Gaussian 16 GINC-HAMILTON20 ALCAMI Optimization Kinoprene CONF139 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 76 76 608 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H28O2)] C1[X(C18H28O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 248.19139999999987 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8014,-.3602,.4594;3.3414,-2.3424,-.4642;-4.2725,-.5356,.0893;-3.6769,.4453,-.9254;-3.0732,1.716,-.3377;-2.4446,2.6004,-1.4085;-1.8252,3.8995,-.8904;-3.2444,-1.0124,1.1277;-5.4938,.0349,.8007;-.6644,3.64,.0643;-1.367,4.7688,-2.0561;-2.0112,-1.5829,.5181;-.7835,-1.0904,.7192;.4499,-1.629,.156;.3425,-2.8245,-.7341;1.593,-.985,.4838;2.9535,-1.3382,.0916;5.1844,-.5544,.1819;5.7869,-1.5366,1.0739;6.3039,-2.328,1.8148;-4.5982,-1.4164,-.4756;-2.9049,-.0708,-1.5064;-4.4569,.7163,-1.6447;-3.8392,2.2875,.1965;-2.319,1.4503,.4071;-3.2073,2.8464,-2.1555;-1.6732,2.0309,-1.9413;-2.6004,4.4486,-.3425;-3.7211,-1.7847,1.7413;-2.9839,-.1952,1.8053;-6.2504,.3634,.0859;-5.9559,-.7117,1.4492;-5.2356,.892,1.4256;-.2036,4.5754,.3875;.1121,3.0409,-.4188;-.9772,3.1085,.9639;-.952,5.7171,-1.7098;-.5918,4.2649,-2.6389;-2.1915,4.9978,-2.7338;-2.1533,-2.446,-.1265;-.6732,-.2224,1.3635;1.2905,-3.1366,-1.1536;-.3413,-2.6145,-1.5581;-.0806,-3.6672,-.1844;1.5132,-.1056,1.1122;5.6504,.4185,.3355;5.3455,-.8358,-.8608;6.7505,-3.0304,2.4828; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488819/Gau-2714226.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488819/" 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 Kinoprene CONF139 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 16 16 12 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 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 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 0 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 -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 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 20 17 18 17 4 8 9 21 5 22 23 6 24 25 7 26 27 10 11 28 12 29 30 31 32 33 34 35 36 37 38 39 13 40 14 41 15 16 42 43 44 17 45 19 46 47 20 48 1.3456 1.4238 1.2115 1.5318 1.5371 1.5242 1.0959 1.5247 1.0954 1.0951 1.5244 1.0948 1.0928 1.5296 1.0956 1.097 1.5252 1.5246 1.0967 1.4892 1.0955 1.0931 1.0914 1.0916 1.0917 1.0917 1.0933 1.0907 1.0916 1.093 1.0916 1.338 1.0865 1.459 1.0867 1.4944 1.3523 1.0827 1.0911 1.0914 1.4594 1.0838 1.4572 1.0896 1.0919 1.2011 1.0672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 4 8 8 9 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 7 7 26 6 6 6 10 10 11 3 3 3 12 12 29 3 3 3 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 8 8 13 12 12 14 13 13 15 14 14 14 42 42 43 14 14 17 1 1 2 1 1 1 19 19 46 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 18 8 9 21 9 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 10 11 28 11 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 40 14 41 41 15 16 16 42 43 44 43 44 44 17 45 45 2 16 16 19 46 47 46 47 47 117.3646 112.7085 112.3972 106.7833 109.6819 107.3167 107.658 115.6144 108.8857 108.458 108.5456 109.2053 105.6765 112.0893 110.2499 109.4695 109.1703 109.5819 106.1005 114.9485 108.7918 109.2664 108.7959 108.7065 105.9534 112.0696 110.3044 107.9507 110.299 108.0833 107.993 113.3409 107.8157 110.2569 108.6384 110.0498 106.4685 111.2537 111.127 111.8073 107.5453 107.6115 107.2816 111.1465 110.9232 112.3951 107.4894 107.1268 107.5245 111.5377 110.9766 111.5535 107.4589 107.5707 107.5367 123.8692 116.0282 120.1018 125.5814 118.4421 115.9724 117.6751 116.4404 125.8821 113.4832 109.9275 110.2144 108.1586 108.1799 106.6211 127.4195 117.6945 114.8855 121.7394 109.7603 128.4935 111.977 105.4341 111.3825 109.7966 110.474 107.5568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 18 19 18 19 19 20 19 20 20 48 20 48 29 44 29 44 -1 -1 -2 -2 181.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4589 180.8858 180.7464 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 18 18 17 17 17 8 8 8 9 9 9 21 21 21 4 4 4 9 9 9 21 21 21 4 4 4 8 8 8 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 3 3 29 29 30 30 8 8 40 40 12 12 41 41 13 13 13 16 16 16 13 13 15 15 14 14 45 45 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 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 2 16 19 46 47 5 22 23 5 22 23 5 22 23 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 10 11 28 10 11 28 10 11 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 13 40 13 40 13 40 14 41 14 41 15 16 15 16 42 43 44 42 43 44 17 45 17 45 1 2 1 2 -0.6053 178.5251 -73.4915 167.148 50.7778 -58.5839 63.8825 178.4177 65.9819 -171.5517 -57.0165 -176.18 -53.7137 60.8216 -53.756 -174.0401 70.1109 -179.7969 59.919 -55.93 63.5251 -56.759 -172.608 54.9317 174.7375 -65.419 -178.8503 -59.0445 60.799 -62.3873 57.4185 177.262 177.2003 -60.9658 55.3897 54.5535 176.3874 -67.257 -60.1968 61.6372 177.9927 179.6626 57.4093 -57.8359 57.213 -65.0402 179.7146 -58.5912 179.1555 63.9103 62.879 -173.8113 -56.0306 -174.8699 -51.5602 66.2205 -59.9231 63.3866 -178.8328 177.3025 57.7737 -62.6383 53.9897 -65.539 174.049 -63.8661 176.6051 56.1932 178.0711 -62.1435 57.7508 -57.5949 62.1904 -177.9153 60.3165 -179.8982 -60.0039 119.9243 -59.7468 -120.26 60.0689 -4.0556 176.2732 179.1573 -0.0686 -1.1843 179.5898 0.6588 -179.8779 179.9016 -0.635 177.0878 55.8266 -61.4135 -2.3191 -123.5803 119.1796 178.0261 -1.7081 -2.5605 177.7053 171.6621 -9.2828 -8.5974 170.4577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 628 A 608 A 944 628 1490.0553801237 48 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= 608 RedAO= T EigKep= 1.44D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 5.36D-07 NBFU= 607 Berny optimization. local minimum Step number 65 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00155 0.00224 0.00266 0.00331 0.00406 0.00433 0.00440 0.00508 0.00557 0.00890 0.01060 0.01268 0.01625 0.01844 0.01895 0.02260 0.02302 0.02410 0.02882 0.03365 0.03398 0.03554 0.03587 0.03773 0.04003 0.04278 0.04409 0.04739 0.04821 0.04858 0.04910 0.04981 0.05067 0.05331 0.05449 0.05492 0.05523 0.05559 0.05604 0.05621 0.05711 0.06256 0.06833 0.06987 0.07304 0.07936 0.08359 0.08729 0.08879 0.09281 0.10490 0.10672 0.12060 0.12374 0.12605 0.12913 0.13395 0.14031 0.15440 0.15528 0.15848 0.15907 0.15941 0.15973 0.15999 0.16011 0.16020 0.16060 0.16077 0.16164 0.16190 0.16249 0.16429 0.16689 0.17218 0.17792 0.18514 0.19401 0.20340 0.21782 0.22055 0.22762 0.22987 0.23215 0.24009 0.24865 0.25319 0.28395 0.28582 0.29586 0.29598 0.29838 0.30078 0.30352 0.31007 0.31554 0.32312 0.32977 0.33664 0.33901 0.34032 0.34066 0.34171 0.34195 0.34210 0.34278 0.34350 0.34388 0.34472 0.34522 0.34538 0.34607 0.34622 0.34628 0.34635 0.34655 0.34680 0.34712 0.34786 0.34915 0.35082 0.35233 0.35299 0.35694 0.35873 0.36177 0.36712 0.38061 0.38864 0.39552 0.42010 0.44575 0.47236 0.59103 0.62932 0.73891 1.03937 -3.32510804e-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 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 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 2.59371 2.73650 2.30936 2.91465 2.93603 2.89616 2.07362 2.89891 2.07172 2.07289 2.89651 2.07107 2.06255 2.90871 2.07356 2.07667 2.90262 2.89820 2.07598 2.82663 2.07303 2.06779 2.06825 2.06842 2.06803 2.06846 2.07133 2.06502 2.06860 2.07170 2.06851 2.53971 2.05501 2.75925 2.05473 2.83952 2.57260 2.05063 2.06979 2.06490 2.75240 2.04802 2.75768 2.05995 2.06308 2.27301 2.01567 2.03826 1.96612 1.96337 1.86093 1.91675 1.86830 1.88317 2.02190 1.88898 1.89489 1.88857 1.91033 1.85172 1.96032 1.92489 1.90761 1.90860 1.90446 1.85487 2.00446 1.90263 1.90418 1.90540 1.88709 1.85421 1.95041 1.92835 1.88528 1.92287 1.88897 1.88599 1.96886 1.87855 1.91510 1.91095 1.91945 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-0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00008 -0.00008 -0.00008 0.00003 0.00006 0.00003 0.00006 0.00004 0.00008 0.00002 0.00004 -0.00002 0.00001 0.00018 0.00025 0.00016 0.00023 -0.00019 -0.00024 -0.00025 -0.00026 -0.00032 -0.00032 0.00005 -0.00004 0.00012 0.00004 -0.00005 -0.00004 0.00003 0.00004 2.59374 2.73651 2.30938 2.91465 2.93605 2.89615 2.07362 2.89892 2.07172 2.07289 2.89652 2.07107 2.06256 2.90872 2.07356 2.07667 2.90262 2.89820 2.07598 2.82663 2.07302 2.06780 2.06825 2.06842 2.06803 2.06846 2.07133 2.06502 2.06860 2.07170 2.06851 2.53971 2.05502 2.75923 2.05474 2.83952 2.57260 2.05064 2.06978 2.06491 2.75240 2.04802 2.75767 2.05995 2.06308 2.27300 2.01567 2.03826 1.96612 1.96336 1.86093 1.91675 1.86830 1.88318 2.02188 1.88898 1.89490 1.88856 1.91035 1.85172 1.96033 1.92488 1.90760 1.90860 1.90445 1.85488 2.00446 1.90264 1.90417 1.90540 1.88709 1.85421 1.95041 1.92836 1.88528 1.92287 1.88897 1.88599 1.96884 1.87855 1.91510 1.91096 1.91946 1.86779 1.93607 1.93818 1.94118 1.88440 1.88247 1.87909 1.93606 1.92704 1.95911 1.88186 1.87831 1.87854 1.94340 1.92924 1.94371 1.87956 1.88441 1.88095 2.16092 2.02461 2.09579 2.19880 2.06523 2.01759 2.06803 2.03563 2.17915 1.96272 1.91345 1.92325 1.89171 1.90369 1.86625 2.22226 2.06660 1.99423 2.11574 1.91311 2.25426 1.96002 1.82640 1.91776 1.92565 1.93181 1.89874 3.15462 3.13701 3.15633 3.13634 0.00402 -3.12562 -1.34361 2.85056 0.81468 -1.00372 1.11986 3.12254 1.17414 -2.98546 -0.98278 -3.04810 -0.92451 1.07817 -0.85751 -2.96749 1.28908 -3.06066 1.11255 -0.91407 1.18249 -0.92749 -2.95410 0.97734 3.07298 -1.11786 -3.10114 -1.00549 1.08685 -1.07045 1.02519 3.11754 2.96401 -1.18541 0.84773 0.84020 2.97397 -1.27608 -1.17035 0.96342 2.99656 -2.99178 1.14739 -0.87050 1.14843 -0.99559 -3.01347 -0.87370 -3.01772 1.24759 1.17225 -2.96327 -0.90371 -2.96840 -0.82073 1.23882 -0.95831 1.18936 -3.03427 3.12755 1.04243 -1.05362 0.97676 -1.10836 3.07878 -1.08186 3.11620 1.02015 3.12771 -1.06703 1.02338 -0.99187 1.09658 -3.09620 1.06859 -3.12615 -1.03574 1.99833 -1.07774 -2.19346 1.01366 -0.14583 3.06128 -3.03620 0.04248 0.03733 3.11602 -0.08556 3.02812 3.11744 -0.05207 -2.96077 1.21665 -0.83283 0.21123 -1.89454 2.33917 -3.08931 0.03614 0.02239 -3.13535 -3.08108 0.07369 0.07609 -3.05232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001074 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.291930e-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 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 20 17 18 17 4 8 9 21 5 22 23 6 24 25 7 26 27 10 11 28 12 29 30 31 32 33 34 35 36 37 38 39 13 40 14 41 15 16 42 43 44 17 45 19 46 47 20 48 1.3725 1.4481 1.2221 1.5424 1.5537 1.5326 1.0973 1.534 1.0963 1.0969 1.5328 1.096 1.0915 1.5392 1.0973 1.0989 1.536 1.5337 1.0986 1.4958 1.097 1.0942 1.0945 1.0946 1.0944 1.0946 1.0961 1.0928 1.0947 1.0963 1.0946 1.344 1.0875 1.4601 1.0873 1.5026 1.3614 1.0851 1.0953 1.0927 1.4565 1.0838 1.4593 1.0901 1.0917 1.2028 1.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 4 8 8 9 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 7 7 26 6 6 6 10 10 11 3 3 3 12 12 29 3 3 3 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 8 8 13 12 12 14 13 13 15 14 14 14 42 42 43 14 14 17 1 1 2 1 1 1 19 19 46 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 18 8 9 21 9 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 10 11 28 11 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 40 14 41 41 15 16 16 42 43 44 43 44 44 17 45 45 2 16 16 19 46 47 46 47 47 116.7835 112.6502 112.4929 106.6235 109.8214 107.0456 107.8979 115.8464 108.2305 108.5691 108.207 109.4539 106.0957 112.3181 110.2881 109.2979 109.3545 109.1175 106.2764 114.8471 109.0127 109.1014 109.1713 108.1225 106.2385 111.7502 110.4865 108.0186 110.1726 108.23 108.0592 112.8075 107.6329 109.7271 109.4892 109.9765 107.0163 110.9284 111.0494 111.2222 107.9684 107.8574 107.6637 110.9282 110.4112 112.2482 107.8227 107.6195 107.6327 111.3485 110.5371 111.3662 107.691 107.9689 107.7709 123.8117 116.0016 120.0807 125.9818 118.3293 115.5993 118.4887 116.6325 124.8572 112.456 109.6302 110.196 108.3857 109.0744 106.9287 127.3266 118.4074 114.2604 121.2227 109.6138 129.1592 112.2998 104.6457 109.8798 110.3322 110.6848 108.7891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 18 19 18 19 20 19 20 48 20 29 44 29 -1 -1 -2 180.7465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7375 180.8448 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 18 18 17 17 17 8 8 8 9 9 9 21 21 21 4 4 4 9 9 9 21 21 21 4 4 4 8 8 8 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 3 3 29 29 30 30 8 8 40 40 12 12 41 41 13 13 13 16 16 16 13 13 15 15 14 14 45 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 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 2 16 19 46 47 5 22 23 5 22 23 5 22 23 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 10 11 28 10 11 28 10 11 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 13 40 13 40 13 40 14 41 14 41 15 16 15 16 42 43 44 42 43 44 17 45 17 45 1 2 1 0.2296 -179.0858 -76.9877 163.32 46.6729 -57.5108 64.163 178.9075 67.2719 -171.0543 -56.3097 -174.6446 -52.9708 61.7738 -49.1302 -170.0228 73.861 -175.3622 63.7451 -52.3711 67.753 -53.1397 -169.2559 55.9901 176.0614 -64.056 -177.6888 -57.6175 62.2651 -61.3393 58.7319 178.6145 169.8375 -67.907 48.5829 48.1512 170.4067 -73.1033 -67.044 55.2114 171.7014 -171.4236 65.7337 -49.8821 65.7931 -57.0496 -172.6654 -50.0657 -172.9084 71.4758 67.1692 -169.7784 -51.7748 -170.0733 -47.0208 70.9827 -54.9038 68.1486 -173.8479 179.1987 59.7298 -60.3648 55.9682 -63.5008 176.4046 -61.9827 178.5484 58.4538 179.2091 -61.1317 58.6396 -56.8256 62.8336 -177.3951 61.2305 -179.1103 -59.339 114.4941 -61.7537 -125.6774 58.0748 -8.358 175.3942 -173.9625 2.4318 2.14 178.5343 -4.9124 173.4842 178.6068 -2.9966 -169.6288 69.7227 -47.7035 12.1179 -108.5307 134.0431 -177.007 2.0729 1.2757 -179.6444 -176.5301 4.2249 4.3576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0464359668 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8014,-.3602,.4594;3.3414,-2.3424,-.4642;-4.2725,-.5356,.0893;-3.6769,.4453,-.9254;-3.0732,1.716,-.3377;-2.4446,2.6004,-1.4085;-1.8252,3.8995,-.8904;-3.2444,-1.0124,1.1277;-5.4938,.0349,.8007;-.6644,3.64,.0643;-1.367,4.7688,-2.0561;-2.0112,-1.5829,.5181;-.7835,-1.0904,.7192;.4499,-1.629,.156;.3425,-2.8245,-.7341;1.5929,-.985,.4838;2.9535,-1.3382,.0915;5.1844,-.5544,.1819;5.7869,-1.5366,1.0739;6.3039,-2.328,1.8148;-4.5981,-1.4165,-.4756;-2.9049,-.0708,-1.5064;-4.4569,.7163,-1.6447;-3.8392,2.2875,.1965;-2.319,1.4503,.4071;-3.2073,2.8464,-2.1555;-1.6732,2.0309,-1.9413;-2.6004,4.4486,-.3425;-3.7211,-1.7847,1.7413;-2.9839,-.1952,1.8053;-6.2504,.3634,.0859;-5.9559,-.7118,1.4492;-5.2356,.892,1.4256;-.2036,4.5754,.3875;.1121,3.0409,-.4188;-.9772,3.1085,.9639;-.952,5.7171,-1.7098;-.5919,4.2649,-2.6389;-2.1915,4.9978,-2.7338;-2.1533,-2.446,-.1265;-.6732,-.2224,1.3635;1.2905,-3.1366,-1.1536;-.3413,-2.6145,-1.5581;-.0806,-3.6672,-.1844;1.5132,-.1056,1.1122;5.6503,.4185,.3355;5.3455,-.8358,-.8608;6.7505,-3.0304,2.4828; 0.000000 2.234671 0.000000 8.084334 7.844941 0.000000 7.648019 7.565785 1.531847 0.000000 7.225465 7.591774 2.586618 1.524677 0.000000 7.160123 7.668213 3.926756 2.529147 1.524424 0.000000 7.185113 8.113983 5.159392 3.919378 2.574973 1.529567 0.000000 7.107423 6.904773 1.537072 2.554813 3.101786 4.486010 5.496673 0.000000 9.309910 9.236518 1.524177 2.539471 3.159332 4.556315 5.590493 2.502756 0.000000 6.008487 7.219120 5.518575 4.501201 3.108949 2.533551 1.525195 5.425104 6.071400 0.000000 7.703739 8.676008 6.417264 5.030575 3.896562 2.506462 1.524585 6.861706 6.899354 2.502790 0.000000 5.940147 5.494787 2.528657 2.995283 3.569768 4.625976 5.663466 1.489196 3.850406 5.412796 6.883697 0.000000 4.650022 4.470265 3.588524 3.665332 3.773061 4.572576 5.345554 2.495732 4.843528 4.777028 6.509458 1.337965 0.000000 3.596472 3.042148 4.847782 4.743670 4.883155 5.358484 6.069144 3.869358 6.205787 5.386290 7.008979 2.488034 1.458956 0.000000 4.411549 3.049446 5.216806 5.184933 5.695682 6.136163 7.066481 4.428920 6.677873 6.591010 7.894838 2.940995 2.527247 1.494380 0.000000 2.295299 2.407998 5.895858 5.639400 5.453775 5.721681 6.118011 4.880064 7.166788 5.163561 6.951151 3.653577 2.390439 1.352289 2.535893 0.000000 1.345650 1.211509 7.270470 6.941016 6.770124 6.848561 7.157778 6.292342 8.587540 6.154116 7.783017 4.989027 3.797485 2.521271 3.115834 1.459369 0.000000 1.423796 2.647822 9.457355 8.985972 8.579789 8.407331 8.373794 8.494000 10.712322 7.198275 8.733021 7.276492 6.015974 4.854963 5.425562 3.629725 2.366281 0.000000 2.388239 2.999274 10.156959 9.873672 9.543314 9.541245 9.557917 9.046664 11.392961 8.332864 10.036644 7.818066 6.595145 5.416186 5.879623 4.271072 3.005428 1.457243 0.000000 3.460025 3.737730 10.865123 10.715263 10.436406 10.545882 10.591601 9.662959 12.074696 9.340192 11.144148 8.448557 7.277637 6.124541 6.502512 5.076282 3.895446 2.658129 1.201063 0.000000 8.517215 7.993407 1.095910 2.125341 3.486675 4.652243 6.010031 2.136913 2.130139 6.429103 7.155090 2.776212 4.010617 5.091839 5.143843 6.279823 7.573342 9.842418 10.500730 11.177300 0.000000 6.994494 6.727778 2.152368 1.095390 2.141708 2.712351 4.160307 2.817823 3.469325 4.610509 5.107716 2.680230 3.239279 4.055363 4.327208 5.002700 6.203290 8.277700 9.184462 10.046276 2.395926 0.000000 8.589920 8.459527 2.146645 1.095113 2.149982 2.766821 4.198545 3.484931 2.742141 5.084490 5.112687 3.993172 4.727151 5.728835 6.033285 6.635187 7.883549 9.894729 10.835267 11.706059 2.436249 1.745685 0.000000 8.090700 8.569409 2.858232 2.163065 1.094842 2.149110 2.799276 3.480046 2.859580 3.453378 4.164392 4.292473 4.584880 5.808368 6.669751 6.348266 7.700552 9.460540 10.395033 11.260793 3.840212 3.055222 2.498077 0.000000 6.382794 6.869056 2.803786 2.151637 1.092802 2.152846 2.815263 2.727753 3.498286 2.765810 4.240942 3.050789 2.985008 4.148672 5.163289 4.608645 5.972815 7.769777 8.664398 9.519001 3.767234 2.513624 3.052781 1.748284 0.000000 8.138955 8.524678 4.196666 2.738444 2.144802 1.095585 2.149358 5.066673 4.676734 3.467537 2.663099 5.310128 5.444000 6.224705 6.839622 6.684893 7.779211 9.351409 10.513615 11.532620 4.788371 3.003794 2.521885 2.498705 3.050428 0.000000 6.438382 6.815736 4.179319 2.749720 2.151931 1.096983 2.149239 4.598794 5.108766 2.762200 2.757391 4.384328 4.196712 4.722367 5.393991 5.064035 6.073733 7.630084 8.801847 9.835820 4.752643 2.474499 3.092757 3.054117 2.503807 1.750526 0.000000 8.046868 9.024350 5.274925 4.186315 2.773176 2.139264 1.096741 5.691996 5.399933 2.137170 2.135464 6.121019 5.925311 6.818358 7.855736 6.913134 8.032591 9.268672 10.400823 11.395796 6.197382 4.676792 4.367231 2.548572 3.103373 2.494511 3.043296 0.000000 7.762814 7.419913 2.143171 3.476474 4.122731 5.547932 6.544453 1.095531 2.708876 6.448449 7.931551 2.112039 3.186864 4.464846 4.870487 5.519073 6.889977 9.124317 9.534675 10.040020 2.412330 3.761780 4.273303 4.356984 3.769777 6.074202 5.684536 6.667214 0.000000 6.919516 7.054888 2.172794 2.889139 2.872818 4.293534 5.037406 1.093137 2.713269 4.808252 6.493474 2.128111 2.612056 4.070267 4.942361 4.828864 6.284633 8.335784 8.902924 9.529575 3.049559 3.314957 3.860447 3.079557 2.259365 4.998907 4.550864 5.130743 1.753320 0.000000 10.084822 9.981396 2.172659 2.766337 3.479066 4.660704 5.748065 3.466198 1.091448 6.476137 6.916908 4.684641 5.692252 6.990635 7.368964 7.968393 9.359946 11.471994 12.226391 12.955491 2.492626 3.730512 2.517218 3.086862 4.091596 4.522202 5.276493 5.495021 3.708342 3.733429 0.000000 9.813700 9.631220 2.171182 3.488715 4.170950 5.609443 6.618142 2.747012 1.091583 6.989633 7.961199 4.145632 5.237321 6.599069 6.992838 7.615220 9.034001 11.213213 11.777733 12.371285 2.458624 4.295903 3.722679 3.878835 4.357487 5.762734 6.112186 6.410799 2.496126 3.037488 1.761003 0.000000 9.174381 9.359370 2.179710 2.855884 2.909290 4.328994 5.102905 2.771348 1.091683 5.504539 6.489772 4.164738 4.924393 6.347570 7.042098 7.144147 8.591554 10.593114 11.292361 11.986647 3.057711 3.867220 3.172353 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0.4440007 0.1472672 0.1184616 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= 617 617 617 617 617 MxSgAt= 48 MxSgA2= 48. 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= 608 RedAO= T EigKep= 1.71D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 6.04D-07 NBFU= 607 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= 622 620 621 622 622 MxSgAt= 48 MxSgA2= 48. 1 1.60548747e+00 -3.95886679e-02 -4.22261917e-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 8 8 6 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 -0.000749091 0.014438254 0.005110456 0.005667185 -0.014622121 -0.008956681 -0.002329011 -0.001676782 -0.001205043 0.000016916 -0.000063122 -0.003471506 0.000769612 0.000750759 0.002649463 -0.000994744 -0.000855991 -0.001838638 -0.000920947 0.001122936 0.000245450 0.001185337 -0.001335549 0.003430454 -0.004013038 0.001168237 0.001506579 0.002788491 -0.000318052 0.003724458 0.000667946 0.002957053 -0.002590196 -0.001860770 -0.002655470 0.000234261 0.002348552 0.001201431 0.000864873 -0.005009899 -0.000049315 0.000230651 0.001563942 -0.003492965 -0.003217468 0.004023538 0.002193667 0.001674300 -0.015924522 0.002709545 0.003333253 0.013157485 -0.000279940 -0.001546090 0.001618210 0.000283175 -0.000853939 0.001233654 -0.002376160 0.003103658 -0.000119988 -0.001210504 -0.000549557 0.001087087 -0.000601592 -0.000042806 -0.001291349 0.000540883 -0.000698019 -0.000854698 0.000585608 0.000196834 0.000423731 -0.000347908 -0.000187259 -0.001085085 0.000412034 -0.000877134 0.001317319 -0.000686975 -0.000392655 -0.001108246 0.000486284 0.000663146 -0.000948522 -0.001180393 0.000741916 0.000022635 0.001035732 0.000187391 -0.001236585 0.000739310 -0.001712850 -0.000581679 -0.001694051 0.001191209 0.000938885 0.001294962 0.000785769 0.000687552 0.002063972 0.000277009 0.001133940 -0.001162555 -0.001474926 -0.000719333 -0.001000124 0.001119727 0.000879575 0.001797602 0.001000575 0.001563439 -0.001472538 -0.000845165 -0.001827470 0.000153913 -0.001248701 -0.000490123 -0.000174995 -0.000489472 0.000163358 0.000710565 0.000239113 0.002387654 0.000564851 0.000128432 -0.001674821 0.000702899 -0.001031656 -0.000879861 -0.001254687 0.001336560 0.001679833 0.000469079 -0.000096732 -0.000586483 0.001011821 0.000620170 -0.002162353 -0.001006874 -0.000676151 0.000042743 0.000124092 -0.000593064 0.015924522 0.003022930 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -853.443664345130 -853.443672252550 -0.000007907420 -853.443672284872 -0.000000032322 -853.443672322245 -0.000000037373 -853.443672329631 -0.000000007386 -853.443672330072 -0.000000000441 -853.443672330143 -0.000000000071 -853.443672330201 -0.000000000058 -853.443672330 8 8.494857721393e+02 -5.021187994116e+03 1.799556398818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414776442 LenY= 1414381430 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) PT398586.900S 2024-09-17T20:07:27.000 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 O O C 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 -0.051288 -0.388682 0.264857 -0.430488 0.024867 -0.554429 0.377145 -0.623970 -0.737266 -0.624900 -0.661791 -0.187010 0.275242 0.793459 -0.815214 -0.443125 -0.230954 -0.489117 1.297814 -1.268550 0.147485 0.146238 0.151442 0.140207 0.120842 0.142308 0.145614 0.132449 0.173367 0.162409 0.153303 0.146535 0.155428 0.141148 0.147250 0.147400 0.143134 0.145377 0.142513 0.171798 0.146049 0.169321 0.179868 0.185651 0.171902 0.221102 0.233003 0.210255 -0.00000 -19.17673 -19.12116 -10.31315 -10.25365 -10.21108 -10.18680 -10.18076 -10.17808 -10.17717 -10.17118 -10.16766 -10.16296 -10.16198 -10.16084 -10.15101 -10.14983 -10.14818 -10.14778 -10.14623 -10.14504 -1.11276 -1.02786 -0.84207 -0.81748 -0.80178 -0.79641 -0.76513 -0.74133 -0.73132 -0.70188 -0.68077 -0.67385 -0.66544 -0.62781 -0.60235 -0.57765 -0.54991 -0.54096 -0.53634 -0.53519 -0.50987 -0.50153 -0.49379 -0.47401 -0.46706 -0.45760 -0.44889 -0.44274 -0.43632 -0.43073 -0.41912 -0.41518 -0.41292 -0.40657 -0.39297 -0.38535 -0.37840 -0.37647 -0.37408 -0.36744 -0.35808 -0.35338 -0.35207 -0.33811 -0.33016 -0.32811 -0.32576 -0.31434 -0.31101 -0.30922 -0.30374 -0.30049 -0.29369 -0.29213 -0.28501 -0.23800 -0.07326 -0.00100 0.00694 0.01319 0.01564 0.01919 0.02027 0.02355 0.02820 0.03376 0.03621 0.03986 0.04010 0.04469 0.04720 0.05218 0.05801 0.05946 0.06159 0.06392 0.06826 0.07177 0.07370 0.07698 0.07901 0.08414 0.08772 0.09081 0.09373 0.09679 0.10042 0.10391 0.10537 0.10669 0.11003 0.11399 0.12078 0.12360 0.12766 0.13041 0.13104 0.13732 0.13955 0.14003 0.14237 0.14519 0.14799 0.15351 0.15613 0.16062 0.16314 0.16610 0.16882 0.17245 0.17778 0.18005 0.18058 0.18531 0.18783 0.18966 0.19435 0.19668 0.19838 0.19999 0.20333 0.20499 0.20589 0.20875 0.21170 0.21415 0.21865 0.22004 0.22120 0.22302 0.22745 0.22888 0.23290 0.23620 0.23789 0.24049 0.24170 0.24226 0.24993 0.25113 0.25487 0.25643 0.26102 0.26348 0.26388 0.26548 0.27071 0.27277 0.27569 0.27599 0.27991 0.28142 0.28638 0.28792 0.28980 0.29525 0.29975 0.30348 0.30415 0.30830 0.30921 0.31278 0.32111 0.32378 0.32949 0.33315 0.33591 0.33886 0.34398 0.34873 0.35022 0.35920 0.36510 0.37716 0.37953 0.38297 0.38515 0.39568 0.40044 0.40752 0.41527 0.42387 0.42707 0.43189 0.44190 0.44453 0.44979 0.45293 0.46103 0.47369 0.48303 0.48469 0.48965 0.49071 0.50346 0.51009 0.51888 0.52500 0.52730 0.53327 0.53731 0.54766 0.55623 0.56192 0.56435 0.57043 0.57325 0.57966 0.58462 0.59614 0.59929 0.60254 0.60578 0.61956 0.62231 0.62775 0.63095 0.63745 0.64398 0.64587 0.65767 0.66340 0.66586 0.66803 0.67045 0.67721 0.68258 0.68616 0.68880 0.69476 0.69607 0.70366 0.70806 0.71211 0.71439 0.71563 0.71880 0.72209 0.72655 0.72751 0.73238 0.73676 0.73706 0.74318 0.74519 0.75271 0.75930 0.76257 0.76940 0.77766 0.78183 0.78795 0.79095 0.79329 0.80184 0.80876 0.81246 0.81699 0.82227 0.82686 0.83863 0.84015 0.86185 0.86441 0.87311 0.88365 0.90292 0.90864 0.92220 0.93290 0.93625 0.94413 0.96217 0.98617 0.99025 0.99785 1.00628 1.01549 1.02395 1.03244 1.03417 1.03954 1.04795 1.06199 1.07108 1.07489 1.08407 1.09230 1.10459 1.11289 1.12394 1.13433 1.14085 1.15326 1.15926 1.16822 1.17680 1.18429 1.19294 1.20094 1.20974 1.21137 1.22859 1.23138 1.25619 1.26876 1.27077 1.28529 1.30065 1.32239 1.32743 1.34108 1.34544 1.36896 1.40014 1.40864 1.43048 1.44688 1.45060 1.45232 1.46454 1.46976 1.47862 1.48190 1.48921 1.49488 1.49723 1.50754 1.51610 1.52334 1.53340 1.53716 1.54636 1.55390 1.56242 1.56861 1.56989 1.58083 1.58484 1.58735 1.59766 1.60037 1.60434 1.60953 1.61675 1.61776 1.62559 1.62845 1.64069 1.64319 1.64610 1.65222 1.65706 1.66161 1.67282 1.68074 1.68979 1.69419 1.69730 1.71054 1.71285 1.72087 1.73156 1.74069 1.74527 1.75084 1.75976 1.76634 1.76928 1.77150 1.78109 1.78638 1.79090 1.79462 1.80030 1.80468 1.80902 1.81629 1.83037 1.83354 1.83776 1.84103 1.86028 1.87560 1.87734 1.90278 1.91617 1.93179 1.94163 1.94606 1.95754 1.96740 1.97991 1.99241 2.00190 2.00852 2.02171 2.03345 2.04441 2.05467 2.06666 2.07460 2.08228 2.08576 2.10507 2.11184 2.11754 2.13470 2.13667 2.14876 2.15849 2.17397 2.19273 2.19799 2.21079 2.22273 2.23253 2.24376 2.25589 2.27626 2.28404 2.31114 2.31430 2.32617 2.34074 2.35996 2.36955 2.37446 2.39653 2.40669 2.41174 2.42336 2.44224 2.45028 2.45192 2.45974 2.47266 2.47871 2.48920 2.50157 2.50813 2.51238 2.52193 2.52584 2.53518 2.54574 2.54811 2.55760 2.56578 2.57082 2.57503 2.58953 2.59296 2.59532 2.59871 2.60689 2.62081 2.62350 2.62836 2.63386 2.65138 2.65677 2.66176 2.66578 2.67608 2.67699 2.68192 2.69051 2.70490 2.72262 2.73168 2.73661 2.74523 2.75082 2.76098 2.76905 2.77579 2.78471 2.79773 2.80508 2.81817 2.82250 2.82633 2.83943 2.84196 2.85378 2.86273 2.87376 2.87926 2.89011 2.89766 2.91605 2.92103 2.94308 2.95125 2.95464 2.97109 2.97760 2.98369 3.00013 3.00186 3.01004 3.01880 3.02596 3.03865 3.04284 3.07012 3.07500 3.09921 3.11053 3.13870 3.14846 3.16554 3.17917 3.19332 3.19757 3.23646 3.25983 3.28348 3.31895 3.33703 3.35850 3.38513 3.40633 3.43859 3.49283 3.50902 3.53675 3.57778 3.60566 3.66035 3.68327 3.78909 3.79965 3.80613 3.81331 3.81707 3.82535 3.83846 3.84586 3.85276 3.86610 3.87169 3.87662 3.89101 3.95734 3.98557 4.00953 4.02273 4.07666 4.13777 4.14236 4.17718 4.21740 4.25651 4.30145 4.31517 4.34621 4.41028 4.43453 4.51779 5.02920 5.07236 5.24022 5.36339 5.64897 5.85030 23.54351 23.68920 23.83830 23.84533 23.85281 23.86672 23.88896 23.91032 23.92843 23.94433 23.96453 23.98172 23.98304 23.98882 24.00427 24.16224 24.24120 25.12039 49.89550 50.01310 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 O O C 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 -0.057319 -0.387311 0.273310 -0.430047 -0.012613 -0.479339 0.326374 -0.718937 -0.740371 -0.605169 -0.650512 -0.081129 0.204159 0.616002 -0.759846 -0.302145 -0.230653 -0.396564 1.336380 -1.391177 0.149201 0.146636 0.151315 0.143203 0.111083 0.141518 0.142026 0.130081 0.173116 0.166878 0.154080 0.146485 0.157389 0.143510 0.151800 0.145562 0.144767 0.147489 0.143653 0.172467 0.143778 0.172214 0.191222 0.177527 0.173649 0.222229 0.232013 0.212017 -0.00000 1.65475552e+00 -7.60889641e-02 -5.27772748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2060 -0.1934 -1.3415 4.4189 -123.7277 -118.8452 -130.0284 -9.7327 6.2779 -0.1327 0.4727 5.3553 -5.8280 -9.7327 6.2779 -0.1327 -58.7296 -20.6162 0.3753 -16.8313 -2.3154 -35.5123 14.0345 1.3199 2.0239 -18.1368 -8405.6900 -3009.6171 -626.3336 163.3866 265.5160 -66.1143 -53.2063 -10.0191 -12.1096 -1830.6195 -1704.6934 -609.7536 104.9214 16.3627 -18.9451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -853.4436723 4.158E-9 3.096E-6 3.7014042,-0.2279135,-3.4734907,8.2639165,2.4331258,-2.0997366 C01 [X(C18H28O2)] -1.6297407 0.4291589 0.4269861 0.000002720 0.000008582 0.000002417 0.000001643 -0.000009749 -0.000008575 0.000002050 0.000001205 -0.000001988 -0.000001374 -0.000000364 -0.000001514 -0.000000987 0.000002355 0.000001106 -0.000001520 0.000000074 0.000000549 0.000000337 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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;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5095,.0959,.5374;3.1004,-1.6588,-.8301;-4.4549,-.5538,.0665;-3.7501,.3793,-.9392;-3.0858,1.6265,-.3422;-2.205,2.3604,-1.3596;-1.3492,3.4973,-.773;-3.4993,-1.0642,1.1802;-5.6917,.0932,.6992;-.266,2.963,.1759;-.7085,4.3214,-1.8966;-2.2165,-1.61,.6382;-1.0136,-1.0536,.861;.2494,-1.4705,.2584;.2575,-2.6929,-.6154;1.3341,-.6879,.5117;2.6824,-.85,-.0149;4.8909,.0884,.1031;5.6618,-.982,.7273;6.3111,-1.8488,1.2504;-4.7868,-1.4328,-.5003;-2.9815,-.2,-1.4642;-4.4768,.6826,-1.7028;-3.8468,2.3149,.0428;-2.4755,1.335,.5145;-2.8408,2.7631,-2.158;-1.5306,1.6373,-1.839;-2.0116,4.1602,-.1997;-4.026,-1.8502,1.7354;-3.2922,-.256,1.8881;-6.3971,.423,-.0699;-6.2124,-.6119,1.3548;-5.4185,.9659,1.3004;.3432,3.7807,.5739;.4019,2.2749,-.3552;-.6902,2.4226,1.0256;-.1072,5.1433,-1.4949;-.0487,3.693,-2.5062;-1.4671,4.7503,-2.5589;-2.3049,-2.4725,-.0182;-.9612,-.1775,1.5029;1.2625,-3.0179,-.8641;-.2781,-2.4826,-1.5474;-.2711,-3.5124,-.1226;1.2109,.1685,1.1643;5.28,1.061,.4048;4.9376,.0132,-.9851;6.8844,-2.6222,1.7097; Gaussian 16 GINC-HAMILTON20 ALCAMI Optimization Kinoprene CONF139 water EM64L-G16RevC.01 138 C1[X(C18H28O2)] 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5095,.0959,.5374;3.1004,-1.6588,-.8301;-4.4549,-.5538,.0665;-3.7501,.3793,-.9392;-3.0858,1.6265,-.3422;-2.205,2.3604,-1.3596;-1.3492,3.4973,-.773;-3.4993,-1.0642,1.1802;-5.6917,.0932,.6992;-.266,2.963,.1759;-.7085,4.3214,-1.8966;-2.2165,-1.61,.6382;-1.0136,-1.0536,.861;.2494,-1.4705,.2584;.2575,-2.6929,-.6154;1.3341,-.6879,.5117;2.6824,-.85,-.0149;4.8909,.0884,.1031;5.6618,-.982,.7273;6.3111,-1.8488,1.2504;-4.7868,-1.4328,-.5003;-2.9815,-.2,-1.4642;-4.4768,.6826,-1.7028;-3.8468,2.3149,.0428;-2.4755,1.335,.5145;-2.8409,2.7631,-2.158;-1.5306,1.6373,-1.839;-2.0116,4.1602,-.1997;-4.026,-1.8502,1.7354;-3.2922,-.256,1.8881;-6.3971,.423,-.0699;-6.2124,-.6119,1.3548;-5.4185,.9659,1.3004;.3432,3.7807,.5739;.4019,2.2749,-.3552;-.6902,2.4226,1.0256;-.1072,5.1433,-1.4949;-.0487,3.693,-2.5062;-1.4671,4.7503,-2.5589;-2.3049,-2.4725,-.0182;-.9612,-.1775,1.5029;1.2625,-3.0179,-.8641;-.2781,-2.4826,-1.5474;-.2711,-3.5124,-.1226;1.2109,.1685,1.1643;5.28,1.061,.4048;4.9376,.0132,-.9851;6.8844,-2.6222,1.7097; Optimization Kinoprene CONF139 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 16 16 12 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 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 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 0 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 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 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 (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 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 20 17 18 17 4 8 9 21 5 22 23 6 24 25 7 26 27 10 11 28 12 29 30 31 32 33 34 35 36 37 38 39 13 40 14 41 15 16 42 43 44 17 45 19 46 47 20 48 1.3725 1.4481 1.2221 1.5424 1.5537 1.5326 1.0973 1.534 1.0963 1.0969 1.5328 1.096 1.0915 1.5392 1.0973 1.0989 1.536 1.5337 1.0986 1.4958 1.097 1.0942 1.0945 1.0946 1.0944 1.0946 1.0961 1.0928 1.0947 1.0963 1.0946 1.344 1.0875 1.4601 1.0873 1.5026 1.3614 1.0851 1.0953 1.0927 1.4565 1.0838 1.4593 1.0901 1.0917 1.2028 1.0666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 4 4 4 8 8 9 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 7 7 26 6 6 6 10 10 11 3 3 3 12 12 29 3 3 3 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 8 8 13 12 12 14 13 13 15 14 14 14 42 42 43 14 14 17 1 1 2 1 1 1 19 19 46 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 18 8 9 21 9 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 10 11 28 11 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 40 14 41 41 15 16 16 42 43 44 43 44 44 17 45 45 2 16 16 19 46 47 46 47 47 116.7835 112.6502 112.4929 106.6235 109.8214 107.0456 107.8979 115.8464 108.2305 108.5691 108.207 109.4539 106.0957 112.3181 110.2881 109.2979 109.3545 109.1175 106.2764 114.8471 109.0127 109.1014 109.1713 108.1225 106.2385 111.7502 110.4865 108.0186 110.1726 108.23 108.0592 112.8075 107.6329 109.7271 109.4892 109.9765 107.0163 110.9284 111.0494 111.2222 107.9684 107.8574 107.6637 110.9282 110.4112 112.2482 107.8227 107.6195 107.6327 111.3485 110.5371 111.3662 107.691 107.9689 107.7709 123.8117 116.0016 120.0807 125.9818 118.3293 115.5993 118.4887 116.6325 124.8572 112.456 109.6302 110.196 108.3857 109.0744 106.9287 127.3266 118.4074 114.2604 121.2227 109.6138 129.1592 112.2998 104.6457 109.8798 110.3322 110.6848 108.7891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 A85 A86 18 19 18 19 19 20 19 20 20 48 20 48 29 44 29 44 -1 -1 -2 -2 180.7465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7375 180.8448 179.6973 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 18 18 17 17 17 8 8 8 9 9 9 21 21 21 4 4 4 9 9 9 21 21 21 4 4 4 8 8 8 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 10 10 10 28 28 28 3 3 29 29 30 30 8 8 40 40 12 12 41 41 13 13 13 16 16 16 13 13 15 15 14 14 45 45 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 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 2 16 19 46 47 5 22 23 5 22 23 5 22 23 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 10 11 28 10 11 28 10 11 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 13 40 13 40 13 40 14 41 14 41 15 16 15 16 42 43 44 42 43 44 17 45 17 45 1 2 1 2 0.2296 -179.0858 -76.9877 163.32 46.6729 -57.5108 64.163 178.9075 67.2719 -171.0543 -56.3097 -174.6446 -52.9708 61.7738 -49.1302 -170.0228 73.861 -175.3622 63.7451 -52.3711 67.753 -53.1397 -169.2559 55.9901 176.0614 -64.056 -177.6888 -57.6175 62.2651 -61.3393 58.7319 178.6145 169.8375 -67.907 48.5829 48.1512 170.4067 -73.1033 -67.044 55.2114 171.7014 -171.4236 65.7337 -49.8821 65.7931 -57.0496 -172.6654 -50.0657 -172.9084 71.4758 67.1692 -169.7784 -51.7748 -170.0733 -47.0208 70.9827 -54.9038 68.1486 -173.8479 179.1987 59.7298 -60.3648 55.9682 -63.5008 176.4046 -61.9827 178.5484 58.4538 179.2091 -61.1317 58.6396 -56.8256 62.8336 -177.3951 61.2305 -179.1103 -59.339 114.4941 -61.7537 -125.6774 58.0748 -8.358 175.3942 -173.9625 2.4318 2.14 178.5343 -4.9124 173.4842 178.6068 -2.9966 -169.6288 69.7227 -47.7035 12.1179 -108.5307 134.0431 -177.007 2.0729 1.2757 -179.6444 -176.5301 4.2249 4.3576 -174.8873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00135 0.00184 0.00273 0.00286 0.00312 0.00318 0.00394 0.00442 0.00484 0.00662 0.00790 0.01041 0.01401 0.01789 0.01972 0.02091 0.02233 0.02594 0.02908 0.03475 0.03611 0.03689 0.03753 0.03763 0.03828 0.03838 0.03944 0.04151 0.04230 0.04275 0.04350 0.04376 0.04457 0.04507 0.04529 0.04563 0.04625 0.04650 0.04727 0.04774 0.05397 0.05713 0.06220 0.06970 0.07114 0.07250 0.07435 0.07502 0.07632 0.08294 0.08835 0.09854 0.11061 0.11148 0.11679 0.11748 0.11959 0.11983 0.12063 0.12246 0.12568 0.12799 0.13073 0.13282 0.13372 0.13480 0.13614 0.13910 0.14113 0.14288 0.14736 0.14740 0.17184 0.17282 0.17474 0.17544 0.17775 0.18209 0.18447 0.18587 0.19376 0.19616 0.21675 0.21856 0.22400 0.23795 0.24555 0.24971 0.26519 0.27032 0.27529 0.27944 0.28609 0.29244 0.29500 0.29988 0.30880 0.31392 0.31629 0.31703 0.32032 0.32135 0.32291 0.32417 0.32472 0.32604 0.32704 0.32850 0.32909 0.32955 0.32990 0.33018 0.33135 0.33336 0.33465 0.33562 0.33686 0.33816 0.33956 0.34000 0.34017 0.34139 0.34593 0.34949 0.35056 0.35857 0.36893 0.37344 0.38783 0.40306 0.40338 0.43958 0.46292 0.58393 0.60095 0.76259 1.08313 Angle between quadratic step and forces= 77.28 degrees. 1 2 0.00050188 0.00000010 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.59371 2.73650 2.30936 2.91465 2.93603 2.89616 2.07362 2.89891 2.07172 2.07289 2.89651 2.07107 2.06255 2.90871 2.07356 2.07667 2.90262 2.89820 2.07598 2.82663 2.07303 2.06779 2.06825 2.06842 2.06803 2.06846 2.07133 2.06502 2.06860 2.07170 2.06851 2.53971 2.05501 2.75925 2.05473 2.83952 2.57260 2.05063 2.06979 2.06490 2.75240 2.04802 2.75768 2.05995 2.06308 2.27301 2.01567 2.03826 1.96612 1.96337 1.86093 1.91675 1.86830 1.88317 2.02190 1.88898 1.89489 1.88857 1.91033 1.85172 1.96032 1.92489 1.90761 1.90860 1.90446 1.85487 2.00446 1.90263 1.90418 1.90540 1.88709 1.85421 1.95041 1.92835 1.88528 1.92287 1.88897 1.88599 1.96886 1.87855 1.91510 1.91095 1.91945 1.86779 1.93606 1.93818 1.94119 1.88440 1.88247 1.87909 1.93606 1.92704 1.95910 1.88186 1.87832 1.87855 1.94340 1.92924 1.94371 1.87956 1.88441 1.88096 2.16092 2.02461 2.09580 2.19880 2.06524 2.01759 2.06802 2.03562 2.17917 1.96273 1.91341 1.92328 1.89169 1.90371 1.86626 2.22227 2.06660 1.99422 2.11574 1.91312 2.25425 1.96000 1.82641 1.91776 1.92566 1.93181 1.89873 3.15462 3.13701 3.15634 3.13631 0.00401 -3.12564 -1.34369 2.85047 0.81460 -1.00375 1.11985 3.12253 1.17412 -2.98546 -0.98279 -3.04812 -0.92451 1.07816 -0.85748 -2.96746 1.28912 -3.06065 1.11256 -0.91405 1.18251 -0.92746 -2.95407 0.97721 3.07285 -1.11799 -3.10125 -1.00562 1.08673 -1.07057 1.02507 3.11741 2.96422 -1.18520 0.84793 0.84040 2.97416 -1.27589 -1.17014 0.96362 2.99675 -2.99191 1.14727 -0.87061 1.14831 -0.99570 -3.01358 -0.87381 -3.01782 1.24749 1.17232 -2.96319 -0.90364 -2.96834 -0.82067 1.23888 -0.95825 1.18942 -3.03422 3.12761 1.04248 -1.05356 0.97683 -1.10830 3.07884 -1.08180 3.11626 1.02021 3.12779 -1.06695 1.02345 -0.99179 1.09665 -3.09613 1.06867 -3.12607 -1.03566 1.99830 -1.07781 -2.19348 1.01360 -0.14587 3.06121 -3.03622 0.04244 0.03735 3.11601 -0.08574 3.02787 3.11728 -0.05230 -2.96058 1.21689 -0.83258 0.21150 -1.89422 2.33949 -3.08935 0.03618 0.02226 -3.13539 -3.08103 0.07374 0.07605 -3.05236 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 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 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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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-1.07037 1.02528 3.11762 2.96382 -1.18559 0.84755 0.84002 2.97379 -1.27626 -1.17053 0.96324 2.99638 -2.99178 1.14738 -0.87050 1.14842 -0.99560 -3.01348 -0.87370 -3.01773 1.24758 1.17221 -2.96331 -0.90376 -2.96843 -0.82077 1.23879 -0.95834 1.18932 -3.03431 3.12749 1.04237 -1.05369 0.97671 -1.10841 3.07872 -1.08191 3.11615 1.02010 3.12766 -1.06708 1.02332 -0.99193 1.09651 -3.09627 1.06853 -3.12621 -1.03580 1.99826 -1.07783 -2.19353 1.01356 -0.14590 3.06120 -3.03623 0.04249 0.03732 3.11605 -0.08538 3.02829 3.11757 -0.05195 -2.96080 1.21660 -0.83288 0.21122 -1.89457 2.33914 -3.08926 0.03612 0.02242 -3.13539 -3.08125 0.07354 0.07599 -3.05241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002063 0.000502 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.649176e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 628 A 608 A 608 944 628 76 76 1518.7345373751 48 48 48 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 -0.0487766277 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.261906 0.000000 8.004726 7.688136 0.000000 7.413688 7.148090 1.542367 0.000000 6.827520 7.021449 2.606754 1.534037 0.000000 6.432934 6.676959 3.948143 2.547248 1.532769 0.000000 6.074071 6.810873 5.173161 3.938772 2.588690 1.539223 0.000000 7.133223 6.924697 1.553682 2.576530 3.119052 4.455684 5.407890 0.000000 9.202674 9.094515 1.532580 2.556625 3.197853 4.640638 5.710752 2.525386 0.000000 4.754473 5.805577 5.470542 4.478609 3.163245 2.545721 1.536000 5.261309 6.160229 0.000000 6.447544 7.169907 6.454206 5.070305 3.915388 2.524620 1.533660 6.801458 7.031952 2.517167 0.000000 5.975563 5.516133 2.540282 2.966128 3.491750 4.444720 5.369260 1.495789 3.870693 4.993068 6.624299 0.000000 4.678078 4.488994 3.567002 3.575234 3.595069 4.243260 4.846962 2.506174 4.819366 4.142556 6.048746 1.343958 0.000000 3.627676 3.057578 4.796567 4.566361 4.590813 4.828805 5.319629 3.881682 6.159228 4.464062 6.253585 2.498818 1.460132 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3.504004 4.668228 6.016480 2.148843 2.141623 6.341803 7.189832 2.816790 4.029162 5.093140 5.200617 6.248590 7.507618 9.815136 10.530176 11.242906 0.000000 6.799094 6.286501 2.153776 1.096307 2.146184 2.677628 4.100356 2.829736 3.480141 4.479816 5.079109 2.644515 3.163469 3.875545 4.174469 4.771471 5.882413 8.032129 8.951070 9.820465 2.389108 0.000000 8.315337 7.978623 2.158629 1.096925 2.162723 2.844971 4.309231 3.509794 2.755589 5.144046 5.242041 3.980712 4.645585 5.551493 5.915286 6.367864 7.513479 9.558732 10.557881 11.467805 2.453011 1.752696 0.000000 7.699586 8.050804 2.932561 2.172628 1.095962 2.159621 2.881206 3.582267 2.961528 3.641417 4.199526 4.291578 4.476922 5.581572 6.508193 6.006522 7.256008 9.017109 10.087187 11.044375 3.901827 3.056901 2.471603 0.000000 6.112013 6.470070 2.772424 2.156668 1.091456 2.153245 2.757095 2.692146 3.452573 2.765320 4.225388 2.959042 2.821822 3.919377 4.997038 4.313424 5.626588 7.482504 8.463469 9.374652 3.746060 2.554908 3.057366 1.750123 0.000000 7.396398 7.524295 4.307615 2.827493 2.156211 1.097282 2.163914 5.121093 4.839400 3.480973 2.653989 5.228142 5.198102 5.771639 6.461238 6.038827 6.939275 8.488055 9.728625 10.800310 4.913337 3.046568 2.685555 2.461011 3.052085 0.000000 5.781507 5.773039 4.121092 2.705251 2.158572 1.098927 2.151541 4.504390 5.112924 2.723300 2.807779 4.141542 3.846795 4.150361 4.842006 4.374801 5.221388 6.885232 8.073226 9.120871 4.671293 2.371001 3.100074 3.060259 2.554047 1.756718 0.000000 6.895307 7.771170 5.316243 4.226639 2.755692 2.149918 1.098562 5.604622 5.558026 2.149855 2.145586 5.834387 5.413372 6.084968 7.230983 5.933338 6.868045 8.019773 9.283500 10.367263 6.250946 4.642373 4.520030 2.613754 2.950745 2.544549 3.046962 0.000000 7.874377 7.576521 2.156366 3.492917 4.157851 5.533842 6.484821 1.096999 2.761406 6.303675 7.892113 2.129714 3.236297 4.539172 4.958291 5.619491 7.004701 9.270025 9.778730 10.348472 2.398211 3.748465 4.294167 4.499451 3.747030 6.151909 5.582644 6.627761 0.000000 6.943479 7.086784 2.181505 2.933808 2.925849 4.309831 4.994384 1.094229 2.700577 4.738315 6.477025 2.133789 2.623622 4.083378 4.980671 4.846039 6.298436 8.382652 9.058138 9.755434 3.053434 3.367129 3.896072 3.212798 2.255040 5.068539 4.536452 5.049905 1.761620 0.000000 9.930598 9.752665 2.178297 2.786437 3.533697 4.794762 5.952025 3.488782 1.094470 6.640975 7.134018 4.702385 5.659412 6.918706 7.368208 7.832242 9.168449 11.294300 12.166645 12.977055 2.494483 3.741413 2.534018 3.177431 4.068413 4.741639 5.318565 5.763306 3.748199 3.732989 0.000000 9.781821 9.622763 2.179882 3.508260 4.203039 5.679860 6.712926 2.756010 1.094559 7.037712 8.074752 4.180533 5.240814 6.610076 7.076133 7.593803 9.002735 11.195542 11.896525 12.584873 2.479411 4.307485 3.746605 3.985424 4.296595 5.924354 6.097416 6.544906 2.541371 2.989709 1.770608 0.000000 9.002720 9.165161 2.181891 2.853713 2.928473 4.398451 5.221706 2.796245 1.094354 5.639315 6.607909 4.162574 4.865664 6.256725 7.019581 6.996797 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4.703923 2.448877 3.195833 2.492124 8.279852 6.940481 7.016096 8.160174 6.695528 3.745899 3.804829 4.344089 1.770803 1.769902 0.000000 6.380664 5.526198 2.882897 3.327142 4.185330 5.016591 6.092806 2.201403 4.309106 5.808571 7.227334 1.087467 2.110422 2.757679 2.640311 4.087550 5.244585 7.638904 8.139188 8.731247 2.733735 2.777194 4.184512 5.029972 3.848426 5.681378 4.561311 6.641710 2.534645 3.085787 5.013280 4.540406 4.822452 6.816546 5.475270 5.259161 8.062900 7.020956 7.702398 0.000000 4.582002 4.912656 3.796119 3.748591 3.342586 4.022674 4.339925 2.707800 4.805910 3.479557 5.644553 2.091741 1.087319 2.164763 3.507103 2.551799 4.004002 6.023140 6.716696 7.466232 4.497075 3.589672 4.834899 4.082949 2.357534 5.057974 3.845300 4.776863 3.499182 2.363888 5.690601 5.271129 4.606056 4.269901 3.365348 2.657407 6.166603 5.646827 6.406124 3.063689 0.000000 4.087654 2.286102 6.294982 6.055850 6.383690 6.418388 7.019845 5.538192 7.777217 6.260091 7.669202 4.042606 3.466320 2.163572 1.085149 2.706830 2.727100 4.873372 5.102097 5.597010 6.264153 5.129586 6.880240 7.440873 5.901000 7.206409 5.515698 7.917537 6.007430 5.995758 8.434504 8.160061 8.074182 7.009554 5.386465 6.081370 8.299331 7.032209 8.406491 3.706703 4.314609 0.000000 5.033979 3.550716 4.875479 4.540392 5.120620 5.215644 6.124282 4.452832 6.402301 5.711733 6.826558 3.048846 2.895374 2.136185 1.095286 3.171743 3.711925 6.004397 6.535190 7.186623 4.746255 3.539150 5.260424 6.187104 4.863563 5.870108 4.315943 6.996329 5.022239 5.083851 6.933086 6.865679 6.813650 6.641864 4.951539 5.554353 7.627959 6.253786 7.399495 2.538968 3.883855 1.768322 0.000000 5.267698 3.912023 5.127679 5.283546 5.863410 6.305559 7.121948 4.255860 6.561945 6.482261 8.044088 2.825291 2.750387 2.141379 1.092699 3.310127 3.977861 6.297891 6.505797 6.926678 4.985876 4.485322 6.146834 6.838894 5.363123 7.080186 5.572435 7.867966 4.507089 4.875916 7.281359 6.774511 6.969642 7.351979 5.831003 6.059540 8.765321 7.592690 8.697094 2.286604 3.773587 1.773846 1.758016 0.000000 2.383676 3.299534 5.816208 5.392676 4.780924 4.779436 4.624765 4.868896 6.918703 3.311666 5.504513 3.897051 2.556145 2.105150 3.502005 1.083767 2.143162 3.830821 4.617941 5.485387 6.427131 4.961998 6.390261 5.607574 3.920822 5.846951 4.323549 5.308395 5.641460 4.580637 7.711666 7.466609 6.678598 3.761547 2.720421 2.951966 5.792832 5.242254 6.482847 4.553498 2.225458 3.777639 4.074169 4.171543 0.000000 2.020764 3.697602 9.873681 9.154959 8.418105 7.799168 7.160268 9.066078 11.018245 5.867487 7.196423 7.961506 6.654946 5.633543 6.352732 4.317387 3.251968 1.090077 2.103158 3.200818 10.410505 8.563632 9.989032 9.219597 7.761118 8.684083 7.193777 7.945974 9.841028 8.798706 11.704116 11.652249 10.736347 5.638927 5.084036 6.154857 7.021114 6.617889 8.241239 8.378233 6.456991 5.864050 6.874588 7.211694 4.234468 0.000000 2.089033 2.488868 9.468114 8.695481 8.209189 7.527704 7.190825 8.776676 10.762202 6.093065 7.160270 7.513327 6.321543 5.072142 5.418685 3.964424 2.602318 1.091736 2.108777 3.217348 9.843242 7.936437 9.465415 9.138863 7.677865 8.333158 6.723366 8.130560 9.550794 8.721062 11.378915 11.409923 10.647973 6.142690 5.107317 6.443559 7.213012 6.381045 8.120170 7.717947 6.404872 4.765282 5.809319 6.348547 4.304872 1.773912 0.000000 4.489149 4.658082 11.642975 11.363071 11.030327 10.810430 10.554896 10.513347 12.905611 9.201900 10.902828 9.219501 8.096907 6.888916 7.023332 5.998572 4.875695 3.728644 2.269456 1.066644 11.938050 10.643210 12.314460 11.929481 10.232167 11.770407 10.077167 11.348451 10.937705 10.449659 13.741894 13.254939 12.822045 9.223615 8.382715 9.126474 10.929568 10.282233 11.929953 9.351578 8.220338 6.195717 7.869563 7.439871 6.346222 4.224080 4.242350 0.000000 C18H28O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6202,.6333,-.5307;-3.5177,-.7453,1.2596;4.0284,-1.6432,.0944;3.6051,-.3448,.8111;3.1912,.8177,-.1002;2.554,1.9718,.6817;1.9302,3.0768,-.1897;2.9188,-2.2001,-.8397;5.3349,-1.4807,-.6902;.701,2.5694,-.9585;1.5529,4.2895,.67;1.5838,-2.2813,-.1699;.5185,-1.5473,-.5341;-.7654,-1.496,.1593;-.9845,-2.4113,1.3307;-1.6686,-.5845,-.2954;-2.9852,-.2949,.2561;-4.9413,1.0511,-.1098;-5.9623,.0561,-.4215;-6.8145,-.7488,-.6909;4.1963,-2.3936,.8772;2.763,-.5775,1.4733;4.4256,-.0229,1.4641;4.0581,1.1912,-.6571;2.4811,.4562,-.846;3.3095,2.4167,1.3415;1.7696,1.5712,1.3389;2.684,3.399,-.921;3.2279,-3.202,-1.1624;2.8486,-1.5814,-1.7395;6.1406,-1.1276,-.039;5.6495,-2.4317,-1.1313;5.2208,-.7586,-1.5045;.2601,3.3689,-1.5622;-.0661,2.2137,-.261;.9455,1.7436,-1.631;1.1203,5.0901,.0616;.8113,4.0085,1.427;2.4254,4.6955,1.1916;1.5235,-2.9377,.6949;.6178,-.8824,-1.3887;-2.0189,-2.4248,1.6584;-.3601,-2.0893,2.171;-.6768,-3.4287,1.0772;-1.4031,.0197,-1.1551;-5.1284,1.9717,-.6627;-4.9365,1.2772,.9582;-7.5686,-1.4663,-.924; 0.4440007 0.1472672 0.1184616 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= 608 RedAO= T EigKep= 1.71D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 6.04D-07 NBFU= 607 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= 622 620 621 622 622 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -853.443672330195 -853.443672330 1 8.494857704559e+02 -5.021187999371e+03 1.799556405756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414776442 LenY= 1414381430 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14928 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= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.04D-14 1.00D-09 XBig12= 3.38D+02 1.40D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.04D-14 1.00D-09 XBig12= 3.96D+01 1.26D+00. 144 vectors produced by pass 2 Test12= 4.04D-14 1.00D-09 XBig12= 7.14D-01 7.82D-02. 144 vectors produced by pass 3 Test12= 4.04D-14 1.00D-09 XBig12= 2.84D-03 6.08D-03. 144 vectors produced by pass 4 Test12= 4.04D-14 1.00D-09 XBig12= 7.33D-06 2.56D-04. 98 vectors produced by pass 5 Test12= 4.04D-14 1.00D-09 XBig12= 1.12D-08 5.63D-06. 24 vectors produced by pass 6 Test12= 4.04D-14 1.00D-09 XBig12= 1.73D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 4.04D-14 1.00D-09 XBig12= 2.45D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 845 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.899 -49.983 311.676 1.016 -10.425 277.366 409.933 -42.277 314.716 4.123 -12.421 278.715 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76881.800S 2024-09-17T22:49:21.000 -19.17673 -19.12116 -10.31315 -10.25365 -10.21108 -10.18680 -10.18076 -10.17808 -10.17717 -10.17118 -10.16766 -10.16296 -10.16198 -10.16084 -10.15101 -10.14983 -10.14818 -10.14778 -10.14623 -10.14504 -1.11276 -1.02786 -0.84207 -0.81748 -0.80178 -0.79641 -0.76513 -0.74133 -0.73132 -0.70188 -0.68077 -0.67385 -0.66544 -0.62781 -0.60235 -0.57765 -0.54991 -0.54096 -0.53634 -0.53519 -0.50987 -0.50153 -0.49379 -0.47401 -0.46706 -0.45760 -0.44889 -0.44274 -0.43632 -0.43073 -0.41912 -0.41518 -0.41292 -0.40657 -0.39297 -0.38535 -0.37840 -0.37647 -0.37408 -0.36744 -0.35808 -0.35338 -0.35207 -0.33811 -0.33016 -0.32811 -0.32576 -0.31434 -0.31101 -0.30922 -0.30374 -0.30049 -0.29369 -0.29213 -0.28501 -0.23800 -0.07326 -0.00100 0.00694 0.01319 0.01564 0.01919 0.02027 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5.24022 5.36339 5.64897 5.85030 23.54351 23.68920 23.83830 23.84533 23.85281 23.86672 23.88896 23.91032 23.92843 23.94433 23.96453 23.98172 23.98304 23.98882 24.00427 24.16224 24.24120 25.12039 49.89550 50.01310 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 O O C 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 -0.057319 -0.387311 0.273310 -0.430047 -0.012613 -0.479339 0.326374 -0.718937 -0.740371 -0.605169 -0.650512 -0.081129 0.204158 0.616002 -0.759846 -0.302145 -0.230653 -0.396563 1.336382 -1.391178 0.149201 0.146636 0.151315 0.143203 0.111083 0.141518 0.142026 0.130081 0.173116 0.166878 0.154080 0.146485 0.157389 0.143510 0.151800 0.145562 0.144767 0.147489 0.143653 0.172467 0.143779 0.172214 0.191222 0.177527 0.173649 0.222228 0.232012 0.212017 -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 20 O O C C C C C C C C C C C C C C C C C C -0.057319 -0.387311 0.422511 -0.132096 0.241673 -0.195795 0.456456 -0.378944 -0.282417 -0.164297 -0.214604 0.091338 0.347937 0.616002 -0.218883 -0.128496 -0.230653 0.057677 1.336382 -1.179161 -0.00000 1.65475835e+00 -7.60876128e-02 -5.27771883e-01 4.28898755e+02 -4.99828173e+01 3.11675902e+02 1.01551839e+00 -1.04248828e+01 2.77366132e+02 -5.9330 -0.0002 0.0005 0.0010 0.7931 6.9554 13.4952 20.2385 26.3835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2132 20.2216 26.3747 29.9086 45.4362 54.3887 74.3062 79.8618 96.7268 111.6275 117.5428 139.5570 148.6623 169.3783 200.1921 216.3240 235.0888 241.8549 251.2672 261.3524 271.5639 275.8872 304.2827 314.7296 322.3763 336.1026 367.7500 386.4758 405.2418 434.9230 443.9592 456.7645 465.3422 542.3188 571.0934 577.3710 655.1941 680.2414 729.4847 734.1069 739.8700 749.9780 791.1492 821.2679 841.5510 847.8466 869.2068 891.1929 906.2370 931.8163 936.8635 945.0038 949.8529 954.8252 965.8372 982.2570 993.5119 1001.8339 1007.1277 1033.0307 1041.1267 1048.0890 1053.0330 1057.2918 1058.6164 1112.1447 1127.8435 1144.4825 1158.2694 1176.0734 1185.1142 1206.1848 1234.8368 1261.9726 1276.9368 1292.5236 1293.4841 1302.8292 1328.5031 1333.1986 1342.5367 1348.9648 1357.0266 1363.0883 1374.8213 1383.9632 1385.4024 1392.9289 1393.8639 1401.5539 1407.9367 1410.0732 1419.9969 1462.2482 1464.4897 1468.7958 1472.2465 1475.1743 1478.6042 1480.0182 1481.7624 1483.7513 1483.9152 1486.7406 1491.8053 1498.0491 1613.6255 1659.2600 1690.0098 2211.8599 2982.8688 2989.4876 2994.9101 3005.3630 3007.5311 3010.4199 3011.6744 3013.9818 3017.7528 3025.8806 3035.0221 3036.9661 3058.5033 3064.5197 3070.1341 3074.4768 3075.1700 3076.1599 3079.7880 3083.1496 3086.8738 3093.7551 3126.1894 3137.0518 3146.9621 3172.3286 3179.3776 3441.7651 4.5730 4.2111 4.2552 2.7104 5.0234 3.6539 3.0044 6.6779 2.4232 1.7921 2.5228 1.7347 2.9776 2.0469 2.9479 3.7308 1.1147 1.8109 1.5142 1.4506 2.6327 2.3088 2.9491 2.9363 4.1527 3.4001 2.4934 2.3489 2.2831 3.1542 2.4023 2.3618 2.6836 3.3489 3.6078 2.4084 3.5470 1.2695 4.3327 1.3540 1.1646 3.2367 3.0002 1.7865 2.7590 1.6133 2.1825 1.9844 3.3245 1.5980 1.4261 1.8244 2.7734 2.0007 1.4613 2.0658 1.6416 1.3071 2.5571 1.9381 1.8651 2.1471 1.6208 2.1285 1.8438 2.0856 2.6819 2.2952 2.3458 1.9468 1.7343 1.3582 1.3930 2.1205 1.3173 1.2353 1.1129 1.2041 1.3410 1.2377 1.2855 1.4605 1.3922 1.3612 1.4118 1.3293 1.2055 1.2725 1.2831 1.3105 1.2352 1.4095 1.5274 1.0782 1.0930 1.0742 1.0549 1.0689 1.0774 1.0654 1.0557 1.0664 1.0919 1.0610 1.0504 1.0922 5.7390 6.5260 6.6645 5.7939 1.0700 1.0722 1.0747 1.0362 1.0656 1.0547 1.0391 1.0725 1.0578 1.0900 1.0456 1.0929 1.0992 1.1010 1.1003 1.1022 1.0599 1.1021 1.1013 1.0990 1.0960 1.0929 1.1052 1.0911 1.0866 1.0963 1.0893 1.1678 0.0005 0.0010 0.0017 0.0014 0.0061 0.0064 0.0098 0.0251 0.0134 0.0132 0.0205 0.0199 0.0388 0.0346 0.0696 0.1029 0.0363 0.0624 0.0563 0.0584 0.1144 0.1035 0.1609 0.1714 0.2543 0.2263 0.1987 0.2067 0.2209 0.3515 0.2790 0.2903 0.3424 0.5803 0.6933 0.4730 0.8971 0.3461 1.3584 0.4299 0.3756 1.0726 1.1064 0.7100 1.1512 0.6833 0.9715 0.9286 1.6086 0.8175 0.7375 0.9599 1.4743 1.0747 0.8031 1.1743 0.9547 0.7729 1.5281 1.2186 1.1911 1.3896 1.0589 1.4019 1.2174 1.5199 2.0100 1.7713 1.8542 1.5865 1.4351 1.1643 1.2514 1.9897 1.2655 1.2159 1.0970 1.2042 1.3945 1.2962 1.3651 1.5658 1.5105 1.4902 1.5722 1.5001 1.3632 1.4547 1.4688 1.5167 1.4426 1.6512 1.8146 1.3583 1.3811 1.3654 1.3472 1.3705 1.3878 1.3749 1.3657 1.3832 1.4166 1.3817 1.3774 1.4442 8.8043 10.5859 11.2149 16.7006 5.6092 5.6455 5.6795 5.5143 5.6788 5.6316 5.5529 5.7404 5.6759 5.8798 5.6746 5.9392 6.0585 6.0919 6.1104 6.1383 5.9057 6.1446 6.1547 6.1552 6.1532 6.1632 6.3639 6.3267 6.3401 6.5006 6.4874 8.1507 0.4747 0.4916 0.0304 0.0599 2.4146 0.1200 0.7765 2.4893 0.0346 0.0854 0.6724 1.6836 1.0362 0.3934 0.2715 2.2217 0.0568 3.1994 1.7453 0.4961 1.5351 2.6205 1.5187 1.5901 9.1047 13.5405 36.8286 1.8930 0.5442 3.2764 1.1864 3.1491 5.2239 10.3552 34.0576 2.1974 5.5785 88.2684 33.9626 56.8523 14.6202 4.0966 5.2367 8.8616 13.6670 12.0809 31.0824 68.6621 12.0057 17.9516 6.6401 2.8744 64.0789 1.4227 0.0258 18.2362 7.1174 79.6396 192.4645 137.4787 115.9331 124.0802 0.9945 24.3842 32.8472 178.0959 864.9879 15.3475 37.0767 8.8286 6.2648 10.1092 7.3759 40.5922 6.5605 4.3593 29.5991 0.4347 4.7215 9.4206 13.0507 2.0955 1.9027 1.3499 3.9998 1.4787 37.1173 38.9448 11.0012 5.7079 6.8395 1.1323 40.8923 6.1351 167.3256 0.3534 2.6552 2.6842 20.7870 2.9597 6.6344 29.5724 38.4479 10.4393 10.6577 29.5859 1337.2665 481.5679 192.5096 0.4385 8.3068 92.4565 25.6154 48.7231 136.3242 29.2063 75.5393 61.5658 36.9161 48.5821 16.7777 160.3456 50.5463 29.9657 147.2002 76.4563 12.8077 71.7959 114.8332 66.3509 17.7794 93.9512 0.8542 7.8713 32.7074 4.2573 3.7045 136.1273 0.10 0.04 0.06 0.03 -0.07 -0.03 0.02 0.03 0.04 -0.04 0.02 0.02 -0.05 0.01 0.01 -0.14 -0.02 -0.02 -0.13 -0.04 -0.04 0.06 -0.01 0.02 0.03 0.07 0.07 -0.07 -0.07 -0.11 -0.21 -0.06 -0.05 0.04 -0.05 -0.01 0.04 -0.06 -0.02 0.03 -0.07 -0.03 0.02 -0.10 -0.05 0.04 -0.05 -0.01 0.05 -0.04 0.00 0.12 0.09 0.09 0.06 0.17 0.05 0.01 0.24 0.01 0.02 0.04 0.05 -0.06 -0.00 0.00 -0.07 0.05 0.04 -0.05 0.04 0.05 -0.01 -0.02 -0.02 -0.19 -0.00 0.03 -0.16 -0.06 -0.06 -0.10 -0.00 0.00 0.10 -0.01 0.04 0.06 -0.02 0.01 0.00 0.10 0.08 0.07 0.08 0.08 0.02 0.06 0.06 -0.06 -0.08 -0.13 -0.09 -0.10 -0.16 -0.00 -0.06 -0.10 -0.21 -0.07 -0.06 -0.24 -0.09 -0.09 -0.26 -0.03 0.00 0.04 -0.05 -0.01 0.04 -0.06 -0.01 0.02 -0.11 -0.07 0.01 -0.11 -0.04 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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;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5095,.0959,.5374;3.1004,-1.6588,-.8301;-4.4549,-.5538,.0665;-3.7501,.3793,-.9392;-3.0858,1.6265,-.3422;-2.205,2.3604,-1.3596;-1.3492,3.4973,-.773;-3.4993,-1.0642,1.1802;-5.6917,.0932,.6992;-.266,2.963,.1759;-.7085,4.3214,-1.8966;-2.2165,-1.61,.6382;-1.0136,-1.0536,.861;.2494,-1.4705,.2584;.2575,-2.6929,-.6154;1.3341,-.6879,.5117;2.6824,-.85,-.0149;4.8909,.0884,.1031;5.6618,-.982,.7273;6.3111,-1.8488,1.2504;-4.7868,-1.4328,-.5003;-2.9815,-.2,-1.4642;-4.4768,.6826,-1.7028;-3.8468,2.3149,.0428;-2.4755,1.335,.5145;-2.8408,2.7631,-2.158;-1.5306,1.6373,-1.839;-2.0116,4.1602,-.1997;-4.026,-1.8502,1.7354;-3.2922,-.256,1.8881;-6.3971,.423,-.0699;-6.2124,-.6119,1.3548;-5.4185,.9659,1.3004;.3432,3.7807,.5739;.4019,2.2749,-.3552;-.6902,2.4226,1.0256;-.1072,5.1433,-1.4949;-.0487,3.693,-2.5062;-1.4671,4.7503,-2.5589;-2.3049,-2.4725,-.0182;-.9612,-.1775,1.5029;1.2625,-3.0179,-.8641;-.2781,-2.4826,-1.5474;-.2711,-3.5124,-.1226;1.2109,.1685,1.1643;5.28,1.061,.4048;4.9376,.0132,-.9851;6.8844,-2.6222,1.7097; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H28O2)] 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5095,.0959,.5374;3.1004,-1.6588,-.8301;-4.4549,-.5538,.0665;-3.7501,.3793,-.9392;-3.0858,1.6265,-.3422;-2.205,2.3604,-1.3596;-1.3492,3.4973,-.773;-3.4993,-1.0642,1.1802;-5.6917,.0932,.6992;-.266,2.963,.1759;-.7085,4.3214,-1.8966;-2.2165,-1.61,.6382;-1.0136,-1.0536,.861;.2494,-1.4705,.2584;.2575,-2.6929,-.6154;1.3341,-.6879,.5117;2.6824,-.85,-.0149;4.8909,.0884,.1031;5.6618,-.982,.7273;6.3111,-1.8488,1.2504;-4.7868,-1.4328,-.5003;-2.9815,-.2,-1.4642;-4.4768,.6826,-1.7028;-3.8468,2.3149,.0428;-2.4755,1.335,.5145;-2.8409,2.7631,-2.158;-1.5306,1.6373,-1.839;-2.0116,4.1602,-.1997;-4.026,-1.8502,1.7354;-3.2922,-.256,1.8881;-6.3971,.423,-.0699;-6.2124,-.6119,1.3548;-5.4185,.9659,1.3004;.3432,3.7807,.5739;.4019,2.2749,-.3552;-.6902,2.4226,1.0256;-.1072,5.1433,-1.4949;-.0487,3.693,-2.5062;-1.4671,4.7503,-2.5589;-2.3049,-2.4725,-.0182;-.9612,-.1775,1.5029;1.2625,-3.0179,-.8641;-.2781,-2.4826,-1.5474;-.2711,-3.5124,-.1226;1.2109,.1685,1.1643;5.28,1.061,.4048;4.9376,.0132,-.9851;6.8844,-2.6222,1.7097; 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 Kinoprene CONF139 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 16 16 12 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 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 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 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 628 A 608 A 608 944 628 76 76 1518.7345373751 48 48 48 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 -0.0487766277 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.261906 0.000000 8.004726 7.688136 0.000000 7.413688 7.148090 1.542367 0.000000 6.827520 7.021449 2.606754 1.534037 0.000000 6.432934 6.676959 3.948143 2.547248 1.532769 0.000000 6.074071 6.810873 5.173161 3.938772 2.588690 1.539223 0.000000 7.133223 6.924697 1.553682 2.576530 3.119052 4.455684 5.407890 0.000000 9.202674 9.094515 1.532580 2.556625 3.197853 4.640638 5.710752 2.525386 0.000000 4.754473 5.805577 5.470542 4.478609 3.163245 2.545721 1.536000 5.261309 6.160229 0.000000 6.447544 7.169907 6.454206 5.070305 3.915388 2.524620 1.533660 6.801458 7.031952 2.517167 0.000000 5.975563 5.516133 2.540282 2.966128 3.491750 4.444720 5.369260 1.495789 3.870693 4.993068 6.624299 0.000000 4.678078 4.488994 3.567002 3.575234 3.595069 4.243260 4.846962 2.506174 4.819366 4.142556 6.048746 1.343958 0.000000 3.627676 3.057578 4.796567 4.566361 4.590813 4.828805 5.319629 3.881682 6.159228 4.464062 6.253585 2.498818 1.460132 0.000000 4.436408 3.032749 5.219912 5.060072 5.469002 5.670413 6.397301 4.471103 6.699579 5.734879 7.195485 2.977388 2.546143 1.502609 0.000000 2.312440 2.421331 5.807646 5.393827 5.061773 5.031833 5.134880 4.893936 7.071623 4.000233 5.921593 3.670561 2.401539 1.361361 2.539565 0.000000 1.372533 1.222062 7.143877 6.613797 6.285886 6.000120 5.977263 6.299816 8.457271 4.823646 6.463890 5.000310 3.803790 2.525735 3.104334 1.456509 0.000000 1.448096 2.670067 9.367921 8.708515 8.135882 7.593023 7.164344 8.537268 10.599435 5.904389 7.298656 7.327086 6.061496 4.898813 5.451618 3.663403 2.402519 0.000000 2.414593 3.073157 10.147318 9.654776 9.190724 8.798514 8.453977 9.172724 11.404401 7.141784 8.694316 7.903811 6.677151 5.454673 5.825517 4.343054 3.073331 1.459299 0.000000 3.484168 3.830607 10.908085 10.535075 10.144824 9.851649 9.558080 9.842052 12.171462 8.219866 9.861575 8.552901 7.378068 6.154072 6.390631 5.163748 3.970731 2.662008 1.202824 0.000000 8.499589 7.897364 1.097310 2.133387 3.504004 4.668228 6.016480 2.148843 2.141623 6.341803 7.189832 2.816790 4.029162 5.093140 5.200617 6.248590 7.507618 9.815136 10.530176 11.242906 0.000000 6.799094 6.286501 2.153776 1.096307 2.146184 2.677628 4.100356 2.829736 3.480141 4.479816 5.079109 2.644515 3.163469 3.875545 4.174469 4.771471 5.882413 8.032129 8.951070 9.820465 2.389108 0.000000 8.315337 7.978623 2.158629 1.096925 2.162723 2.844971 4.309231 3.509794 2.755589 5.144046 5.242041 3.980712 4.645585 5.551493 5.915286 6.367864 7.513479 9.558732 10.557881 11.467805 2.453011 1.752696 0.000000 7.699586 8.050804 2.932561 2.172628 1.095962 2.159621 2.881206 3.582267 2.961528 3.641417 4.199526 4.291578 4.476922 5.581572 6.508193 6.006522 7.256008 9.017109 10.087187 11.044375 3.901827 3.056901 2.471603 0.000000 6.112013 6.470070 2.772424 2.156668 1.091456 2.153245 2.757095 2.692146 3.452573 2.765320 4.225388 2.959042 2.821822 3.919377 4.997038 4.313424 5.626588 7.482504 8.463469 9.374652 3.746060 2.554908 3.057366 1.750123 0.000000 7.396398 7.524295 4.307615 2.827493 2.156211 1.097282 2.163914 5.121093 4.839400 3.480973 2.653989 5.228142 5.198102 5.771639 6.461238 6.038827 6.939275 8.488055 9.728625 10.800310 4.913337 3.046568 2.685555 2.461011 3.052085 0.000000 5.781507 5.773039 4.121092 2.705251 2.158572 1.098927 2.151541 4.504390 5.112924 2.723300 2.807779 4.141542 3.846795 4.150361 4.842006 4.374801 5.221388 6.885232 8.073226 9.120871 4.671293 2.371001 3.100074 3.060259 2.554047 1.756718 0.000000 6.895307 7.771170 5.316243 4.226639 2.755692 2.149918 1.098562 5.604622 5.558026 2.149855 2.145586 5.834387 5.413372 6.084968 7.230983 5.933338 6.868045 8.019773 9.283500 10.367263 6.250946 4.642373 4.520030 2.613754 2.950745 2.544549 3.046962 0.000000 7.874377 7.576521 2.156366 3.492917 4.157851 5.533842 6.484821 1.096999 2.761406 6.303675 7.892113 2.129714 3.236297 4.539172 4.958291 5.619491 7.004701 9.270025 9.778730 10.348472 2.398211 3.748465 4.294167 4.499451 3.747030 6.151909 5.582644 6.627761 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2.602318 1.091736 2.108777 3.217348 9.843242 7.936437 9.465415 9.138863 7.677865 8.333158 6.723366 8.130560 9.550794 8.721062 11.378915 11.409923 10.647973 6.142690 5.107317 6.443559 7.213012 6.381045 8.120170 7.717947 6.404872 4.765282 5.809319 6.348547 4.304872 1.773912 0.000000 4.489149 4.658082 11.642975 11.363071 11.030327 10.810430 10.554896 10.513347 12.905611 9.201900 10.902828 9.219501 8.096907 6.888916 7.023332 5.998572 4.875695 3.728644 2.269456 1.066644 11.938050 10.643210 12.314460 11.929481 10.232167 11.770407 10.077167 11.348451 10.937705 10.449659 13.741894 13.254939 12.822045 9.223615 8.382715 9.126474 10.929568 10.282233 11.929953 9.351578 8.220338 6.195717 7.869563 7.439871 6.346222 4.224080 4.242350 0.000000 C18H28O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6202,.6333,-.5307;-3.5177,-.7453,1.2596;4.0284,-1.6432,.0944;3.6051,-.3448,.8111;3.1912,.8177,-.1002;2.554,1.9718,.6817;1.9302,3.0768,-.1897;2.9188,-2.2001,-.8397;5.3349,-1.4807,-.6902;.701,2.5694,-.9585;1.5529,4.2895,.67;1.5838,-2.2813,-.1699;.5185,-1.5473,-.5341;-.7654,-1.496,.1593;-.9845,-2.4113,1.3307;-1.6686,-.5845,-.2954;-2.9852,-.2949,.2561;-4.9413,1.0511,-.1098;-5.9623,.0561,-.4215;-6.8145,-.7488,-.6909;4.1963,-2.3936,.8772;2.763,-.5775,1.4733;4.4256,-.0229,1.4641;4.0581,1.1912,-.6571;2.4811,.4562,-.846;3.3095,2.4167,1.3415;1.7696,1.5712,1.3389;2.684,3.399,-.921;3.2279,-3.202,-1.1624;2.8486,-1.5814,-1.7395;6.1406,-1.1276,-.039;5.6495,-2.4317,-1.1313;5.2208,-.7586,-1.5045;.2601,3.3689,-1.5622;-.0661,2.2137,-.261;.9455,1.7436,-1.631;1.1203,5.0901,.0616;.8113,4.0085,1.427;2.4254,4.6955,1.1916;1.5235,-2.9377,.6949;.6178,-.8824,-1.3887;-2.0189,-2.4248,1.6584;-.3601,-2.0893,2.171;-.6768,-3.4287,1.0772;-1.4031,.0197,-1.1551;-5.1284,1.9717,-.6627;-4.9365,1.2772,.9582;-7.5686,-1.4663,-.924; 0.4440007 0.1472672 0.1184616 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= 608 RedAO= T EigKep= 1.71D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 6.04D-07 NBFU= 607 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= 620 620 620 620 620 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -853.443672330137 -853.443672330162 -0.000000000025 -853.443672330180 -0.000000000018 -853.443672330 3 8.494857713345e+02 -5.021187997617e+03 1.799556403123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414776442 LenY= 1414381430 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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0.61956 0.62231 0.62775 0.63095 0.63745 0.64398 0.64587 0.65767 0.66340 0.66586 0.66803 0.67045 0.67721 0.68258 0.68616 0.68880 0.69476 0.69607 0.70366 0.70806 0.71211 0.71439 0.71563 0.71880 0.72209 0.72655 0.72751 0.73238 0.73676 0.73706 0.74318 0.74519 0.75271 0.75930 0.76257 0.76940 0.77766 0.78183 0.78795 0.79095 0.79329 0.80184 0.80876 0.81246 0.81699 0.82227 0.82686 0.83863 0.84015 0.86185 0.86441 0.87311 0.88365 0.90292 0.90864 0.92220 0.93290 0.93625 0.94413 0.96217 0.98617 0.99025 0.99785 1.00628 1.01549 1.02395 1.03244 1.03417 1.03954 1.04795 1.06199 1.07108 1.07489 1.08407 1.09230 1.10459 1.11289 1.12394 1.13433 1.14085 1.15326 1.15926 1.16822 1.17680 1.18429 1.19294 1.20094 1.20974 1.21137 1.22859 1.23138 1.25619 1.26876 1.27077 1.28529 1.30065 1.32239 1.32743 1.34108 1.34544 1.36896 1.40014 1.40864 1.43048 1.44688 1.45060 1.45232 1.46454 1.46976 1.47862 1.48190 1.48921 1.49488 1.49723 1.50754 1.51610 1.52334 1.53340 1.53716 1.54636 1.55390 1.56242 1.56861 1.56989 1.58083 1.58484 1.58735 1.59766 1.60037 1.60434 1.60953 1.61675 1.61776 1.62559 1.62845 1.64069 1.64319 1.64610 1.65222 1.65706 1.66161 1.67282 1.68074 1.68979 1.69419 1.69730 1.71054 1.71285 1.72087 1.73156 1.74069 1.74527 1.75084 1.75976 1.76634 1.76928 1.77150 1.78109 1.78638 1.79090 1.79462 1.80030 1.80468 1.80902 1.81629 1.83037 1.83354 1.83776 1.84103 1.86028 1.87560 1.87734 1.90278 1.91617 1.93179 1.94163 1.94606 1.95754 1.96740 1.97991 1.99241 2.00190 2.00852 2.02171 2.03345 2.04441 2.05467 2.06666 2.07460 2.08228 2.08576 2.10507 2.11184 2.11754 2.13470 2.13667 2.14876 2.15849 2.17397 2.19273 2.19799 2.21079 2.22273 2.23253 2.24376 2.25589 2.27626 2.28404 2.31114 2.31430 2.32617 2.34074 2.35996 2.36955 2.37446 2.39653 2.40669 2.41174 2.42336 2.44224 2.45028 2.45192 2.45974 2.47266 2.47871 2.48920 2.50157 2.50813 2.51238 2.52193 2.52584 2.53518 2.54574 2.54811 2.55760 2.56578 2.57082 2.57503 2.58953 2.59296 2.59532 2.59871 2.60689 2.62081 2.62350 2.62836 2.63386 2.65138 2.65677 2.66176 2.66578 2.67608 2.67699 2.68192 2.69051 2.70490 2.72262 2.73168 2.73661 2.74523 2.75082 2.76098 2.76905 2.77579 2.78471 2.79773 2.80508 2.81817 2.82250 2.82633 2.83943 2.84196 2.85378 2.86273 2.87376 2.87926 2.89011 2.89766 2.91605 2.92103 2.94308 2.95125 2.95464 2.97109 2.97760 2.98369 3.00013 3.00186 3.01004 3.01880 3.02596 3.03865 3.04284 3.07012 3.07500 3.09921 3.11053 3.13870 3.14846 3.16554 3.17917 3.19332 3.19757 3.23646 3.25983 3.28348 3.31895 3.33703 3.35850 3.38513 3.40633 3.43859 3.49283 3.50902 3.53675 3.57778 3.60566 3.66035 3.68327 3.78909 3.79965 3.80613 3.81331 3.81707 3.82535 3.83846 3.84586 3.85276 3.86610 3.87169 3.87662 3.89101 3.95734 3.98557 4.00953 4.02273 4.07666 4.13777 4.14236 4.17718 4.21740 4.25651 4.30145 4.31517 4.34621 4.41028 4.43453 4.51779 5.02920 5.07236 5.24022 5.36339 5.64897 5.85030 23.54351 23.68920 23.83830 23.84533 23.85281 23.86672 23.88896 23.91032 23.92843 23.94433 23.96453 23.98172 23.98304 23.98882 24.00427 24.16224 24.24120 25.12039 49.89550 50.01310 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 O O C 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 -0.057319 -0.387311 0.273310 -0.430047 -0.012613 -0.479339 0.326374 -0.718937 -0.740371 -0.605169 -0.650512 -0.081129 0.204159 0.616002 -0.759846 -0.302145 -0.230653 -0.396564 1.336381 -1.391177 0.149201 0.146636 0.151315 0.143203 0.111083 0.141518 0.142026 0.130081 0.173116 0.166878 0.154080 0.146485 0.157389 0.143510 0.151800 0.145562 0.144767 0.147489 0.143653 0.172467 0.143779 0.172214 0.191222 0.177527 0.173649 0.222229 0.232012 0.212017 -0.00000 4.2060 -0.1934 -1.3415 4.4190 -123.7278 -118.8452 -130.0285 -9.7327 6.2779 -0.1327 0.4727 5.3553 -5.8280 -9.7327 6.2779 -0.1327 -58.7293 -20.6162 0.3753 -16.8312 -2.3153 -35.5122 14.0345 1.3199 2.0239 -18.1368 -8405.6922 -3009.6171 -626.3336 163.3860 265.5157 -66.1143 -53.2063 -10.0191 -12.1096 -1830.6197 -1704.6935 -609.7536 104.9214 16.3627 -18.9451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Kinoprene CONF139water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-853.4436723 RMSD=4.484e-10 Dipole=-1.6297416,0.4291594,0.4269857 Quadrupole=3.7013983,-0.2279114,-3.4734869,8.263927,2.43312,-2.0997341 PG=C01 [X(C18H28O2)] 0 3.5095162765 0.0958887116 0.5374073163 0 3.1004166915 -1.6587566337 -0.8300996881 0 -4.4548897531 -0.5538018536 0.0664776263 0 -3.7500964905 0.3793183088 -0.9392299344 0 -3.0858249135 1.6265273067 -0.342169112 0 -2.2050478617 2.3603858359 -1.3595501773 0 -1.3492260474 3.4973464837 -0.7729523964 0 -3.4993308704 -1.064185887 1.1801851918 0 -5.6917347338 0.0932303418 0.6992223536 0 -0.2659514231 2.9629673181 0.1758631778 0 -0.708488822 4.3214177235 -1.8965515907 0 -2.2164768358 -1.6100396272 0.6382308291 0 -1.013592099 -1.0535521168 0.8609716444 0 0.2493549741 -1.4704846633 0.2583782568 0 0.2575224315 -2.692888123 -0.6154055652 0 1.3341113145 -0.6879055757 0.5117113334 0 2.6823815266 -0.8499717448 -0.014900834 0 4.8909215546 0.0883946604 0.1030746377 0 5.6618354411 -0.981952072 0.7272572163 0 6.3111429141 -1.8488200669 1.2504450695 0 -4.7868220028 -1.4328274561 -0.500289195 0 -2.9815415279 -0.2000446349 -1.464160191 0 -4.4768383247 0.6825977761 -1.7028482465 0 -3.8467683023 2.3149164394 0.0428231531 0 -2.4755211997 1.3350424921 0.5144770473 0 -2.8408497965 2.7631129816 -2.1580452701 0 -1.5305762497 1.6373003242 -1.8390049724 0 -2.0116332753 4.1602298946 -0.1996800535 0 -4.025959305 -1.850191561 1.7354013876 0 -3.292221166 -0.2559500948 1.8881390492 0 -6.3970938473 0.4230394911 -0.0699068163 0 -6.2123612858 -0.6119014929 1.3548114135 0 -5.418522772 0.9658971024 1.3004033776 0 0.3431763872 3.7806727944 0.573896427 0 0.4018645982 2.2749417343 -0.3552478947 0 -0.6901802841 2.4225654362 1.0256424363 0 -0.1072436801 5.1432594261 -1.4948643553 0 -0.0487309226 3.6929818399 -2.5061866221 0 -1.4670931581 4.7503483629 -2.558900248 0 -2.3049016672 -2.4725197722 -0.0181933664 0 -0.9612482476 -0.177535639 1.5029355019 0 1.2625374803 -3.0179128797 -0.8641062961 0 -0.2781033348 -2.4826049045 -1.5473589944 0 -0.2711182899 -3.5124192261 -0.1225588901 0 1.2109070414 0.1685170203 1.1643298545 0 5.2799800702 1.0609552675 0.4047809727 0 4.9375521854 0.0131831081 -0.985068543 0 6.8844360743 -2.6222096385 1.7097197515 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H28O2)] 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5095,.0959,.5374;3.1004,-1.6588,-.8301;-4.4549,-.5538,.0665;-3.7501,.3793,-.9392;-3.0858,1.6265,-.3422;-2.205,2.3604,-1.3596;-1.3492,3.4973,-.773;-3.4993,-1.0642,1.1802;-5.6917,.0932,.6992;-.266,2.963,.1759;-.7085,4.3214,-1.8966;-2.2165,-1.61,.6382;-1.0136,-1.0536,.861;.2494,-1.4705,.2584;.2575,-2.6929,-.6154;1.3341,-.6879,.5117;2.6824,-.85,-.0149;4.8909,.0884,.1031;5.6618,-.982,.7273;6.3111,-1.8488,1.2504;-4.7868,-1.4328,-.5003;-2.9815,-.2,-1.4642;-4.4768,.6826,-1.7028;-3.8468,2.3149,.0428;-2.4755,1.335,.5145;-2.8409,2.7631,-2.158;-1.5306,1.6373,-1.839;-2.0116,4.1602,-.1997;-4.026,-1.8502,1.7354;-3.2922,-.256,1.8881;-6.3971,.423,-.0699;-6.2124,-.6119,1.3548;-5.4185,.9659,1.3004;.3432,3.7807,.5739;.4019,2.2749,-.3552;-.6902,2.4226,1.0256;-.1072,5.1433,-1.4949;-.0487,3.693,-2.5062;-1.4671,4.7503,-2.5589;-2.3049,-2.4725,-.0182;-.9612,-.1775,1.5029;1.2625,-3.0179,-.8641;-.2781,-2.4826,-1.5474;-.2711,-3.5124,-.1226;1.2109,.1685,1.1643;5.28,1.061,.4048;4.9376,.0132,-.9851;6.8844,-2.6222,1.7097; 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 Kinoprene CONF139 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 16 16 12 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 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 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 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 628 A 608 A 608 944 628 76 76 1518.7345373751 48 48 48 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 -0.0487766277 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.261906 0.000000 8.004726 7.688136 0.000000 7.413688 7.148090 1.542367 0.000000 6.827520 7.021449 2.606754 1.534037 0.000000 6.432934 6.676959 3.948143 2.547248 1.532769 0.000000 6.074071 6.810873 5.173161 3.938772 2.588690 1.539223 0.000000 7.133223 6.924697 1.553682 2.576530 3.119052 4.455684 5.407890 0.000000 9.202674 9.094515 1.532580 2.556625 3.197853 4.640638 5.710752 2.525386 0.000000 4.754473 5.805577 5.470542 4.478609 3.163245 2.545721 1.536000 5.261309 6.160229 0.000000 6.447544 7.169907 6.454206 5.070305 3.915388 2.524620 1.533660 6.801458 7.031952 2.517167 0.000000 5.975563 5.516133 2.540282 2.966128 3.491750 4.444720 5.369260 1.495789 3.870693 4.993068 6.624299 0.000000 4.678078 4.488994 3.567002 3.575234 3.595069 4.243260 4.846962 2.506174 4.819366 4.142556 6.048746 1.343958 0.000000 3.627676 3.057578 4.796567 4.566361 4.590813 4.828805 5.319629 3.881682 6.159228 4.464062 6.253585 2.498818 1.460132 0.000000 4.436408 3.032749 5.219912 5.060072 5.469002 5.670413 6.397301 4.471103 6.699579 5.734879 7.195485 2.977388 2.546143 1.502609 0.000000 2.312440 2.421331 5.807646 5.393827 5.061773 5.031833 5.134880 4.893936 7.071623 4.000233 5.921593 3.670561 2.401539 1.361361 2.539565 0.000000 1.372533 1.222062 7.143877 6.613797 6.285886 6.000120 5.977263 6.299816 8.457271 4.823646 6.463890 5.000310 3.803790 2.525735 3.104334 1.456509 0.000000 1.448096 2.670067 9.367921 8.708515 8.135882 7.593023 7.164344 8.537268 10.599435 5.904389 7.298656 7.327086 6.061496 4.898813 5.451618 3.663403 2.402519 0.000000 2.414593 3.073157 10.147318 9.654776 9.190724 8.798514 8.453977 9.172724 11.404401 7.141784 8.694316 7.903811 6.677151 5.454673 5.825517 4.343054 3.073331 1.459299 0.000000 3.484168 3.830607 10.908085 10.535075 10.144824 9.851649 9.558080 9.842052 12.171462 8.219866 9.861575 8.552901 7.378068 6.154072 6.390631 5.163748 3.970731 2.662008 1.202824 0.000000 8.499589 7.897364 1.097310 2.133387 3.504004 4.668228 6.016480 2.148843 2.141623 6.341803 7.189832 2.816790 4.029162 5.093140 5.200617 6.248590 7.507618 9.815136 10.530176 11.242906 0.000000 6.799094 6.286501 2.153776 1.096307 2.146184 2.677628 4.100356 2.829736 3.480141 4.479816 5.079109 2.644515 3.163469 3.875545 4.174469 4.771471 5.882413 8.032129 8.951070 9.820465 2.389108 0.000000 8.315337 7.978623 2.158629 1.096925 2.162723 2.844971 4.309231 3.509794 2.755589 5.144046 5.242041 3.980712 4.645585 5.551493 5.915286 6.367864 7.513479 9.558732 10.557881 11.467805 2.453011 1.752696 0.000000 7.699586 8.050804 2.932561 2.172628 1.095962 2.159621 2.881206 3.582267 2.961528 3.641417 4.199526 4.291578 4.476922 5.581572 6.508193 6.006522 7.256008 9.017109 10.087187 11.044375 3.901827 3.056901 2.471603 0.000000 6.112013 6.470070 2.772424 2.156668 1.091456 2.153245 2.757095 2.692146 3.452573 2.765320 4.225388 2.959042 2.821822 3.919377 4.997038 4.313424 5.626588 7.482504 8.463469 9.374652 3.746060 2.554908 3.057366 1.750123 0.000000 7.396398 7.524295 4.307615 2.827493 2.156211 1.097282 2.163914 5.121093 4.839400 3.480973 2.653989 5.228142 5.198102 5.771639 6.461238 6.038827 6.939275 8.488055 9.728625 10.800310 4.913337 3.046568 2.685555 2.461011 3.052085 0.000000 5.781507 5.773039 4.121092 2.705251 2.158572 1.098927 2.151541 4.504390 5.112924 2.723300 2.807779 4.141542 3.846795 4.150361 4.842006 4.374801 5.221388 6.885232 8.073226 9.120871 4.671293 2.371001 3.100074 3.060259 2.554047 1.756718 0.000000 6.895307 7.771170 5.316243 4.226639 2.755692 2.149918 1.098562 5.604622 5.558026 2.149855 2.145586 5.834387 5.413372 6.084968 7.230983 5.933338 6.868045 8.019773 9.283500 10.367263 6.250946 4.642373 4.520030 2.613754 2.950745 2.544549 3.046962 0.000000 7.874377 7.576521 2.156366 3.492917 4.157851 5.533842 6.484821 1.096999 2.761406 6.303675 7.892113 2.129714 3.236297 4.539172 4.958291 5.619491 7.004701 9.270025 9.778730 10.348472 2.398211 3.748465 4.294167 4.499451 3.747030 6.151909 5.582644 6.627761 0.000000 6.943479 7.086784 2.181505 2.933808 2.925849 4.309831 4.994384 1.094229 2.700577 4.738315 6.477025 2.133789 2.623622 4.083378 4.980671 4.846039 6.298436 8.382652 9.058138 9.755434 3.053434 3.367129 3.896072 3.212798 2.255040 5.068539 4.536452 5.049905 1.761620 0.000000 9.930598 9.752665 2.178297 2.786437 3.533697 4.794762 5.952025 3.488782 1.094470 6.640975 7.134018 4.702385 5.659412 6.918706 7.368208 7.832242 9.168449 11.294300 12.166645 12.977055 2.494483 3.741413 2.534018 3.177431 4.068413 4.741639 5.318565 5.763306 3.748199 3.732989 0.000000 9.781821 9.622763 2.179882 3.508260 4.203039 5.679860 6.712926 2.756010 1.094559 7.037712 8.074752 4.180533 5.240814 6.610076 7.076133 7.593803 9.002735 11.195542 11.896525 12.584873 2.479411 4.307485 3.746605 3.985424 4.296595 5.924354 6.097416 6.544906 2.541371 2.989709 1.770608 0.000000 9.002720 9.165161 2.181891 2.853713 2.928473 4.398451 5.221706 2.796245 1.094354 5.639315 6.607909 4.162574 4.865664 6.256725 7.019581 6.996797 8.405478 10.415769 11.264855 12.062760 3.065195 3.865373 3.160150 2.423174 3.068421 4.672820 5.042102 4.905192 3.171563 2.521805 1.769194 1.767085 0.000000 4.858464 6.257873 6.485876 5.532960 4.151815 3.499840 2.181399 6.213301 7.073407 1.094582 2.738890 5.967893 5.029211 5.261465 6.582459 4.577555 5.221248 5.876783 7.141026 8.231982 7.392655 5.572570 6.165564 4.470584 3.732251 4.317054 3.731901 2.507511 7.221155 5.589067 7.557740 7.929667 6.453522 0.000000 3.899052 4.793918 5.636285 4.601435 3.547477 2.794981 2.176021 5.359725 6.557723 1.096101 2.792233 4.789133 3.815964 3.798423 4.976731 3.224774 3.883514 5.014248 6.280642 7.382630 6.378954 4.336206 5.305971 4.267428 3.149473 3.742137 2.518422 3.066510 6.402590 5.008440 7.052432 7.416613 6.191259 1.770305 0.000000 4.825894 5.871081 4.894057 4.171171 2.871184 2.826276 2.196461 4.480251 5.527015 1.092762 3.484995 4.329154 3.495011 4.077654 5.455185 3.746587 4.813149 6.119492 7.213035 8.204499 5.828807 4.281067 4.981057 3.307804 2.152078 3.857100 3.086926 2.503424 5.466958 3.832618 6.145502 6.309582 4.955260 1.765320 1.766695 0.000000 6.533531 7.549730 7.334598 6.022810 4.750585 3.487618 2.184652 7.562706 7.842407 2.751398 1.094656 7.389588 6.691181 6.851469 7.893777 6.332956 6.774299 7.286064 8.702776 9.880364 8.132192 6.067407 6.247729 4.934374 4.914133 3.684767 3.799481 2.504106 8.642876 7.123220 7.992071 8.860868 7.312562 2.517795 3.128125 3.754324 0.000000 5.904546 6.431757 6.638374 5.209206 4.263466 2.782138 2.175698 6.937335 7.421344 2.788099 1.096297 6.535176 5.899008 5.864560 6.666947 5.496557 5.856954 6.648418 8.057340 9.234276 7.262717 4.984260 5.414416 4.777196 4.535813 2.963408 2.620462 3.064519 8.033442 6.739762 7.545177 8.451607 7.124730 3.106154 2.615418 3.807786 1.769040 0.000000 7.484501 8.057762 6.629747 5.190505 4.158419 2.773975 2.184838 7.205523 7.081787 3.480862 1.094609 7.158055 6.751774 7.041450 7.883733 6.844707 7.419815 8.321314 9.720068 10.888576 7.313696 5.291351 5.132055 4.285224 4.703923 2.448877 3.195833 2.492124 8.279852 6.940481 7.016096 8.160174 6.695528 3.745899 3.804829 4.344089 1.770803 1.769902 0.000000 6.380664 5.526198 2.882897 3.327142 4.185330 5.016591 6.092806 2.201403 4.309106 5.808571 7.227334 1.087467 2.110422 2.757679 2.640311 4.087550 5.244585 7.638904 8.139188 8.731247 2.733735 2.777194 4.184512 5.029972 3.848426 5.681378 4.561311 6.641710 2.534645 3.085787 5.013280 4.540406 4.822452 6.816546 5.475270 5.259161 8.062900 7.020956 7.702398 0.000000 4.582002 4.912656 3.796119 3.748591 3.342586 4.022674 4.339925 2.707800 4.805910 3.479557 5.644553 2.091741 1.087319 2.164763 3.507103 2.551799 4.004002 6.023140 6.716696 7.466232 4.497075 3.589672 4.834899 4.082949 2.357534 5.057974 3.845300 4.776863 3.499182 2.363888 5.690601 5.271129 4.606056 4.269901 3.365348 2.657407 6.166603 5.646827 6.406124 3.063689 0.000000 4.087654 2.286102 6.294982 6.055850 6.383690 6.418388 7.019845 5.538192 7.777217 6.260091 7.669202 4.042606 3.466320 2.163572 1.085149 2.706830 2.727100 4.873372 5.102097 5.597010 6.264153 5.129586 6.880240 7.440873 5.901000 7.206409 5.515698 7.917537 6.007430 5.995758 8.434504 8.160061 8.074182 7.009554 5.386465 6.081370 8.299331 7.032209 8.406491 3.706703 4.314609 0.000000 5.033979 3.550716 4.875479 4.540392 5.120620 5.215644 6.124282 4.452832 6.402301 5.711733 6.826558 3.048846 2.895374 2.136185 1.095286 3.171743 3.711925 6.004397 6.535190 7.186623 4.746255 3.539150 5.260424 6.187104 4.863563 5.870108 4.315943 6.996329 5.022239 5.083851 6.933086 6.865679 6.813650 6.641864 4.951539 5.554353 7.627959 6.253786 7.399495 2.538968 3.883855 1.768322 0.000000 5.267698 3.912023 5.127679 5.283546 5.863410 6.305559 7.121948 4.255860 6.561945 6.482261 8.044088 2.825291 2.750387 2.141379 1.092699 3.310127 3.977861 6.297891 6.505797 6.926678 4.985876 4.485322 6.146834 6.838894 5.363123 7.080186 5.572435 7.867966 4.507089 4.875916 7.281359 6.774511 6.969642 7.351979 5.831003 6.059540 8.765321 7.592690 8.697094 2.286604 3.773587 1.773846 1.758016 0.000000 2.383676 3.299534 5.816208 5.392676 4.780924 4.779436 4.624765 4.868896 6.918703 3.311666 5.504513 3.897051 2.556145 2.105150 3.502005 1.083767 2.143162 3.830821 4.617941 5.485387 6.427131 4.961998 6.390261 5.607574 3.920822 5.846951 4.323549 5.308395 5.641460 4.580637 7.711666 7.466609 6.678598 3.761547 2.720421 2.951966 5.792832 5.242254 6.482847 4.553498 2.225458 3.777639 4.074169 4.171543 0.000000 2.020764 3.697602 9.873681 9.154959 8.418105 7.799168 7.160268 9.066078 11.018245 5.867487 7.196423 7.961506 6.654946 5.633543 6.352732 4.317387 3.251968 1.090077 2.103158 3.200818 10.410505 8.563632 9.989032 9.219597 7.761118 8.684083 7.193777 7.945974 9.841028 8.798706 11.704116 11.652249 10.736347 5.638927 5.084036 6.154857 7.021114 6.617889 8.241239 8.378233 6.456991 5.864050 6.874588 7.211694 4.234468 0.000000 2.089033 2.488868 9.468114 8.695481 8.209189 7.527704 7.190825 8.776676 10.762202 6.093065 7.160270 7.513327 6.321543 5.072142 5.418685 3.964424 2.602318 1.091736 2.108777 3.217348 9.843242 7.936437 9.465415 9.138863 7.677865 8.333158 6.723366 8.130560 9.550794 8.721062 11.378915 11.409923 10.647973 6.142690 5.107317 6.443559 7.213012 6.381045 8.120170 7.717947 6.404872 4.765282 5.809319 6.348547 4.304872 1.773912 0.000000 4.489149 4.658082 11.642975 11.363071 11.030327 10.810430 10.554896 10.513347 12.905611 9.201900 10.902828 9.219501 8.096907 6.888916 7.023332 5.998572 4.875695 3.728644 2.269456 1.066644 11.938050 10.643210 12.314460 11.929481 10.232167 11.770407 10.077167 11.348451 10.937705 10.449659 13.741894 13.254939 12.822045 9.223615 8.382715 9.126474 10.929568 10.282233 11.929953 9.351578 8.220338 6.195717 7.869563 7.439871 6.346222 4.224080 4.242350 0.000000 C18H28O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6202,.6333,-.5307;-3.5177,-.7453,1.2596;4.0284,-1.6432,.0944;3.6051,-.3448,.8111;3.1912,.8177,-.1002;2.554,1.9718,.6817;1.9302,3.0768,-.1897;2.9188,-2.2001,-.8397;5.3349,-1.4807,-.6902;.701,2.5694,-.9585;1.5529,4.2895,.67;1.5838,-2.2813,-.1699;.5185,-1.5473,-.5341;-.7654,-1.496,.1593;-.9845,-2.4113,1.3307;-1.6686,-.5845,-.2954;-2.9852,-.2949,.2561;-4.9413,1.0511,-.1098;-5.9623,.0561,-.4215;-6.8145,-.7488,-.6909;4.1963,-2.3936,.8772;2.763,-.5775,1.4733;4.4256,-.0229,1.4641;4.0581,1.1912,-.6571;2.4811,.4562,-.846;3.3095,2.4167,1.3415;1.7696,1.5712,1.3389;2.684,3.399,-.921;3.2279,-3.202,-1.1624;2.8486,-1.5814,-1.7395;6.1406,-1.1276,-.039;5.6495,-2.4317,-1.1313;5.2208,-.7586,-1.5045;.2601,3.3689,-1.5622;-.0661,2.2137,-.261;.9455,1.7436,-1.631;1.1203,5.0901,.0616;.8113,4.0085,1.427;2.4254,4.6955,1.1916;1.5235,-2.9377,.6949;.6178,-.8824,-1.3887;-2.0189,-2.4248,1.6584;-.3601,-2.0893,2.171;-.6768,-3.4287,1.0772;-1.4031,.0197,-1.1551;-5.1284,1.9717,-.6627;-4.9365,1.2772,.9582;-7.5686,-1.4663,-.924; 0.4440007 0.1472672 0.1184616 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= 608 RedAO= T EigKep= 1.71D-06 NBF= 608 NBsUse= 607 1.00D-06 EigRej= 6.04D-07 NBFU= 607 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= 620 620 620 620 620 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -853.443672330138 -853.443672330166 -0.000000000028 -853.443672330206 -0.000000000040 -853.443672330 3 8.494857713345e+02 -5.021187997617e+03 1.799556403123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414776442 LenY= 1414381430 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 4.2261 293.38 0.9179 0.000 76 77 0.69925 -853.288366331 2 Singlet-A 4.6648 265.79 0.0062 0.000 71 77 0.22547 73 77 0.30568 75 77 0.57297 3 Singlet-A 5.3099 233.50 0.0003 0.000 71 77 0.10195 73 77 0.52765 74 77 -0.26356 75 77 -0.36921 4 Singlet-A 5.3660 231.05 0.0005 0.000 73 77 0.26575 74 77 0.64701 5 Singlet-A 5.5590 223.03 0.0252 0.000 71 77 0.49802 72 77 -0.41853 73 77 -0.21616 75 77 -0.13925 6 Singlet-A 5.6175 220.71 0.0331 0.000 71 77 0.42099 72 77 0.54061 7 Singlet-A 5.8040 213.62 0.0007 0.000 68 77 0.12902 69 77 -0.42776 70 77 0.52672 8 Singlet-A 5.8381 212.37 0.0021 0.000 69 77 0.12669 70 77 0.12557 76 78 0.62121 76 79 0.24189 76 84 -0.10535 9 Singlet-A 5.8570 211.69 0.0230 0.000 69 77 0.49551 70 77 0.42816 76 78 -0.18619 10 Singlet-A 5.9983 206.70 0.0140 0.000 68 77 0.66539 69 77 0.12378 PT27783.200S 2024-09-17T23:50:55.000 -19.17673 -19.12116 -10.31315 -10.25365 -10.21108 -10.18680 -10.18076 -10.17808 -10.17717 -10.17118 -10.16766 -10.16296 -10.16198 -10.16084 -10.15101 -10.14983 -10.14818 -10.14778 -10.14623 -10.14504 -1.11276 -1.02786 -0.84207 -0.81748 -0.80178 -0.79641 -0.76513 -0.74133 -0.73132 -0.70188 -0.68077 -0.67385 -0.66544 -0.62781 -0.60235 -0.57765 -0.54991 -0.54096 -0.53634 -0.53519 -0.50987 -0.50153 -0.49379 -0.47401 -0.46706 -0.45760 -0.44889 -0.44274 -0.43632 -0.43073 -0.41912 -0.41518 -0.41292 -0.40657 -0.39297 -0.38535 -0.37840 -0.37647 -0.37408 -0.36744 -0.35808 -0.35338 -0.35207 -0.33811 -0.33016 -0.32811 -0.32576 -0.31434 -0.31101 -0.30922 -0.30374 -0.30049 -0.29369 -0.29213 -0.28501 -0.23800 -0.07326 -0.00100 0.00694 0.01319 0.01564 0.01919 0.02027 0.02355 0.02820 0.03376 0.03621 0.03986 0.04010 0.04469 0.04720 0.05218 0.05801 0.05946 0.06159 0.06392 0.06826 0.07177 0.07370 0.07698 0.07901 0.08414 0.08772 0.09081 0.09373 0.09679 0.10042 0.10391 0.10537 0.10669 0.11003 0.11399 0.12078 0.12360 0.12766 0.13041 0.13104 0.13732 0.13955 0.14003 0.14237 0.14519 0.14799 0.15351 0.15613 0.16062 0.16314 0.16610 0.16882 0.17245 0.17778 0.18005 0.18058 0.18531 0.18783 0.18966 0.19435 0.19668 0.19838 0.19999 0.20333 0.20499 0.20589 0.20875 0.21170 0.21415 0.21865 0.22004 0.22120 0.22302 0.22745 0.22888 0.23290 0.23620 0.23789 0.24049 0.24170 0.24226 0.24993 0.25113 0.25487 0.25643 0.26102 0.26348 0.26388 0.26548 0.27071 0.27277 0.27569 0.27599 0.27991 0.28142 0.28638 0.28792 0.28980 0.29525 0.29975 0.30348 0.30415 0.30830 0.30921 0.31278 0.32111 0.32378 0.32949 0.33315 0.33591 0.33886 0.34398 0.34873 0.35022 0.35920 0.36510 0.37716 0.37953 0.38297 0.38515 0.39568 0.40044 0.40752 0.41527 0.42387 0.42707 0.43189 0.44190 0.44453 0.44979 0.45293 0.46103 0.47369 0.48303 0.48469 0.48965 0.49071 0.50346 0.51009 0.51888 0.52500 0.52730 0.53327 0.53731 0.54766 0.55623 0.56192 0.56435 0.57043 0.57325 0.57966 0.58462 0.59614 0.59929 0.60254 0.60578 0.61956 0.62231 0.62775 0.63095 0.63745 0.64398 0.64587 0.65767 0.66340 0.66586 0.66803 0.67045 0.67721 0.68258 0.68616 0.68880 0.69476 0.69607 0.70366 0.70806 0.71211 0.71439 0.71563 0.71880 0.72209 0.72655 0.72751 0.73238 0.73676 0.73706 0.74318 0.74519 0.75271 0.75930 0.76257 0.76940 0.77766 0.78183 0.78795 0.79095 0.79329 0.80184 0.80876 0.81246 0.81699 0.82227 0.82686 0.83863 0.84015 0.86185 0.86441 0.87311 0.88365 0.90292 0.90864 0.92220 0.93290 0.93625 0.94413 0.96217 0.98617 0.99025 0.99785 1.00628 1.01549 1.02395 1.03244 1.03417 1.03954 1.04795 1.06199 1.07108 1.07489 1.08407 1.09230 1.10459 1.11289 1.12394 1.13433 1.14085 1.15326 1.15926 1.16822 1.17680 1.18429 1.19294 1.20094 1.20974 1.21137 1.22859 1.23138 1.25619 1.26876 1.27077 1.28529 1.30065 1.32239 1.32743 1.34108 1.34544 1.36896 1.40014 1.40864 1.43048 1.44688 1.45060 1.45232 1.46454 1.46976 1.47862 1.48190 1.48921 1.49488 1.49723 1.50754 1.51610 1.52334 1.53340 1.53716 1.54636 1.55390 1.56242 1.56861 1.56989 1.58083 1.58484 1.58735 1.59766 1.60037 1.60434 1.60953 1.61675 1.61776 1.62559 1.62845 1.64069 1.64319 1.64610 1.65222 1.65706 1.66161 1.67282 1.68074 1.68979 1.69419 1.69730 1.71054 1.71285 1.72087 1.73156 1.74069 1.74527 1.75084 1.75976 1.76634 1.76928 1.77150 1.78109 1.78638 1.79090 1.79462 1.80030 1.80468 1.80902 1.81629 1.83037 1.83354 1.83776 1.84103 1.86028 1.87560 1.87734 1.90278 1.91617 1.93179 1.94163 1.94606 1.95754 1.96740 1.97991 1.99241 2.00190 2.00852 2.02171 2.03345 2.04441 2.05467 2.06666 2.07460 2.08228 2.08576 2.10507 2.11184 2.11754 2.13470 2.13667 2.14876 2.15849 2.17397 2.19273 2.19799 2.21079 2.22273 2.23253 2.24376 2.25589 2.27626 2.28404 2.31114 2.31430 2.32617 2.34074 2.35996 2.36955 2.37446 2.39653 2.40669 2.41174 2.42336 2.44224 2.45028 2.45192 2.45974 2.47266 2.47871 2.48920 2.50157 2.50813 2.51238 2.52193 2.52584 2.53518 2.54574 2.54811 2.55760 2.56578 2.57082 2.57503 2.58953 2.59296 2.59532 2.59871 2.60689 2.62081 2.62350 2.62836 2.63386 2.65138 2.65677 2.66176 2.66578 2.67608 2.67699 2.68192 2.69051 2.70490 2.72262 2.73168 2.73661 2.74523 2.75082 2.76098 2.76905 2.77579 2.78471 2.79773 2.80508 2.81817 2.82250 2.82633 2.83943 2.84196 2.85378 2.86273 2.87376 2.87926 2.89011 2.89766 2.91605 2.92103 2.94308 2.95125 2.95464 2.97109 2.97760 2.98369 3.00013 3.00186 3.01004 3.01880 3.02596 3.03865 3.04284 3.07012 3.07500 3.09921 3.11053 3.13870 3.14846 3.16554 3.17917 3.19332 3.19757 3.23646 3.25983 3.28348 3.31895 3.33703 3.35850 3.38513 3.40633 3.43859 3.49283 3.50902 3.53675 3.57778 3.60566 3.66035 3.68327 3.78909 3.79965 3.80613 3.81331 3.81707 3.82535 3.83846 3.84586 3.85276 3.86610 3.87169 3.87662 3.89101 3.95734 3.98557 4.00953 4.02273 4.07666 4.13777 4.14236 4.17718 4.21740 4.25651 4.30145 4.31517 4.34621 4.41028 4.43453 4.51779 5.02920 5.07236 5.24022 5.36339 5.64897 5.85030 23.54351 23.68920 23.83830 23.84533 23.85281 23.86672 23.88896 23.91032 23.92843 23.94433 23.96453 23.98172 23.98304 23.98882 24.00427 24.16224 24.24120 25.12039 49.89550 50.01310 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 O O C 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 -0.057319 -0.387311 0.273310 -0.430047 -0.012613 -0.479339 0.326374 -0.718937 -0.740371 -0.605169 -0.650512 -0.081129 0.204159 0.616002 -0.759846 -0.302145 -0.230653 -0.396564 1.336381 -1.391177 0.149201 0.146636 0.151315 0.143203 0.111083 0.141518 0.142026 0.130081 0.173116 0.166878 0.154080 0.146485 0.157389 0.143510 0.151800 0.145562 0.144767 0.147489 0.143653 0.172467 0.143779 0.172214 0.191222 0.177527 0.173649 0.222229 0.232012 0.212017 -0.00000 4.2060 -0.1934 -1.3415 4.4190 -123.7278 -118.8452 -130.0285 -9.7327 6.2779 -0.1327 0.4727 5.3553 -5.8280 -9.7327 6.2779 -0.1327 -58.7293 -20.6162 0.3753 -16.8312 -2.3153 -35.5122 14.0345 1.3199 2.0239 -18.1368 -8405.6922 -3009.6171 -626.3336 163.3860 265.5157 -66.1143 -53.2063 -10.0191 -12.1096 -1830.6197 -1704.6935 -609.7536 104.9214 16.3627 -18.9451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-17T00:00:00.000 0 Electronicspectrum Kinoprene CONF139 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-853.4436723 RMSD=4.544e-10 PG=C01 [X(C18H28O2)] 0 3.5095162765 0.0958887116 0.5374073163 0 3.1004166915 -1.6587566337 -0.8300996881 0 -4.4548897531 -0.5538018536 0.0664776263 0 -3.7500964905 0.3793183088 -0.9392299344 0 -3.0858249135 1.6265273067 -0.342169112 0 -2.2050478617 2.3603858359 -1.3595501773 0 -1.3492260474 3.4973464837 -0.7729523964 0 -3.4993308704 -1.064185887 1.1801851918 0 -5.6917347338 0.0932303418 0.6992223536 0 -0.2659514231 2.9629673181 0.1758631778 0 -0.708488822 4.3214177235 -1.8965515907 0 -2.2164768358 -1.6100396272 0.6382308291 0 -1.013592099 -1.0535521168 0.8609716444 0 0.2493549741 -1.4704846633 0.2583782568 0 0.2575224315 -2.692888123 -0.6154055652 0 1.3341113145 -0.6879055757 0.5117113334 0 2.6823815266 -0.8499717448 -0.014900834 0 4.8909215546 0.0883946604 0.1030746377 0 5.6618354411 -0.981952072 0.7272572163 0 6.3111429141 -1.8488200669 1.2504450695 0 -4.7868220028 -1.4328274561 -0.500289195 0 -2.9815415279 -0.2000446349 -1.464160191 0 -4.4768383247 0.6825977761 -1.7028482465 0 -3.8467683023 2.3149164394 0.0428231531 0 -2.4755211997 1.3350424921 0.5144770473 0 -2.8408497965 2.7631129816 -2.1580452701 0 -1.5305762497 1.6373003242 -1.8390049724 0 -2.0116332753 4.1602298946 -0.1996800535 0 -4.025959305 -1.850191561 1.7354013876 0 -3.292221166 -0.2559500948 1.8881390492 0 -6.3970938473 0.4230394911 -0.0699068163 0 -6.2123612858 -0.6119014929 1.3548114135 0 -5.418522772 0.9658971024 1.3004033776 0 0.3431763872 3.7806727944 0.573896427 0 0.4018645982 2.2749417343 -0.3552478947 0 -0.6901802841 2.4225654362 1.0256424363 0 -0.1072436801 5.1432594261 -1.4948643553 0 -0.0487309226 3.6929818399 -2.5061866221 0 -1.4670931581 4.7503483629 -2.558900248 0 -2.3049016672 -2.4725197722 -0.0181933664 0 -0.9612482476 -0.177535639 1.5029355019 0 1.2625374803 -3.0179128797 -0.8641062961 0 -0.2781033348 -2.4826049045 -1.5473589944 0 -0.2711182899 -3.5124192261 -0.1225588901 0 1.2109070414 0.1685170203 1.1643298545 0 5.2799800702 1.0609552675 0.4047809727 0 4.9375521854 0.0131831081 -0.985068543 0 6.8844360743 -2.6222096385 1.7097197515 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H28O2)] 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5095,.0959,.5374;3.1004,-1.6588,-.8301;-4.4549,-.5538,.0665;-3.7501,.3793,-.9392;-3.0858,1.6265,-.3422;-2.205,2.3604,-1.3596;-1.3492,3.4973,-.773;-3.4993,-1.0642,1.1802;-5.6917,.0932,.6992;-.266,2.963,.1759;-.7085,4.3214,-1.8966;-2.2165,-1.61,.6382;-1.0136,-1.0536,.861;.2494,-1.4705,.2584;.2575,-2.6929,-.6154;1.3341,-.6879,.5117;2.6824,-.85,-.0149;4.8909,.0884,.1031;5.6618,-.982,.7273;6.3111,-1.8488,1.2504;-4.7868,-1.4328,-.5003;-2.9815,-.2,-1.4642;-4.4768,.6826,-1.7028;-3.8468,2.3149,.0428;-2.4755,1.335,.5145;-2.8409,2.7631,-2.158;-1.5306,1.6373,-1.839;-2.0116,4.1602,-.1997;-4.026,-1.8502,1.7354;-3.2922,-.256,1.8881;-6.3971,.423,-.0699;-6.2124,-.6119,1.3548;-5.4185,.9659,1.3004;.3432,3.7807,.5739;.4019,2.2749,-.3552;-.6902,2.4226,1.0256;-.1072,5.1433,-1.4949;-.0487,3.693,-2.5062;-1.4671,4.7503,-2.5589;-2.3049,-2.4725,-.0182;-.9612,-.1775,1.5029;1.2625,-3.0179,-.8641;-.2781,-2.4826,-1.5474;-.2711,-3.5124,-.1226;1.2109,.1685,1.1643;5.28,1.061,.4048;4.9376,.0132,-.9851;6.8844,-2.6222,1.7097; 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 Kinoprene CONF139 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 16 16 12 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 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 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 0 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1152 A 1032 A 1032 1468 1152 76 76 1518.7345373751 48 48 48 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 -0.0487766277 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.261906 0.000000 8.004726 7.688136 0.000000 7.413688 7.148090 1.542367 0.000000 6.827520 7.021449 2.606754 1.534037 0.000000 6.432934 6.676959 3.948143 2.547248 1.532769 0.000000 6.074071 6.810873 5.173161 3.938772 2.588690 1.539223 0.000000 7.133223 6.924697 1.553682 2.576530 3.119052 4.455684 5.407890 0.000000 9.202674 9.094515 1.532580 2.556625 3.197853 4.640638 5.710752 2.525386 0.000000 4.754473 5.805577 5.470542 4.478609 3.163245 2.545721 1.536000 5.261309 6.160229 0.000000 6.447544 7.169907 6.454206 5.070305 3.915388 2.524620 1.533660 6.801458 7.031952 2.517167 0.000000 5.975563 5.516133 2.540282 2.966128 3.491750 4.444720 5.369260 1.495789 3.870693 4.993068 6.624299 0.000000 4.678078 4.488994 3.567002 3.575234 3.595069 4.243260 4.846962 2.506174 4.819366 4.142556 6.048746 1.343958 0.000000 3.627676 3.057578 4.796567 4.566361 4.590813 4.828805 5.319629 3.881682 6.159228 4.464062 6.253585 2.498818 1.460132 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2.602318 1.091736 2.108777 3.217348 9.843242 7.936437 9.465415 9.138863 7.677865 8.333158 6.723366 8.130560 9.550794 8.721062 11.378915 11.409923 10.647973 6.142690 5.107317 6.443559 7.213012 6.381045 8.120170 7.717947 6.404872 4.765282 5.809319 6.348547 4.304872 1.773912 0.000000 4.489149 4.658082 11.642975 11.363071 11.030327 10.810430 10.554896 10.513347 12.905611 9.201900 10.902828 9.219501 8.096907 6.888916 7.023332 5.998572 4.875695 3.728644 2.269456 1.066644 11.938050 10.643210 12.314460 11.929481 10.232167 11.770407 10.077167 11.348451 10.937705 10.449659 13.741894 13.254939 12.822045 9.223615 8.382715 9.126474 10.929568 10.282233 11.929953 9.351578 8.220338 6.195717 7.869563 7.439871 6.346222 4.224080 4.242350 0.000000 C18H28O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:48nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6202,.6333,-.5307;-3.5177,-.7453,1.2596;4.0284,-1.6432,.0944;3.6051,-.3448,.8111;3.1912,.8177,-.1002;2.554,1.9718,.6817;1.9302,3.0768,-.1897;2.9188,-2.2001,-.8397;5.3349,-1.4807,-.6902;.701,2.5694,-.9585;1.5529,4.2895,.67;1.5838,-2.2813,-.1699;.5185,-1.5473,-.5341;-.7654,-1.496,.1593;-.9845,-2.4113,1.3307;-1.6686,-.5845,-.2954;-2.9852,-.2949,.2561;-4.9413,1.0511,-.1098;-5.9623,.0561,-.4215;-6.8145,-.7488,-.6909;4.1963,-2.3936,.8772;2.763,-.5775,1.4733;4.4256,-.0229,1.4641;4.0581,1.1912,-.6571;2.4811,.4562,-.846;3.3095,2.4167,1.3415;1.7696,1.5712,1.3389;2.684,3.399,-.921;3.2279,-3.202,-1.1624;2.8486,-1.5814,-1.7395;6.1406,-1.1276,-.039;5.6495,-2.4317,-1.1313;5.2208,-.7586,-1.5045;.2601,3.3689,-1.5622;-.0661,2.2137,-.261;.9455,1.7436,-1.631;1.1203,5.0901,.0616;.8113,4.0085,1.427;2.4254,4.6955,1.1916;1.5235,-2.9377,.6949;.6178,-.8824,-1.3887;-2.0189,-2.4248,1.6584;-.3601,-2.0893,2.171;-.6768,-3.4287,1.0772;-1.4031,.0197,-1.1551;-5.1284,1.9717,-.6627;-4.9365,1.2772,.9582;-7.5686,-1.4663,-.924; 0.4440007 0.1472672 0.1184616 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= 1032 RedAO= T EigKep= 1.10D-06 NBF= 1032 NBsUse= 1031 1.00D-06 EigRej= 3.55D-07 NBFU= 1031 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= 1119 1119 1119 1119 1119 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -853.450839540645 -853.498093399996 -0.047253859351 -853.498135946259 -0.000042546263 -853.498267058063 -0.000131111804 -853.498280494831 -0.000013436768 -853.498284027592 -0.000003532761 -853.498284166846 -0.000000139254 -853.498284183290 -0.000000016444 -853.498284184256 -0.000000000966 -853.498284184471 -0.000000000215 -853.498284184488 -0.000000000017 -853.498284184 11 8.492688685341e+02 -5.021222415408e+03 1.799753111860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412903154 LenY= 1411574898 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. PT22730.400S 2024-09-18T00:39:57.000 -19.17603 -19.11939 -10.30975 -10.25173 -10.20986 -10.18670 -10.17958 -10.17688 -10.17649 -10.16988 -10.16682 -10.16188 -10.16118 -10.15941 -10.15009 -10.14900 -10.14726 -10.14671 -10.14518 -10.14396 -1.10873 -1.02409 -0.84051 -0.81653 -0.80050 -0.79493 -0.76380 -0.73982 -0.73012 -0.70040 -0.67978 -0.67343 -0.66491 -0.62626 -0.60177 -0.57597 -0.54951 -0.54001 -0.53570 -0.53400 -0.50841 -0.50006 -0.49245 -0.47287 -0.46643 -0.45684 -0.44766 -0.44235 -0.43520 -0.43025 -0.41810 -0.41455 -0.41219 -0.40605 -0.39263 -0.38437 -0.37779 -0.37594 -0.37363 -0.36702 -0.35760 -0.35297 -0.35173 -0.33777 -0.32971 -0.32735 -0.32545 -0.31424 -0.31069 -0.30909 -0.30308 -0.30018 -0.29297 -0.29173 -0.28420 -0.23774 -0.07274 -0.00121 0.00597 0.01144 0.01406 0.01819 0.01942 0.02227 0.02800 0.03223 0.03463 0.03840 0.03874 0.04319 0.04589 0.05094 0.05623 0.05771 0.05993 0.06183 0.06687 0.07072 0.07207 0.07519 0.07728 0.08229 0.08584 0.08909 0.09215 0.09400 0.09842 0.10155 0.10367 0.10462 0.10717 0.11119 0.11885 0.12125 0.12498 0.12814 0.12854 0.13399 0.13741 0.13763 0.13934 0.14265 0.14552 0.15067 0.15338 0.15786 0.16041 0.16162 0.16562 0.16915 0.17428 0.17581 0.17669 0.17838 0.18203 0.18327 0.18895 0.18987 0.19376 0.19471 0.19687 0.19869 0.20042 0.20248 0.20624 0.20729 0.20982 0.21281 0.21460 0.21642 0.21903 0.22166 0.22652 0.22794 0.23116 0.23250 0.23339 0.23592 0.24185 0.24366 0.24753 0.24981 0.25025 0.25286 0.25445 0.25648 0.26222 0.26291 0.26691 0.26806 0.27081 0.27206 0.27657 0.27837 0.27883 0.28259 0.28566 0.28859 0.29250 0.29459 0.29728 0.30118 0.30320 0.30914 0.31130 0.31575 0.31993 0.32180 0.32571 0.33234 0.33419 0.33689 0.33956 0.34251 0.34783 0.34980 0.35459 0.35933 0.36225 0.36694 0.37128 0.37409 0.37717 0.38094 0.38140 0.38657 0.38877 0.39413 0.39611 0.39937 0.40132 0.40639 0.40730 0.41094 0.41948 0.42115 0.42390 0.42647 0.43186 0.43693 0.43817 0.43925 0.44357 0.45163 0.45642 0.46125 0.46738 0.46881 0.47006 0.47235 0.47733 0.48016 0.48063 0.48753 0.49143 0.49458 0.50093 0.50412 0.50963 0.51554 0.52231 0.52398 0.52732 0.53111 0.53626 0.53823 0.54088 0.54344 0.55095 0.55301 0.55401 0.56143 0.56690 0.56785 0.57028 0.57296 0.57774 0.58285 0.58471 0.58541 0.59066 0.59446 0.59685 0.59804 0.60314 0.60392 0.61293 0.61441 0.61843 0.62129 0.62282 0.62458 0.63170 0.63494 0.63739 0.64132 0.64460 0.64553 0.65150 0.65508 0.65885 0.66207 0.67003 0.67669 0.67764 0.67913 0.67952 0.68952 0.69370 0.69497 0.69990 0.70038 0.71070 0.71344 0.71384 0.71869 0.72102 0.72662 0.72815 0.73376 0.73719 0.74048 0.74576 0.74990 0.75358 0.75799 0.76063 0.76661 0.77301 0.77575 0.77977 0.78573 0.78776 0.79385 0.79584 0.80504 0.80728 0.81072 0.81290 0.82035 0.82797 0.83156 0.83654 0.83903 0.84712 0.85387 0.85900 0.86228 0.86890 0.87212 0.87947 0.88102 0.88561 0.89203 0.89417 0.89751 0.91645 0.91972 0.92882 0.93464 0.94049 0.94812 0.95380 0.96055 0.96463 0.96906 0.97230 0.98411 0.98634 1.00040 1.00433 1.00783 1.01544 1.02334 1.02649 1.03120 1.03601 1.03931 1.04374 1.05322 1.05472 1.05918 1.06184 1.06665 1.07657 1.08306 1.09068 1.09364 1.09579 1.10163 1.10503 1.11340 1.11897 1.12182 1.12252 1.12642 1.13030 1.13368 1.13934 1.14310 1.14626 1.14891 1.15046 1.15731 1.16084 1.16777 1.17167 1.17673 1.17923 1.18491 1.19284 1.19976 1.20414 1.20704 1.21069 1.21421 1.21889 1.22287 1.22579 1.23200 1.23446 1.23525 1.23919 1.24157 1.24968 1.25696 1.25901 1.26075 1.26626 1.26941 1.27745 1.28522 1.29353 1.29566 1.30451 1.30608 1.31059 1.31594 1.32143 1.32985 1.33112 1.33636 1.34481 1.35229 1.35911 1.36234 1.36934 1.37440 1.37797 1.38537 1.38862 1.39260 1.39793 1.39959 1.40884 1.41103 1.41577 1.42002 1.42541 1.42864 1.43370 1.44238 1.44389 1.44923 1.45292 1.45506 1.46189 1.46325 1.46612 1.47289 1.48308 1.48443 1.48977 1.49383 1.49745 1.50079 1.50835 1.51060 1.51540 1.52827 1.52947 1.53233 1.53484 1.53788 1.55048 1.55294 1.55849 1.56199 1.56671 1.56787 1.57210 1.58262 1.58728 1.59656 1.59863 1.60142 1.60527 1.60931 1.61798 1.62135 1.62960 1.63278 1.63668 1.64922 1.65512 1.66030 1.66537 1.66699 1.68410 1.68806 1.69365 1.70620 1.70733 1.72376 1.72956 1.73700 1.74267 1.74861 1.75496 1.75661 1.76530 1.77640 1.77887 1.78642 1.78781 1.79293 1.80905 1.81841 1.83203 1.84131 1.84767 1.85845 1.87213 1.87463 1.88695 1.89150 1.89645 1.91555 1.92053 1.92583 1.93691 1.94686 1.95362 1.95698 1.96370 1.96934 1.97879 1.98137 1.99260 1.99975 2.00842 2.01255 2.02775 2.03763 2.04043 2.05250 2.05731 2.07476 2.07550 2.08842 2.09873 2.10361 2.11118 2.11676 2.12033 2.12885 2.13373 2.15152 2.16005 2.16318 2.16980 2.18356 2.18484 2.20629 2.21671 2.22772 2.23743 2.24923 2.25105 2.26375 2.28532 2.28897 2.29890 2.31329 2.33134 2.33844 2.35861 2.36605 2.38417 2.40079 2.40883 2.41191 2.43084 2.43598 2.44513 2.45406 2.45618 2.47065 2.48001 2.48964 2.51739 2.53675 2.54218 2.54639 2.57910 2.59186 2.62501 2.65153 2.67720 2.68343 2.70255 2.72090 2.73219 2.74307 2.75258 2.75610 2.76775 2.77197 2.77920 2.78394 2.78885 2.80269 2.80842 2.81953 2.82503 2.82686 2.83135 2.84177 2.84969 2.85463 2.86284 2.87336 2.87714 2.88339 2.88725 2.90100 2.90710 2.91758 2.92411 2.92932 2.93586 2.93817 2.94765 2.95557 2.96022 2.96681 2.97065 2.97640 2.99001 3.00424 3.00968 3.01448 3.01909 3.02541 3.03750 3.03990 3.04761 3.05587 3.06342 3.06677 3.07362 3.07567 3.08796 3.09026 3.09521 3.10556 3.10750 3.11928 3.12734 3.13106 3.13486 3.14405 3.14866 3.15778 3.16493 3.16811 3.17288 3.17925 3.18512 3.18697 3.19475 3.19635 3.20203 3.21224 3.21375 3.22032 3.22513 3.23195 3.24195 3.24728 3.25525 3.26539 3.26817 3.27601 3.28185 3.29128 3.29766 3.30090 3.30565 3.30953 3.31665 3.31977 3.32934 3.33690 3.34139 3.34434 3.36181 3.36506 3.36883 3.38555 3.39177 3.39816 3.40374 3.41648 3.42426 3.43882 3.44239 3.44612 3.45280 3.45926 3.46656 3.48050 3.49655 3.51628 3.52512 3.53718 3.54720 3.54861 3.56065 3.56902 3.57583 3.59753 3.60115 3.60584 3.62934 3.63495 3.64197 3.66425 3.66920 3.67494 3.69125 3.70125 3.71212 3.71288 3.72106 3.72246 3.74432 3.75331 3.75556 3.77906 3.79076 3.79531 3.81688 3.82012 3.82515 3.83305 3.84034 3.85270 3.86115 3.87089 3.88889 3.89410 3.89639 3.90469 3.91326 3.94490 3.94663 3.95752 3.96317 3.97186 3.97678 3.97846 3.98390 4.00046 4.00673 4.00817 4.02610 4.03753 4.04961 4.06558 4.07473 4.07842 4.12640 4.13505 4.14600 4.16848 4.17588 4.18692 4.20929 4.21579 4.23204 4.24329 4.25018 4.27531 4.29030 4.29323 4.30706 4.31064 4.32122 4.33345 4.33389 4.33659 4.34879 4.35234 4.35928 4.36433 4.36830 4.37024 4.37822 4.38413 4.39218 4.39947 4.40229 4.40819 4.41370 4.41856 4.43253 4.44077 4.45230 4.47320 4.47537 4.47704 4.48863 4.49541 4.50159 4.52043 4.52789 4.52862 4.53444 4.53896 4.55476 4.55941 4.57444 4.57746 4.58862 4.58961 4.60356 4.60784 4.60966 4.61660 4.61797 4.62714 4.63578 4.64746 4.65309 4.66169 4.67038 4.68317 4.68931 4.70129 4.70783 4.71769 4.73306 4.74109 4.74753 4.75420 4.76302 4.77224 4.77876 4.80798 4.81646 4.82325 4.82561 4.83376 4.84731 4.89443 4.91342 4.91826 4.94706 4.94900 4.95963 4.98242 5.01523 5.07716 5.09370 5.12341 5.15030 5.18927 5.22076 5.26466 5.27141 5.31564 5.36203 5.36931 5.39858 5.41000 5.45153 5.48868 5.49222 5.50261 5.51311 5.54083 5.55870 5.56112 5.60398 5.61233 5.63505 5.65785 5.66154 5.70081 5.70521 5.72104 5.75948 5.78804 5.79731 5.80407 5.81255 5.81873 5.82688 5.83155 5.83873 5.84300 5.84990 5.85660 5.87570 5.88220 5.90229 5.90765 5.94106 5.94543 5.97119 6.00631 6.04224 6.10944 6.20208 6.31018 6.32638 6.40644 6.58057 6.92909 6.99330 7.00333 7.03239 7.11672 7.12212 7.12765 7.15905 7.17924 7.18566 7.20475 7.21497 7.22622 7.22867 7.26019 7.27424 7.28441 7.30137 7.30897 7.32118 7.32580 7.33570 7.34238 7.35078 7.35641 7.36093 7.36878 7.38781 7.39493 7.40376 7.41717 7.43866 7.46322 7.49977 7.51920 7.51951 7.53379 7.54140 7.57824 7.59373 7.59766 7.62873 7.65119 7.65539 7.67015 7.70108 7.70423 7.74895 7.76112 7.77900 7.79401 7.80065 7.81259 7.84124 7.84659 7.90199 7.92622 7.93750 7.97479 7.98198 7.99982 8.01022 8.02914 8.04719 8.08633 8.09463 8.10757 8.11507 8.15185 8.16337 8.17813 8.20641 8.24420 8.28683 8.29429 8.31024 8.35504 8.35996 8.38759 8.42003 8.42596 8.45524 8.47791 8.50904 8.53827 8.58295 8.67273 8.69066 8.71071 8.75322 8.81845 8.87309 14.39456 14.41556 14.45008 14.49482 14.53206 14.67374 14.78855 14.93772 15.06277 15.18502 23.96112 24.24872 24.27806 24.34094 24.39176 24.41928 24.44746 24.48459 24.52216 24.54169 24.54908 24.55527 24.64352 24.65826 25.08688 25.62021 25.73663 27.01939 50.20881 50.47130 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 O O C 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 -0.613617 -0.791988 -0.185977 -0.148438 -0.387353 -0.478255 0.198827 -0.238094 -0.505954 -0.694082 -0.474693 -0.182208 -0.104075 0.663049 -0.663720 -0.412300 0.634735 -0.120284 0.292267 -0.389852 0.122113 0.172095 0.146807 0.141508 0.178097 0.135739 0.172317 0.119351 0.153452 0.159853 0.148540 0.147461 0.174264 0.153341 0.198499 0.170023 0.144827 0.155996 0.149713 0.153510 0.148071 0.177417 0.187483 0.178885 0.162578 0.189115 0.203315 0.257642 -0.00000 4.2367 -0.1713 -1.4053 4.4669 -123.9806 -118.7051 -129.7659 -9.7080 6.4101 -0.1896 0.1700 5.4454 -5.6154 -9.7080 6.4101 -0.1896 -55.8396 -21.0644 0.2741 -16.7841 -2.1345 -35.5928 13.5959 1.2481 1.5954 -18.1032 -8425.2709 -3009.8339 -625.7247 164.2000 265.7329 -66.1138 -53.9115 -10.2521 -12.1816 -1828.5600 -1701.7893 -609.4168 102.0441 16.0439 -18.9009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-18T00:00:00.000 0 Single Point Kinoprene CONF139 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-853.4982842 RMSD=4.878e-09 Dipole=-1.63957,0.4467168,0.4481325 Quadrupole=3.4829397,-0.1505292,-3.3324105,8.3380044,2.5214667,-2.0579692 PG=C01 [X(C18H28O2)] 0 3.5095162765 0.0958887116 0.5374073163 0 3.1004166915 -1.6587566337 -0.8300996881 0 -4.4548897531 -0.5538018536 0.0664776263 0 -3.7500964905 0.3793183088 -0.9392299344 0 -3.0858249135 1.6265273067 -0.342169112 0 -2.2050478617 2.3603858359 -1.3595501773 0 -1.3492260474 3.4973464837 -0.7729523964 0 -3.4993308704 -1.064185887 1.1801851918 0 -5.6917347338 0.0932303418 0.6992223536 0 -0.2659514231 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