 4.286663 5.595748 7.456669 8.051832 3.747055 3.057254 2.553554 0.000000 7.665426 7.993456 2.931242 2.172583 1.096031 2.159677 2.873905 3.580568 2.959564 3.625037 4.198113 4.294469 4.471709 5.573685 6.521583 5.975656 7.216522 8.979226 9.501315 3.900881 2.472080 3.056941 1.750577 0.000000 5.697400 5.672573 4.125940 2.711604 2.158178 1.098949 2.151842 4.506329 5.116597 2.727914 2.804456 4.147582 3.833371 4.129409 4.859752 4.308626 5.138234 6.794511 7.529119 4.678563 3.109138 2.378783 2.546507 3.060850 0.000000 7.326587 7.424442 4.299674 2.817930 2.155741 1.097317 2.163297 5.116396 4.833603 3.481664 2.655600 5.226498 5.185540 5.751659 6.470244 5.983609 6.864362 8.406124 9.003322 4.902547 2.673076 3.034197 3.052538 2.467082 1.756884 0.000000 6.892871 7.743937 5.318965 4.225432 2.758993 2.149580 1.098561 5.620764 5.552952 2.149682 2.145639 5.862697 5.441650 6.112377 7.277505 5.936405 6.856658 8.007096 8.208399 6.251901 4.507173 4.646517 2.970154 2.606764 3.047240 2.540667 0.000000 7.886724 7.578275 2.156389 3.493708 4.157374 5.535346 6.494783 1.096940 2.758927 6.321220 7.898616 2.130888 3.240714 4.546205 4.965248 5.628792 7.019374 9.291112 10.158243 2.400374 4.294686 3.751590 3.747793 4.495194 5.585805 6.146283 6.641092 0.000000 6.948134 7.076715 2.180806 2.930814 2.922138 4.307067 5.000929 1.094203 2.702526 4.745588 6.480467 2.133599 2.623794 4.084308 4.985237 4.845557 6.300793 8.393673 9.081235 3.053373 3.893544 3.363990 2.252676 3.207623 4.530064 5.062970 5.065340 1.761711 0.000000 8.993208 9.132565 2.182079 2.853457 2.928230 4.396907 5.217061 2.796854 1.094345 5.630344 6.605401 4.164805 4.865643 6.255360 7.028980 6.985245 8.390932 10.407262 11.020257 3.065142 3.159118 3.865425 3.071759 2.420447 5.043230 4.670654 4.900921 3.168230 2.524126 0.000000 9.904201 9.700138 2.178514 2.786438 3.533911 4.792657 5.944329 3.488944 1.094482 6.635499 7.127330 4.702763 5.654868 6.911169 7.375661 7.809481 9.139119 11.265952 12.026265 2.494044 2.533376 3.741357 4.071034 3.176898 5.324212 4.734810 5.749908 3.746253 3.734460 1.769252 0.000000 9.776971 9.596655 2.179951 3.508165 4.202852 5.678735 6.711247 2.755858 1.094578 7.037754 8.072882 4.179764 5.240047 6.608647 7.081087 7.587028 8.995451 11.194103 11.960384 2.479383 3.746092 4.307845 4.299159 3.983051 6.100964 5.918464 6.542262 2.538121 2.993013 1.766971 1.770543 0.000000 3.871215 4.783115 5.643895 4.609943 3.541343 2.794552 2.176014 5.369639 6.554496 1.096090 2.793702 4.817742 3.837503 3.830982 5.040566 3.218171 3.868162 4.985716 5.384494 6.393636 5.312740 4.356888 3.139083 4.250508 2.521886 3.744177 3.066384 6.412883 5.003013 6.179737 7.049106 7.414456 0.000000 4.863525 5.906920 4.910916 4.186453 2.871772 2.829746 2.196760 4.508037 5.527200 1.092865 3.484962 4.381160 3.552613 4.143750 5.535960 3.793612 4.852772 6.153797 6.423629 5.851752 4.988471 4.310679 2.161014 3.287393 3.096932 3.858740 2.502053 5.492426 3.846606 4.945110 6.141610 6.312108 1.767115 0.000000 4.895106 6.287575 6.498137 5.541993 4.152120 3.500171 2.181000 6.237412 7.072646 1.094600 2.736317 6.012265 5.077073 5.319605 6.658720 4.617775 5.253253 5.905174 5.865854 7.408960 6.166191 5.592720 3.741668 4.455678 3.734450 4.316643 2.508387 7.244398 5.603704 6.446329 7.551282 7.931660 1.770180 1.765178 0.000000 5.818842 6.337400 6.640449 5.211089 4.263277 2.783177 2.175868 6.941121 7.420869 2.787131 1.096284 6.546332 5.897412 5.857917 6.695154 5.443886 5.776080 6.543372 6.896712 7.265971 5.415288 4.988105 4.533867 4.776439 2.617822 2.969372 3.064652 8.037438 6.736774 7.122888 7.544246 8.451504 2.616274 3.808226 3.101466 0.000000 7.419983 7.965435 6.625774 5.183762 4.159962 2.772430 2.184898 7.208784 7.077902 3.480700 1.094617 7.166635 6.752697 7.035258 7.904551 6.801542 7.349945 8.236068 8.509053 7.305904 5.118681 5.282932 4.710792 4.290182 3.189132 2.448563 2.492908 8.281929 6.943625 6.695849 7.007871 8.157108 3.805563 4.344238 3.744245 1.769893 0.000000 6.506448 7.506856 7.336989 6.022556 4.751405 3.487354 2.184690 7.574881 7.838322 2.751896 1.094669 7.414110 6.712164 6.873030 7.941260 6.322595 6.743192 7.241112 7.252518 8.134232 6.239489 6.071879 4.922582 4.929630 3.797773 3.684997 2.503352 8.653962 7.131326 7.308179 7.982263 8.858507 3.131662 3.753610 2.515804 1.769020 1.770738 0.000000 6.375984 5.512146 2.886357 3.337550 4.197106 5.033303 6.123646 2.201542 4.310594 5.856586 7.251820 1.087432 2.110171 2.759482 2.647648 4.086528 5.247039 7.642075 8.760816 2.734979 4.194489 2.791076 3.858299 5.038533 4.580313 5.686436 6.673674 2.533307 3.085362 4.825517 5.015713 4.538164 5.518732 5.318961 6.869429 7.043221 7.716486 8.095053 0.000000 4.588401 4.908408 3.785831 3.729484 3.323552 4.002828 4.343341 2.706725 4.800316 3.496790 5.639377 2.091116 1.087623 2.165328 3.509266 2.552980 4.008637 6.036761 6.747999 4.486747 4.815296 3.567741 2.340043 4.066674 3.812918 5.034458 4.795873 3.504523 2.363298 4.602670 5.681884 5.270118 3.357715 2.697132 4.301774 5.627849 6.396729 6.174040 3.063261 0.000000 4.968259 3.444975 4.944809 4.604832 5.180700 5.266181 6.186463 4.521696 6.471937 5.793996 6.868363 3.114640 2.936363 2.138713 1.095539 3.140857 3.649975 5.931877 7.270036 4.813284 5.321403 3.600980 4.920805 6.248290 4.359318 5.906544 7.065060 5.093347 5.146373 6.883144 7.000885 6.935334 5.024436 5.657113 6.724730 6.283519 7.428772 7.677861 2.612872 3.918071 0.000000 5.290847 3.952443 5.086290 5.246790 5.835356 6.287117 7.131253 4.220075 6.521418 6.523154 8.048053 2.789357 2.730071 2.144561 1.092188 3.330275 4.019311 6.338633 7.626551 4.940692 6.108560 4.450329 5.337674 6.808379 5.554644 7.047026 7.879001 4.475365 4.844271 6.933631 7.238855 6.733452 5.870702 6.113220 7.406071 7.594087 8.683979 8.785243 2.242851 3.758959 1.759008 0.000000 4.079101 2.310928 6.308172 6.087163 6.417570 6.471018 7.093632 5.536504 7.787764 6.351598 7.744173 4.040456 3.460987 2.162311 1.085680 2.709581 2.744644 4.880320 6.286599 6.276326 6.917289 5.167086 5.923474 7.471026 5.570236 7.252709 7.990623 5.998453 5.989969 8.085506 8.451749 8.161205 5.479200 6.174507 7.109508 7.105613 8.469901 8.386179 3.708791 4.308003 1.766545 1.773743 0.000000 2.391854 3.299641 5.791309 5.346250 4.731910 4.714710 4.588052 4.865245 6.899667 3.300577 5.451031 3.895147 2.555941 2.103779 3.500800 1.083959 2.145736 3.845336 4.530373 6.401720 6.337983 4.909428 3.881483 5.564269 4.236584 5.777267 5.295973 5.651078 4.579046 6.662605 7.683656 7.458450 2.668225 2.975187 3.778499 5.164591 6.423065 5.760930 4.551573 2.225917 4.055216 4.186247 3.777037 0.000000 2.078567 2.625048 9.425389 8.606739 8.091800 7.363788 7.022099 8.777463 10.708120 5.971607 6.934882 7.539963 6.343610 5.123622 5.515663 3.991868 2.659354 1.092182 2.170126 9.814911 9.355330 7.856754 7.584931 9.012603 6.554077 8.146786 7.976373 9.581560 8.706366 10.582276 11.303364 11.381765 4.974453 6.375567 6.021907 6.130134 7.878797 6.993182 7.766872 6.398033 5.811213 6.494723 4.926976 4.285503 0.000000 2.078927 2.648174 9.778209 9.213500 8.769651 8.314200 8.031510 8.882526 11.063277 6.797565 8.212134 7.595407 6.377789 5.116958 5.455063 4.014183 2.674046 1.092203 2.170293 10.145251 10.083170 8.479203 8.094480 9.689821 7.538502 9.209640 8.915308 9.537232 8.800035 10.947705 11.785020 11.596812 5.869408 6.941835 6.862904 7.512052 9.208512 8.279163 7.809595 6.454126 6.042016 6.247312 4.729570 4.351325 1.773788 0.000000 2.654081 4.585941 10.300843 9.725256 8.918250 8.466000 7.766450 9.347162 11.358280 6.354750 7.957915 8.328357 6.992946 6.108420 6.955197 4.785915 3.948663 2.159858 1.092827 10.899080 10.628535 9.225174 8.140681 9.644618 7.955976 9.419853 8.444305 10.048164 8.968516 11.001932 12.124902 11.917537 5.707941 6.475397 6.043256 7.502566 9.034613 7.722882 8.838796 6.665524 7.591321 7.713487 6.515953 4.517257 3.078158 2.514630 0.000000 3.344056 4.782497 11.229862 10.482847 9.729427 9.043660 8.359087 10.427995 12.374659 7.115677 8.247324 9.313539 8.008712 6.953000 7.580896 5.654571 4.508001 2.138142 1.093135 11.756852 11.291831 9.876605 9.091677 10.514849 8.422208 9.886238 9.142840 11.195414 10.151197 12.081221 13.049625 13.014424 6.342683 7.463790 6.804375 7.624761 9.263301 7.994013 9.705700 7.810089 8.056269 8.454119 7.003738 5.586092 2.505234 2.505298 1.772186 0.000000 2.653272 4.571841 9.965289 9.150692 8.250717 7.532231 6.714655 9.246666 11.011439 5.459973 6.628539 8.277141 6.961178 6.113382 7.002194 4.766590 3.938037 2.159347 1.092806 10.591018 9.938647 8.654673 7.632712 8.962132 7.027635 8.380916 7.443770 10.089835 8.876020 10.637203 11.655811 11.707477 4.780372 5.862684 5.065718 6.114892 7.671418 6.321395 8.800340 6.610680 7.407775 7.914910 6.660167 4.453320 2.513741 3.077912 1.777647 1.772440 0.000000 C17H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8668,-.1086,-.4819;-3.5181,-1.5231,1.2416;4.0249,-1.1821,.0492;3.386,-.011,.8234;2.7945,1.1147,-.0348;1.972,2.1069,.7945;1.2023,3.1565,-.027;3.0321,-1.8637,-.9324;5.2943,-.7647,-.7015;.0863,2.5176,-.8669;.6191,4.2357,.8936;1.7244,-2.2045,-.2905;.5563,-1.629,-.6222;-.7213,-1.8214,.0598;-.8044,-2.848,1.1551;-1.7478,-1.0175,-.328;-3.0892,-.9509,.2454;-5.234,.0954,-.0263;-5.882,1.0813,-.9721;4.3073,-1.9352,.7957;4.1359,.4065,1.5065;2.5876,-.4135,1.4578;2.1583,.6817,-.8087;3.5931,1.6528,-.5582;1.2467,1.5506,1.4046;2.6374,2.62,1.5003;1.913,3.6401,-.711;3.5082,-2.7792,-1.3045;2.8653,-1.2148,-1.7975;5.0705,-.0285,-1.4797;6.0243,-.3196,-.0182;5.766,-1.6259,-1.1852;-.6298,1.9983,-.2196;.473,1.7898,-1.5845;-.4626,3.2787,-1.4305;-.0883,3.7935,1.6049;1.4042,4.7352,1.47;.0822,4.9995,.322;1.7678,-2.9154,.5312;.5517,-.9018,-1.431;-.3073,-2.47,2.0553;-.2829,-3.7616,.8614;-1.8304,-3.0925,1.4124;-1.5771,-.32,-1.1401;-5.2054,.4731,.9981;-5.748,-.8683,-.0279;-5.8957,.6931,-1.9936;-6.9139,1.2579,-.6576;-5.3516,2.0367,-.9647; 0.4301115 0.1766717 0.1360248 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= 598 RedAO= T EigKep= 1.62D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 4.54D-07 NBFU= 597 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= 612 608 609 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -816.615228178773 -816.615228179 1 8.127701904330e+02 -4.827641255041e+03 1.733412629244e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414803940 LenY= 1414422634 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 4.2697 290.38 0.8911 0.000 74 75 0.69896 -816.458318599 2 Singlet-A 4.6757 265.17 0.0102 0.000 73 75 0.69267 3 Singlet-A 5.4572 227.19 0.0006 0.000 72 75 0.70132 4 Singlet-A 5.6621 218.97 0.0701 0.000 71 75 0.68733 5 Singlet-A 5.8626 211.48 0.0029 0.000 69 75 -0.11040 74 76 0.65882 74 78 -0.11200 74 80 0.11708 6 Singlet-A 5.8868 210.61 0.0119 0.000 65 75 0.11425 67 75 0.12332 68 75 0.24744 69 75 0.61197 74 76 0.11389 7 Singlet-A 5.9159 209.58 0.0271 0.000 70 75 0.67993 74 76 -0.10201 8 Singlet-A 6.0110 206.26 0.0184 0.000 68 75 0.63700 69 75 -0.28246 9 Singlet-A 6.0931 203.48 0.0047 0.000 65 75 0.11812 67 75 0.65941 69 75 -0.12088 10 Singlet-A 6.1707 200.92 0.0011 0.000 74 77 0.53582 74 78 -0.39086 74 79 -0.15114 PT28080.400S 2024-09-21T04:53:59.000 -19.16766 -19.11514 -10.30780 -10.22232 -10.20834 -10.17918 -10.17575 -10.17039 -10.16737 -10.16247 -10.16190 -10.16021 -10.15864 -10.15082 -10.14976 -10.14806 -10.14766 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0.20246 0.20353 0.20557 0.20810 0.21085 0.21324 0.21657 0.21821 0.22098 0.22344 0.22482 0.22813 0.23150 0.23266 0.23550 0.23782 0.24052 0.24090 0.24217 0.25012 0.25310 0.25493 0.25910 0.26035 0.26367 0.26508 0.26771 0.27020 0.27228 0.27641 0.27804 0.27999 0.28275 0.28648 0.29079 0.29223 0.29543 0.30146 0.30473 0.30494 0.30844 0.31212 0.31596 0.31995 0.32468 0.33073 0.33218 0.33863 0.34353 0.34760 0.35576 0.35712 0.36560 0.37280 0.38135 0.38422 0.38729 0.39613 0.39875 0.40430 0.41485 0.41735 0.42352 0.42743 0.43302 0.44026 0.45154 0.45279 0.45786 0.46507 0.47717 0.48426 0.48685 0.48852 0.49761 0.50390 0.51358 0.51552 0.52349 0.53135 0.53537 0.54060 0.54280 0.55338 0.55950 0.56875 0.57335 0.57736 0.58808 0.59072 0.59978 0.60799 0.61761 0.62178 0.62981 0.63056 0.63410 0.64008 0.64268 0.65172 0.65368 0.65723 0.66260 0.66652 0.66935 0.67218 0.67793 0.68408 0.68496 0.68926 0.69475 0.69874 0.70590 0.71173 0.71588 0.72143 0.72273 0.72430 0.72828 0.73097 0.73624 0.73965 0.74132 0.74244 0.75588 0.75899 0.76235 0.76707 0.77674 0.78195 0.78482 0.78934 0.79217 0.79731 0.80161 0.81092 0.81626 0.81745 0.82350 0.83801 0.84093 0.86126 0.86238 0.87341 0.89431 0.90549 0.91002 0.91913 0.93102 0.94192 0.95638 0.96097 0.97529 0.98718 0.99975 1.00391 1.01196 1.02525 1.02928 1.03622 1.04429 1.06041 1.07055 1.07932 1.09064 1.09576 1.10632 1.11341 1.11938 1.12089 1.13714 1.16234 1.16868 1.18548 1.18958 1.19187 1.19664 1.21153 1.22950 1.23627 1.25651 1.25797 1.26926 1.27201 1.28121 1.32003 1.32998 1.34461 1.35075 1.40147 1.41611 1.42935 1.44838 1.44915 1.46370 1.46476 1.46818 1.47687 1.48279 1.48881 1.49561 1.49974 1.50351 1.51380 1.53100 1.53363 1.53769 1.54020 1.54231 1.55208 1.56420 1.56782 1.57065 1.57565 1.58616 1.58663 1.59254 1.59294 1.60007 1.60643 1.61388 1.61705 1.62400 1.62740 1.63358 1.64152 1.64697 1.65096 1.65636 1.66032 1.66540 1.66730 1.67297 1.68150 1.68893 1.69652 1.70655 1.71157 1.72172 1.73050 1.73853 1.74294 1.74958 1.75573 1.76013 1.76611 1.77114 1.77902 1.78321 1.79147 1.79990 1.80365 1.81249 1.81555 1.82226 1.83360 1.83627 1.85330 1.86197 1.87334 1.88204 1.88443 1.90515 1.92324 1.93157 1.94849 1.95300 1.96432 1.97952 1.99525 2.00342 2.00586 2.01344 2.03389 2.04773 2.05885 2.07114 2.08238 2.08562 2.08653 2.10185 2.11011 2.11452 2.12334 2.13548 2.14160 2.14941 2.15808 2.17391 2.18307 2.19768 2.20663 2.22282 2.22759 2.24088 2.25186 2.25596 2.27722 2.27977 2.31188 2.31479 2.32623 2.34032 2.35131 2.36199 2.37473 2.37860 2.40471 2.41043 2.42337 2.44205 2.45037 2.45648 2.46500 2.46885 2.47425 2.47586 2.48963 2.50504 2.50929 2.51547 2.52024 2.52696 2.53096 2.54442 2.54808 2.55392 2.56196 2.56524 2.56982 2.57500 2.58762 2.59131 2.59455 2.59887 2.60801 2.61691 2.62343 2.63058 2.63269 2.64815 2.65536 2.66164 2.66853 2.66971 2.67751 2.68523 2.68642 2.70509 2.71878 2.73185 2.73474 2.74247 2.75927 2.76657 2.77674 2.78351 2.79725 2.80332 2.81570 2.81824 2.82700 2.82886 2.84487 2.84673 2.86276 2.87501 2.88463 2.88993 2.90686 2.91817 2.92078 2.94350 2.95584 2.96776 2.97489 2.97901 2.98862 3.00383 3.01369 3.02578 3.04327 3.05244 3.06193 3.07468 3.07817 3.09921 3.13637 3.14613 3.16494 3.17502 3.19748 3.21449 3.23662 3.28065 3.29099 3.32552 3.35521 3.36010 3.40095 3.44035 3.49363 3.53683 3.58493 3.61235 3.65703 3.68887 3.78937 3.79967 3.80648 3.80889 3.81534 3.81797 3.82249 3.82460 3.82596 3.83854 3.85318 3.86726 3.87338 3.87762 3.89227 3.95791 4.00915 4.02250 4.05202 4.07709 4.12200 4.14024 4.21757 4.25570 4.27574 4.30160 4.31495 4.34590 4.41146 4.43592 4.51736 4.99809 5.06472 5.23295 5.36753 5.65683 5.86185 23.69473 23.83732 23.84528 23.85199 23.85553 23.87464 23.91041 23.92856 23.94420 23.96441 23.98017 23.98155 23.98317 23.98828 24.00355 24.16600 24.24318 49.90401 50.01557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C 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 H -0.134058 -0.429380 0.260121 -0.422282 -0.006547 -0.479525 0.320169 -0.722493 -0.740448 -0.600947 -0.648357 -0.077167 0.191275 0.588059 -0.761253 -0.414795 -0.025125 0.017724 -0.556915 0.148725 0.151020 0.146365 0.111392 0.142822 0.142605 0.141087 0.130067 0.171388 0.166653 0.157057 0.153764 0.146265 0.150697 0.145796 0.142876 0.147355 0.143428 0.144655 0.169473 0.143376 0.192827 0.173926 0.172771 0.168591 0.177946 0.178311 0.156529 0.168841 0.155335 -0.00000 3.1504 0.5992 -1.7189 3.6385 -112.5183 -121.4744 -126.1476 -12.8957 6.6518 0.8074 7.5284 -1.4276 -6.1008 -12.8957 6.6518 0.8074 -102.1290 -19.0792 -4.3091 13.9388 30.5537 -25.3992 6.3118 3.7335 -0.8660 -16.0034 -6881.1670 -3091.1362 -648.7386 -190.0496 131.6360 -41.0502 -47.5638 17.3834 -9.0648 -1784.1603 -1430.2929 -642.1655 69.0808 27.0190 -23.6160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 ALCAMI 2024-09-21T00:00:00.000 0 Electronicspectrum Hydroprene CONF279 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.6152282 RMSD=1.910e-09 PG=C01 [X(C17H30O2)] 0 3.7144011769 -0.562017832 0.6189273232 0 3.192891805 -2.041256296 -1.0036977969 0 -4.2324659395 -0.453121796 -0.1221299003 0 -3.3998663897 0.5396984461 -0.9589847297 0 -2.6620382452 1.6271923985 -0.1675598975 0 -1.6745763724 2.4112366055 -1.0388208603 0 -0.7716238229 3.3935506531 -0.2715239167 0 -3.3827551265 -1.1970274108 0.944728966 0 -5.4397548855 0.2132423356 0.5468666997 0 0.2099788009 2.6613498046 0.6555081559 0 -0.004678932 4.2925352273 -1.2492270093 0 -2.1283603121 -1.7849994065 0.3797582432 0 -0.8936347893 -1.3703280708 0.7099246865 0 0.3551298797 -1.8107691662 0.0925351966 0 0.3047157426 -2.9232935306 -0.9176485034 0 1.4842373182 -1.1449056596 0.4559439751 0 2.8335632895 -1.3312748333 -0.0706043181 0 5.107656147 -0.6074308224 0.2003270625 0 5.877343125 0.3407619908 1.0917761011 0 -4.6099772197 -1.2119460437 -0.8191595402 0 -4.0583563506 1.010450498 -1.699303927 0 -2.6583540483 -0.0303841502 -1.530740837 0 -2.1204591856 1.1659235857 0.6601847338 0 -3.3798927726 2.3219253593 0.2833455646 0 -1.0297474924 1.7028419014 -1.577395319 0 -2.2341200981 2.9613850002 -1.8058619873 0 -1.4152705312 4.0340749095 0.3467665784 0 -4.0047272488 -1.9955995803 1.3674716917 0 -3.1386309025 -0.5134982876 1.7635519015 0 -5.1235876058 0.9670322816 1.2744857042 0 -6.0742347996 0.7081250057 -0.1950342065 0 -6.0517675362 -0.5234645551 1.0767770278 0 0.8524198724 1.9877669086 0.0767425566 0 -0.3031492528 2.0618763642 1.4116074551 0 0.8564121109 3.3723923566 1.1796180786 0 0.6427261381 3.6910625829 -1.8980233461 0 -0.6878933112 4.8580758611 -1.8907621063 0 0.6300601658 5.0087825424 -0.7178176878 0 -2.2613815931 -2.5450044091 -0.3865357844 0 -0.7960587336 -0.5893802049 1.4606062125 0 -0.10483546 -2.5477235016 -1.8617993476 0 -0.3598364706 -3.7193407387 -0.5747887699 0 1.286269095 -3.3421383349 -1.1172081402 0 1.4039096847 -0.3661404463 1.2056363444 0 5.1637296992 -0.3140840772 -0.8502279876 0 5.4650892991 -1.6351954059 0.2943993163 0 5.804945715 0.0390237192 2.1396233339 0 6.9316843857 0.3311799254 0.8033046926 0 5.5025089454 1.3624045948 0.9919200989 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C17H30O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check 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 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7144,-.562,.6189;3.1929,-2.0413,-1.0037;-4.2325,-.4531,-.1221;-3.3999,.5397,-.959;-2.662,1.6272,-.1676;-1.6746,2.4112,-1.0388;-.7716,3.3936,-.2715;-3.3828,-1.197,.9447;-5.4398,.2132,.5469;.21,2.6614,.6555;-.0047,4.2925,-1.2492;-2.1284,-1.785,.3798;-.8936,-1.3703,.7099;.3551,-1.8108,.0925;.3047,-2.9233,-.9176;1.4842,-1.1449,.4559;2.8336,-1.3313,-.0706;5.1077,-.6074,.2003;5.8773,.3408,1.0918;-4.61,-1.2119,-.8192;-4.0584,1.0105,-1.6993;-2.6584,-.0304,-1.5307;-2.1205,1.1659,.6602;-3.3799,2.3219,.2833;-1.0297,1.7028,-1.5774;-2.2341,2.9614,-1.8059;-1.4153,4.0341,.3468;-4.0047,-1.9956,1.3675;-3.1386,-.5135,1.7636;-5.1236,.967,1.2745;-6.0742,.7081,-.195;-6.0518,-.5235,1.0768;.8524,1.9878,.0767;-.3031,2.0619,1.4116;.8564,3.3724,1.1796;.6427,3.6911,-1.898;-.6879,4.8581,-1.8908;.6301,5.0088,-.7178;-2.2614,-2.545,-.3865;-.7961,-.5894,1.4606;-.1048,-2.5477,-1.8618;-.3598,-3.7193,-.5748;1.2863,-3.3421,-1.1172;1.4039,-.3661,1.2056;5.1637,-.3141,-.8502;5.4651,-1.6352,.2944;5.8049,.039,2.1396;6.9317,.3312,.8033;5.5025,1.3624,.9919; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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 Hydroprene CONF279 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 46 47 48 49 16 16 12 12 12 12 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 1 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 0 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 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1011 A 1011 1432 1125 74 74 1464.8782637591 49 49 49 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 -0.0492540443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256774 0.000000 7.982088 7.644297 0.000000 7.369965 7.080098 1.542479 0.000000 6.787502 6.959659 2.606917 1.534075 0.000000 6.374123 6.596831 3.948122 2.546695 1.532613 0.000000 6.046805 6.766874 5.176547 3.940144 2.589304 1.539158 0.000000 7.132953 6.910009 1.553574 2.576943 3.119749 4.457792 5.419473 0.000000 9.187208 9.055915 1.532692 2.556425 3.197713 4.639197 5.707501 2.525550 0.000000 4.761556 5.810786 5.480873 4.487647 3.161551 2.546538 1.535920 5.280006 6.158289 0.000000 6.394392 7.099413 6.454904 5.069055 3.916071 2.524304 1.533715 6.808828 7.028985 2.516915 0.000000 5.974173 5.504120 2.540285 2.968700 3.496773 4.452716 5.392799 1.496131 3.871205 5.031291 6.640786 0.000000 4.679278 4.481779 3.561092 3.565762 3.589200 4.238893 4.865457 2.506170 4.816793 4.180353 6.057767 1.343692 0.000000 3.622316 3.050860 4.789084 4.553064 4.581543 4.819233 5.337327 3.882615 6.154976 4.509751 6.259402 2.500177 1.461017 0.000000 4.422968 3.021085 5.226913 5.071287 5.483720 5.691177 6.440381 4.477263 6.706833 5.802761 7.230066 2.983092 2.548870 1.503570 0.000000 2.310834 2.419400 5.787351 5.356714 5.026419 4.985837 5.120127 4.891753 7.056522 4.018848 5.889842 3.669657 2.401999 1.360266 2.537852 0.000000 1.357603 1.226317 7.120574 6.568516 6.242080 5.938616 5.946572 6.300122 8.438874 4.832338 6.408745 5.002937 3.808248 2.529656 3.105974 1.460365 0.000000 1.455489 2.678032 9.346960 8.662439 8.093024 7.526388 7.127161 8.543351 10.584965 5.905875 7.228198 7.333403 6.071013 4.903687 5.448057 3.671973 2.401844 0.000000 2.391007 4.155875 10.213327 9.503253 8.727077 8.115282 7.442235 9.388069 11.330926 6.139583 7.462908 8.313671 6.994268 6.010192 6.763581 4.680905 3.662162 1.512008 0.000000 8.472649 7.848986 1.097351 2.133583 3.504248 4.668220 6.020254 2.148860 2.141430 6.356811 7.189788 2.814998 4.021739 5.083509 5.205057 6.226543 7.482036 9.789647 10.772486 0.000000 8.262119 7.897935 2.158665 1.096945 2.162479 2.842683 4.303526 3.510029 2.754829 5.146775 5.235165 3.982703 4.635510 5.536138 5.926359 6.325425 7.458880 9.499575 10.341989 2.453158 0.000000 6.746534 6.209546 2.154233 1.096239 2.146121 2.677931 4.107153 2.830859 3.480230 4.500272 5.080243 2.647560 3.151232 3.858223 4.186238 4.727593 5.829706 7.977499 8.937196 2.389826 1.752643 0.000000 6.085481 6.425434 2.773787 2.156560 1.091438 2.153192 2.765820 2.694048 3.455165 2.768982 4.230612 2.964228 2.817826 3.912987 5.009264 4.286663 5.595748 7.456669 8.051832 3.747055 3.057254 2.553554 0.000000 7.665426 7.993456 2.931242 2.172583 1.096031 2.159677 2.873905 3.580568 2.959564 3.625037 4.198113 4.294469 4.471709 5.573685 6.521583 5.975656 7.216522 8.979226 9.501315 3.900881 2.472080 3.056941 1.750577 0.000000 5.697400 5.672573 4.125940 2.711604 2.158178 1.098949 2.151842 4.506329 5.116597 2.727914 2.804456 4.147582 3.833371 4.129409 4.859752 4.308626 5.138234 6.794511 7.529119 4.678563 3.109138 2.378783 2.546507 3.060850 0.000000 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8.037438 6.736774 7.122888 7.544246 8.451504 2.616274 3.808226 3.101466 0.000000 7.419983 7.965435 6.625774 5.183762 4.159962 2.772430 2.184898 7.208784 7.077902 3.480700 1.094617 7.166635 6.752697 7.035258 7.904551 6.801542 7.349945 8.236068 8.509053 7.305904 5.118681 5.282932 4.710792 4.290182 3.189132 2.448563 2.492908 8.281929 6.943625 6.695849 7.007871 8.157108 3.805563 4.344238 3.744245 1.769893 0.000000 6.506448 7.506856 7.336989 6.022556 4.751405 3.487354 2.184690 7.574881 7.838322 2.751896 1.094669 7.414110 6.712164 6.873030 7.941260 6.322595 6.743192 7.241112 7.252518 8.134232 6.239489 6.071879 4.922582 4.929630 3.797773 3.684997 2.503352 8.653962 7.131326 7.308179 7.982263 8.858507 3.131662 3.753610 2.515804 1.769020 1.770738 0.000000 6.375984 5.512146 2.886357 3.337550 4.197106 5.033303 6.123646 2.201542 4.310594 5.856586 7.251820 1.087432 2.110171 2.759482 2.647648 4.086528 5.247039 7.642075 8.760816 2.734979 4.194489 2.791076 3.858299 5.038533 4.580313 5.686436 6.673674 2.533307 3.085362 4.825517 5.015713 4.538164 5.518732 5.318961 6.869429 7.043221 7.716486 8.095053 0.000000 4.588401 4.908408 3.785831 3.729484 3.323552 4.002828 4.343341 2.706725 4.800316 3.496790 5.639377 2.091116 1.087623 2.165328 3.509266 2.552980 4.008637 6.036761 6.747999 4.486747 4.815296 3.567741 2.340043 4.066674 3.812918 5.034458 4.795873 3.504523 2.363298 4.602670 5.681884 5.270118 3.357715 2.697132 4.301774 5.627849 6.396729 6.174040 3.063261 0.000000 4.968259 3.444975 4.944809 4.604832 5.180700 5.266181 6.186463 4.521696 6.471937 5.793996 6.868363 3.114640 2.936363 2.138713 1.095539 3.140857 3.649975 5.931877 7.270036 4.813284 5.321403 3.600980 4.920805 6.248290 4.359318 5.906544 7.065060 5.093347 5.146373 6.883144 7.000885 6.935334 5.024436 5.657113 6.724730 6.283519 7.428772 7.677861 2.612872 3.918071 0.000000 5.290847 3.952443 5.086290 5.246790 5.835356 6.287117 7.131253 4.220075 6.521418 6.523154 8.048053 2.789357 2.730071 2.144561 1.092188 3.330275 4.019311 6.338633 7.626551 4.940692 6.108560 4.450329 5.337674 6.808379 5.554644 7.047026 7.879001 4.475365 4.844271 6.933631 7.238855 6.733452 5.870702 6.113220 7.406071 7.594087 8.683979 8.785243 2.242851 3.758959 1.759008 0.000000 4.079101 2.310928 6.308172 6.087163 6.417570 6.471018 7.093632 5.536504 7.787764 6.351598 7.744173 4.040456 3.460987 2.162311 1.085680 2.709581 2.744644 4.880320 6.286599 6.276326 6.917289 5.167086 5.923474 7.471026 5.570236 7.252709 7.990623 5.998453 5.989969 8.085506 8.451749 8.161205 5.479200 6.174507 7.109508 7.105613 8.469901 8.386179 3.708791 4.308003 1.766545 1.773743 0.000000 2.391854 3.299641 5.791309 5.346250 4.731910 4.714710 4.588052 4.865245 6.899667 3.300577 5.451031 3.895147 2.555941 2.103779 3.500800 1.083959 2.145736 3.845336 4.530373 6.401720 6.337983 4.909428 3.881483 5.564269 4.236584 5.777267 5.295973 5.651078 4.579046 6.662605 7.683656 7.458450 2.668225 2.975187 3.778499 5.164591 6.423065 5.760930 4.551573 2.225917 4.055216 4.186247 3.777037 0.000000 2.078567 2.625048 9.425389 8.606739 8.091800 7.363788 7.022099 8.777463 10.708120 5.971607 6.934882 7.539963 6.343610 5.123622 5.515663 3.991868 2.659354 1.092182 2.170126 9.814911 9.355330 7.856754 7.584931 9.012603 6.554077 8.146786 7.976373 9.581560 8.706366 10.582276 11.303364 11.381765 4.974453 6.375567 6.021907 6.130134 7.878797 6.993182 7.766872 6.398033 5.811213 6.494723 4.926976 4.285503 0.000000 2.078927 2.648174 9.778209 9.213500 8.769651 8.314200 8.031510 8.882526 11.063277 6.797565 8.212134 7.595407 6.377789 5.116958 5.455063 4.014183 2.674046 1.092203 2.170293 10.145251 10.083170 8.479203 8.094480 9.689821 7.538502 9.209640 8.915308 9.537232 8.800035 10.947705 11.785020 11.596812 5.869408 6.941835 6.862904 7.512052 9.208512 8.279163 7.809595 6.454126 6.042016 6.247312 4.729570 4.351325 1.773788 0.000000 2.654081 4.585941 10.300843 9.725256 8.918250 8.466000 7.766450 9.347162 11.358280 6.354750 7.957915 8.328357 6.992946 6.108420 6.955197 4.785915 3.948663 2.159858 1.092827 10.899080 10.628535 9.225174 8.140681 9.644618 7.955976 9.419853 8.444305 10.048164 8.968516 11.001932 12.124902 11.917537 5.707941 6.475397 6.043256 7.502566 9.034613 7.722882 8.838796 6.665524 7.591321 7.713487 6.515953 4.517257 3.078158 2.514630 0.000000 3.344056 4.782497 11.229862 10.482847 9.729427 9.043660 8.359087 10.427995 12.374659 7.115677 8.247324 9.313539 8.008712 6.953000 7.580896 5.654571 4.508001 2.138142 1.093135 11.756852 11.291831 9.876605 9.091677 10.514849 8.422208 9.886238 9.142840 11.195414 10.151197 12.081221 13.049625 13.014424 6.342683 7.463790 6.804375 7.624761 9.263301 7.994013 9.705700 7.810089 8.056269 8.454119 7.003738 5.586092 2.505234 2.505298 1.772186 0.000000 2.653272 4.571841 9.965289 9.150692 8.250717 7.532231 6.714655 9.246666 11.011439 5.459973 6.628539 8.277141 6.961178 6.113382 7.002194 4.766590 3.938037 2.159347 1.092806 10.591018 9.938647 8.654673 7.632712 8.962132 7.027635 8.380916 7.443770 10.089835 8.876020 10.637203 11.655811 11.707477 4.780372 5.862684 5.065718 6.114892 7.671418 6.321395 8.800340 6.610680 7.407775 7.914910 6.660167 4.453320 2.513741 3.077912 1.777647 1.772440 0.000000 C17H30O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;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/rA:49nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8668,-.1086,-.4819;-3.5181,-1.5231,1.2416;4.0249,-1.1821,.0492;3.386,-.011,.8234;2.7945,1.1147,-.0348;1.972,2.1069,.7945;1.2023,3.1565,-.027;3.0321,-1.8637,-.9324;5.2943,-.7647,-.7015;.0863,2.5176,-.8669;.6191,4.2357,.8936;1.7244,-2.2045,-.2905;.5563,-1.629,-.6222;-.7213,-1.8214,.0598;-.8044,-2.848,1.1551;-1.7478,-1.0175,-.328;-3.0892,-.9509,.2454;-5.234,.0954,-.0263;-5.882,1.0813,-.9721;4.3073,-1.9352,.7957;4.1359,.4065,1.5065;2.5876,-.4135,1.4578;2.1583,.6817,-.8087;3.5931,1.6528,-.5582;1.2467,1.5506,1.4046;2.6374,2.62,1.5003;1.913,3.6401,-.711;3.5082,-2.7792,-1.3045;2.8653,-1.2148,-1.7975;5.0705,-.0285,-1.4797;6.0243,-.3196,-.0182;5.766,-1.6259,-1.1852;-.6298,1.9983,-.2196;.473,1.7898,-1.5845;-.4626,3.2787,-1.4305;-.0883,3.7935,1.6049;1.4042,4.7352,1.47;.0822,4.9995,.322;1.7678,-2.9154,.5312;.5517,-.9018,-1.431;-.3073,-2.47,2.0553;-.2829,-3.7616,.8614;-1.8304,-3.0925,1.4124;-1.5771,-.32,-1.1401;-5.2054,.4731,.9981;-5.748,-.8683,-.0279;-5.8957,.6931,-1.9936;-6.9139,1.2579,-.6576;-5.3516,2.0367,-.9647; 0.4301115 0.1766717 0.1360248 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= 1011 RedAO= T EigKep= 1.09D-06 NBF= 1011 NBsUse= 1010 1.00D-06 EigRej= 2.93D-07 NBFU= 1010 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= 1107 1107 1107 1107 1107 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -816.622698041457 -816.666594862747 -0.043896821290 -816.666635593054 -0.000040730306 -816.666750425681 -0.000114832628 -816.666757286201 -0.000006860520 -816.666759783113 -0.000002496912 -816.666759884676 -0.000000101562 -816.666759900697 -0.000000016022 -816.666759901548 -0.000000000850 -816.666759901629 -0.000000000081 -816.666759901512 0.000000000117 -816.666759902 11 8.126015784465e+02 -4.827711962348e+03 1.733600416814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413026456 LenY= 1411759706 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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0.52239 0.52622 0.53319 0.53485 0.53822 0.54524 0.54891 0.55186 0.55459 0.55752 0.56262 0.56770 0.56842 0.57282 0.57596 0.58002 0.58287 0.59166 0.59413 0.59681 0.60035 0.60358 0.60563 0.60988 0.61272 0.61435 0.61546 0.61805 0.62492 0.62884 0.63041 0.63663 0.63942 0.64553 0.64845 0.65219 0.65360 0.65845 0.66090 0.66275 0.66416 0.67268 0.67569 0.67972 0.68253 0.68325 0.68791 0.69173 0.69348 0.69721 0.69913 0.70631 0.70970 0.71287 0.72050 0.72310 0.72821 0.73076 0.73438 0.74073 0.74454 0.75110 0.75379 0.75534 0.75790 0.76497 0.76914 0.77680 0.77975 0.78178 0.78390 0.78724 0.79912 0.79976 0.80521 0.81187 0.81520 0.82096 0.82889 0.83040 0.83749 0.84110 0.84969 0.85697 0.86137 0.86671 0.87141 0.87687 0.87849 0.88457 0.88773 0.90049 0.90600 0.91662 0.91737 0.92685 0.92921 0.93672 0.94588 0.94964 0.95487 0.95911 0.96991 0.97055 0.98485 0.99348 1.00058 1.00525 1.00861 1.01346 1.01795 1.02624 1.02825 1.03597 1.04003 1.04348 1.04859 1.05137 1.05718 1.06226 1.07019 1.07490 1.08223 1.08549 1.08921 1.09464 1.09768 1.09946 1.10452 1.10813 1.11420 1.11973 1.12374 1.12923 1.13152 1.13256 1.13517 1.13722 1.14215 1.14570 1.14930 1.15082 1.15944 1.16839 1.17190 1.17441 1.17845 1.17953 1.19478 1.19757 1.20603 1.20877 1.21314 1.21582 1.22158 1.22290 1.22671 1.22914 1.23242 1.23483 1.24406 1.24595 1.24790 1.25337 1.25538 1.26160 1.26174 1.27438 1.27823 1.28368 1.28927 1.29436 1.29892 1.30503 1.31084 1.31395 1.31890 1.32465 1.32868 1.33370 1.34099 1.34836 1.35023 1.35385 1.35668 1.36045 1.37194 1.37353 1.37682 1.38005 1.38647 1.39354 1.39507 1.40512 1.40887 1.41285 1.41620 1.42035 1.42579 1.42791 1.43613 1.43956 1.44535 1.45229 1.45479 1.45583 1.46148 1.46238 1.47084 1.47696 1.48218 1.48640 1.49244 1.49549 1.50212 1.50577 1.50899 1.51440 1.51881 1.52516 1.52625 1.53488 1.54137 1.54932 1.55546 1.56095 1.56899 1.57026 1.58138 1.58615 1.59082 1.59556 1.59951 1.60385 1.60827 1.61147 1.61962 1.63008 1.63520 1.64332 1.64667 1.65270 1.66023 1.66495 1.66625 1.67486 1.68573 1.69309 1.70118 1.70517 1.71093 1.72360 1.72580 1.74242 1.74576 1.75538 1.76214 1.76741 1.77661 1.78231 1.78716 1.78916 1.79861 1.82173 1.82578 1.84344 1.84906 1.86992 1.87263 1.88147 1.88871 1.89186 1.91260 1.92096 1.93068 1.93350 1.94713 1.95805 1.96254 1.96984 1.97246 1.97913 1.99223 1.99449 2.00565 2.01290 2.02454 2.03321 2.04546 2.05230 2.06413 2.06657 2.07153 2.07759 2.08804 2.09276 2.10397 2.10932 2.11876 2.12621 2.13336 2.13697 2.14980 2.15781 2.16103 2.16824 2.17289 2.18014 2.18493 2.20415 2.21759 2.22375 2.22679 2.23224 2.24744 2.25370 2.26095 2.27389 2.28822 2.29118 2.30712 2.31144 2.33280 2.33924 2.35816 2.36049 2.38008 2.38796 2.40899 2.42115 2.43020 2.44454 2.45350 2.46809 2.47349 2.49163 2.52881 2.53909 2.54362 2.58339 2.59915 2.62248 2.64562 2.69435 2.71261 2.72229 2.74468 2.75404 2.76819 2.77186 2.77986 2.78298 2.80311 2.80729 2.81832 2.81993 2.82666 2.83011 2.83906 2.84590 2.84809 2.85950 2.86922 2.87530 2.87756 2.89130 2.89373 2.90323 2.90562 2.91244 2.92080 2.92208 2.93395 2.94123 2.95406 2.95684 2.96449 2.96993 2.97307 2.97810 2.99440 2.99972 3.01320 3.01732 3.02126 3.03052 3.03821 3.04574 3.05624 3.06405 3.06816 3.07769 3.08821 3.09406 3.09559 3.10047 3.10731 3.11341 3.12699 3.12819 3.13139 3.14512 3.14687 3.16255 3.16770 3.17383 3.18079 3.18650 3.18926 3.19852 3.19944 3.21119 3.21541 3.21702 3.22505 3.23004 3.24329 3.24699 3.25312 3.26355 3.26603 3.27017 3.27840 3.28687 3.29747 3.29949 3.30461 3.30708 3.31089 3.31664 3.32173 3.33018 3.33681 3.33992 3.34731 3.36082 3.36713 3.37197 3.38231 3.38879 3.39819 3.40044 3.40954 3.41481 3.41828 3.43482 3.44391 3.44561 3.45405 3.46070 3.46591 3.47988 3.50274 3.52101 3.52793 3.53728 3.54194 3.54446 3.55148 3.55780 3.56531 3.57862 3.58068 3.60084 3.61229 3.63133 3.63614 3.64250 3.65464 3.66717 3.67725 3.69069 3.70961 3.71345 3.71981 3.72527 3.74027 3.75433 3.75706 3.77731 3.78948 3.79494 3.80566 3.81734 3.81905 3.82232 3.84491 3.84969 3.86380 3.86894 3.88951 3.89110 3.89397 3.90010 3.90892 3.93469 3.94520 3.94691 3.95749 3.96089 3.96845 3.97549 3.98004 3.99800 4.00509 4.01309 4.02661 4.04652 4.06002 4.07022 4.09184 4.11898 4.13253 4.13906 4.14905 4.16986 4.18635 4.20080 4.21302 4.23296 4.24763 4.25065 4.27332 4.28699 4.29323 4.29800 4.30392 4.30942 4.31708 4.32004 4.32338 4.33485 4.33597 4.34846 4.35195 4.35901 4.36016 4.36271 4.36852 4.37560 4.37803 4.38601 4.39553 4.39951 4.40285 4.41080 4.41314 4.43116 4.43460 4.44810 4.45500 4.47195 4.47729 4.49031 4.49252 4.49848 4.51035 4.52581 4.52822 4.53613 4.53828 4.55550 4.55773 4.57248 4.57859 4.58622 4.58947 4.60334 4.60574 4.61150 4.61753 4.62132 4.62428 4.62994 4.63761 4.64822 4.64960 4.65473 4.66375 4.66825 4.68147 4.69615 4.70555 4.70760 4.72332 4.73625 4.74395 4.75625 4.76171 4.76964 4.77666 4.78361 4.81108 4.81721 4.82202 4.82590 4.83505 4.84649 4.89589 4.91601 4.91849 4.94798 4.94925 4.95710 4.98145 5.01394 5.07875 5.12127 5.14076 5.16833 5.20515 5.21390 5.24687 5.27406 5.32959 5.35396 5.36967 5.40294 5.41409 5.45886 5.48879 5.49290 5.50059 5.51482 5.54160 5.55153 5.56193 5.58097 5.61188 5.61752 5.63508 5.66029 5.68606 5.70306 5.71867 5.74600 5.75815 5.78712 5.79260 5.79724 5.81179 5.81337 5.81983 5.83075 5.83662 5.84365 5.85134 5.85694 5.86932 5.88521 5.89363 5.90764 5.94078 5.95584 5.97394 6.03724 6.10034 6.19348 6.31261 6.35710 6.55025 6.97936 7.04879 7.12375 7.15964 7.18074 7.18679 7.19769 7.20587 7.21405 7.22640 7.22923 7.23143 7.26015 7.27442 7.28451 7.30921 7.32100 7.32451 7.33658 7.34284 7.35333 7.36247 7.37852 7.39446 7.41629 7.42824 7.43316 7.44291 7.46817 7.49985 7.51814 7.51931 7.53491 7.54634 7.58734 7.59880 7.64168 7.65169 7.67126 7.68992 7.70090 7.74900 7.76090 7.77421 7.77936 7.79276 7.80027 7.81286 7.84132 7.84763 7.89064 7.90293 7.92770 7.93641 7.97951 7.99495 7.99990 8.01020 8.03069 8.04919 8.08711 8.09606 8.10860 8.11706 8.15332 8.17908 8.20572 8.22782 8.24451 8.29396 8.29898 8.30751 8.31916 8.35590 8.36859 8.41200 8.42567 8.44574 8.48269 8.53765 8.58146 8.67405 8.69359 8.71081 8.75390 8.81762 8.87311 14.38900 14.42097 14.45328 14.49217 14.51701 14.66994 14.77874 14.95287 15.06113 15.21788 24.23698 24.25792 24.28133 24.34039 24.39194 24.41905 24.44483 24.48442 24.51489 24.52210 24.54158 24.54908 24.55525 24.64276 25.07989 25.62459 25.73878 50.22017 50.46019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O C C C C 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 H -0.573313 -0.825489 -0.197444 -0.141748 -0.389613 -0.473136 0.189330 -0.244108 -0.506068 -0.687338 -0.470749 -0.146295 -0.102973 0.666561 -0.646933 -0.424827 0.521549 0.242683 -0.545664 0.121994 0.147032 0.171188 0.179132 0.141643 0.173284 0.135498 0.119282 0.152776 0.160484 0.174231 0.148499 0.147347 0.200640 0.169700 0.152138 0.155904 0.149687 0.144423 0.152575 0.148074 0.184680 0.175048 0.174103 0.165700 0.166784 0.166251 0.158966 0.159903 0.158613 -0.00000 3.1666 0.6226 -1.7909 3.6909 -112.6590 -121.3177 -125.8902 -12.8981 6.8909 0.8200 7.2966 -1.3621 -5.9346 -12.8981 6.8909 0.8200 -100.2046 -19.4590 -4.4270 13.9476 30.6926 -26.1797 5.8135 3.4824 -1.3542 -16.1173 -6896.0128 -3090.3440 -648.2304 -189.8741 137.5352 -39.7729 -48.0996 17.2211 -9.0103 -1780.9271 -1427.1773 -641.7373 67.7695 26.4970 -23.0314 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON27 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Hydroprene CONF279 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.6667599 RMSD=3.174e-09 Dipole=-1.2097399,0.4891637,0.6370679 Quadrupole=7.9631424,-4.0022774,-3.960865,8.5668154,4.5962895,-1.208925 PG=C01 [X(C17H30O2)] 0 3.7144011769 -0.562017832 0.6189273232 0 3.192891805 -2.041256296 -1.0036977969 0 -4.2324659395 -0.453121796 -0.1221299003 0 -3.3998663897 0.5396984461 -0.9589847297 0 -2.6620382452 1.6271923985 -0.1675598975 0 -1.6745763724 2.4112366055 -1.0388208603 0 -0.7716238229 3.3935506531 -0.2715239167 0 -3.3827551265 -1.1970274108 0.944728966 0 -5.4397548855 0.2132423356 0.5468666997 0 0.2099788009 2.6613498046 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