Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF270 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2349,2.9836,-1.0066;-1.9132,3.5453,.4358;-.1751,4.3853,1.3286;4.2863,-2.1938,.067;4.8194,-2.5289,-.6608;3.4536,.2424,-.7397;3.0825,.6813,.0586;4.019,-1.2885,-.2196;2.6818,.0261,-1.2728;-2.7131,2.9598,.4385;-3.4703,3.5395,.5645;-.5142,4.4601,.4303;.1212,3.9385,-.1156;-2.6936,1.1076,-1.6424;-2.7526,1.8318,-.989;-3.0394,.3329,-1.1555;-1.7665,-3.0275,-.4451;-1.1465,-2.7099,-1.1291;-1.2244,-3.0143,.3643;-2.4729,.6711,1.996;-2.5746,1.5267,1.5334;-2.8807,.0314,1.3808;-3.4429,-1.0093,-.0238;-4.3384,-1.3601,-.0338;-2.8417,-1.7815,-.1893;1.8988,-3.4564,-.2742;2.7649,-3.0088,-.146;1.4647,-2.968,-.9959;-.0719,.5555,-1.292;-1.023,.7613,-1.4713;-.0359,.3516,-.3281;.1679,-2.6865,1.5776;.3019,-3.1406,2.415;.8815,-3.007,.965;.073,.0318,1.3868;.1357,-.9398,1.5131;-.8342,.2902,1.6833;.2782,-2.01,-2.0853;.1839,-1.0522,-1.8704;.2521,-2.0706,-3.0451;2.3574,1.4558,1.4526;2.8707,1.2375,2.2365;.7633,2.1421,-1.1835;1.5188,.9489,1.533;1.8525,2.7519,-.3034; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372142/Gau-232168.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372142/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF270/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3 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=41/1,2,3 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 15-agua/ CONF270 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 43 45 10 12 12 5 8 27 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 1.7164 0.9807 0.9642 0.9912 1.6716 0.9631 0.9624 0.9865 1.739 0.9836 1.7128 0.9626 1.7518 0.9619 1.8198 1.8089 0.9868 0.9771 0.9782 1.7146 1.8014 0.9763 0.9742 1.6656 1.8531 1.8757 0.9779 0.9767 1.7113 1.8363 0.9619 0.9925 0.9833 0.9737 1.6652 1.8741 0.9896 0.9858 1.7276 1.7963 1.7479 0.9619 0.9936 1.7482 0.9818 0.9888 1.7184 0.9862 0.9621 0.9621 0.9832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 7 7 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 105.0111 99.8302 103.4937 104.4766 103.2272 99.0578 106.0791 104.3193 103.4123 106.2407 112.4293 114.0667 117.3372 117.281 89.1619 104.42 104.5596 104.3705 103.4611 98.1528 97.7501 102.9605 105.9126 102.7927 162.3342 103.4003 101.9943 97.984 89.4134 118.2773 109.8322 119.9825 112.5235 106.1632 105.1339 108.5568 98.2679 104.7862 105.9728 105.9094 97.4398 96.1236 140.6574 125.7381 94.4684 97.8775 106.523 120.4162 108.2264 108.141 100.9109 92.191 106.1803 117.6105 127.3678 89.6411 100.4206 118.0497 115.4876 124.3942 106.0191 109.1014 100.9588 105.7469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 6 4 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 1 35 10 6 4 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 1 35 2 7 8 13 15 16 18 21 22 25 27 28 30 31 34 36 37 39 43 44 2 7 8 13 15 16 18 21 22 25 27 28 30 31 34 36 37 39 43 44 12 41 6 12 14 23 38 20 23 23 26 38 29 35 32 35 35 38 29 41 12 41 6 12 14 23 38 20 23 23 26 38 29 35 32 35 35 38 29 41 4 1 17 14 1 4 2 5 4 1 1 6 2 2 1 4 3 4 2 1 4 1 17 14 1 4 2 5 4 1 1 6 2 2 1 4 3 4 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5702 176.3353 179.8332 177.3955 172.7456 175.4362 174.2347 174.1368 177.3023 179.092 184.5781 177.387 179.542 175.1939 180.5749 181.9841 179.2728 178.0529 173.044 180.1024 178.1209 180.6866 177.4548 169.4615 171.8497 167.285 187.4392 189.613 181.221 179.6836 193.4656 175.8078 181.9715 171.1881 173.8765 187.1927 172.1281 186.8213 186.9132 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 43 43 45 45 13 13 13 45 45 45 5 5 27 27 5 5 8 8 8 8 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 19 19 19 25 25 25 18 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 43 43 43 30 30 30 31 31 31 43 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 6 6 6 6 26 26 26 26 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 38 38 38 38 38 38 19 19 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 7 9 7 9 28 34 28 34 42 44 42 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 28 39 40 28 39 40 32 32 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 7 42 7 42 7 42 -5.6819 103.1007 -112.3157 -3.5331 39.9397 -66.7005 -173.3357 142.5865 35.9462 -70.689 -167.5609 83.4643 86.7714 -22.2034 -77.9604 177.9424 29.2573 -74.84 36.7003 -74.3054 145.1321 34.1264 97.8448 -153.227 -131.8196 -22.8914 -33.3927 75.5356 139.7122 41.2574 -93.822 167.7233 25.4019 -73.0528 -137.2216 -37.5706 94.9831 -165.3659 -24.3169 75.334 -23.6756 99.4083 -136.1849 75.0713 -161.8448 -37.438 57.3907 159.0212 -42.6306 -47.1337 54.4969 -147.1549 2.9505 -93.9651 132.6059 110.195 13.2794 -120.1496 34.1608 -81.0819 163.3133 138.9084 23.6657 -91.9391 12.5174 -97.4054 -164.857 -50.7979 58.3209 21.9143 -99.4913 131.6741 -80.8254 157.769 28.9344 -47.7338 -158.7455 51.0876 57.1745 -53.8372 155.9959 151.7054 -79.6678 53.8038 43.6212 172.2481 -54.2803 -150.5763 -51.2812 86.9763 -40.9367 58.3584 -163.3841 102.9712 -8.5502 -137.1708 -6.209 -117.7304 113.649 -149.001 99.4777 -29.1429 -51.5412 -143.8131 71.4616 55.309 -36.9629 178.3117 162.0989 69.827 -74.8983 -45.4471 60.6435 -146.716 174.9474 -78.962 73.6785 51.1681 157.2587 -50.1008 -47.5075 -160.363 62.4592 -50.3963 -150.6991 96.4454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 510 A 780 525 1442.0372108839 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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= 510 RedAO= T EigKep= 9.33D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00077 0.00181 0.00236 0.00268 0.00323 0.00347 0.00383 0.00385 0.00421 0.00475 0.00524 0.00543 0.00588 0.00648 0.00665 0.00710 0.00768 0.00782 0.00985 0.01005 0.01078 0.01111 0.01301 0.01374 0.01464 0.01495 0.01637 0.01672 0.01844 0.02120 0.02369 0.02607 0.02868 0.02991 0.03108 0.03124 0.03284 0.03330 0.03493 0.03636 0.03771 0.03803 0.03880 0.03899 0.03981 0.04058 0.04202 0.04365 0.04453 0.04652 0.04762 0.04838 0.04961 0.04993 0.05093 0.05225 0.05431 0.05454 0.05498 0.05570 0.05624 0.05719 0.05826 0.05864 0.05935 0.06064 0.06086 0.06163 0.06340 0.06443 0.06502 0.06661 0.06725 0.06835 0.06913 0.07095 0.07162 0.07187 0.07369 0.07445 0.07595 0.07694 0.07824 0.07904 0.08189 0.08283 0.08464 0.08655 0.08882 0.08939 0.09325 0.10163 0.10564 0.11565 0.11908 0.12528 0.13418 0.18205 0.39705 0.40687 0.42663 0.43865 0.45337 0.45754 0.47253 0.47355 0.47850 0.48274 0.48724 0.49114 0.49528 0.49626 0.50062 0.50394 0.50526 0.50743 0.51069 0.51771 0.53563 0.54765 0.54870 0.54987 0.55057 0.55070 0.55207 0.55390 0.57631 0.63562 -4.44516511e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.27949 1.85082 1.84292 1.86848 3.26461 1.82380 1.82348 1.86380 3.38144 1.85035 3.30213 1.83210 3.47534 1.82342 3.44871 3.45152 1.86833 1.85129 1.85057 3.33298 3.45155 1.85054 1.84680 3.22921 3.46953 3.53176 1.84992 1.85054 3.34353 3.45223 1.82313 1.87288 1.85593 1.84930 3.27106 3.45763 1.86724 1.86356 3.34009 3.55634 3.36380 1.82337 1.87175 3.37155 1.85468 1.86373 3.33127 1.86451 1.82323 1.82259 1.85933 1.92169 1.85922 1.78945 1.83801 1.93215 1.69738 1.85476 1.80728 2.01275 1.85579 1.95901 2.08733 2.03784 2.05696 1.44826 1.91247 1.79755 1.83670 1.81507 1.76559 1.74554 1.80671 1.85461 1.86500 2.86234 1.81560 1.84116 1.73795 1.45495 2.13845 1.91983 2.13550 1.92927 1.85802 1.83015 1.91413 1.72513 1.82208 1.76574 1.75123 1.75413 1.63989 2.61984 2.19271 1.61596 1.66279 1.85972 2.13324 1.93071 1.86868 1.73219 1.54320 1.86182 2.09370 2.23476 1.48691 1.78434 2.16041 1.95550 2.17248 1.85837 2.18892 1.73819 1.86305 3.05163 3.03155 3.09642 3.09750 3.11666 3.03744 3.05249 3.08439 3.03925 3.06028 3.05563 3.14489 3.10362 3.10625 3.05157 3.09422 3.13022 3.13698 3.13735 2.94963 3.09779 2.97120 3.07641 3.16293 3.00508 3.01345 2.96775 3.25926 3.25126 3.14866 3.14773 3.30991 3.05216 3.15858 2.95421 3.03089 3.25626 2.98247 3.37114 3.31040 0.26682 2.27220 -1.66092 0.34446 0.45800 -1.36900 2.97085 2.36909 0.54209 -1.40125 -2.58559 1.72413 1.70630 -0.26717 -1.38836 3.08311 0.51296 -1.29876 0.70231 -1.35151 2.79072 0.73691 1.45552 -2.88907 -2.57902 -0.64043 -0.97039 0.96820 2.58803 0.80990 -1.50840 2.99665 0.52577 -1.25236 -2.42823 -0.63621 1.51064 -2.98052 -0.50323 1.28879 -0.46546 1.68369 -2.35990 1.32404 -2.81000 -0.57040 1.01386 2.81811 -0.66600 -0.83699 0.96725 -2.51686 -0.11064 -1.66107 2.25169 1.79602 0.24558 -2.12484 0.62635 -1.31504 2.87269 2.54284 0.60145 -1.49401 0.10265 -1.85120 -2.69900 -0.73482 1.20234 0.43373 -1.72201 2.31973 -1.43558 2.69187 0.45043 -0.85604 -2.77011 0.75272 1.00731 -0.90676 2.61608 2.57406 -1.48932 0.93029 0.68782 2.90763 -0.95594 -2.65144 -0.90027 1.40756 -0.70398 1.04720 -2.92816 1.82651 -0.10807 -2.34607 -0.00388 -1.93847 2.10672 -2.68776 1.66084 -0.57716 -1.02098 -2.54543 1.26008 0.83419 -0.69026 3.11525 2.82248 1.29803 -1.17964 -0.87970 0.93783 -2.55249 2.97993 -1.48572 1.30714 0.76099 2.57853 -0.91179 -0.72274 -3.01414 1.12625 -1.16516 -2.40746 1.58432 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00017 0.00144 0.00005 -0.00005 -0.00003 0.00034 -0.00125 0.00061 -0.00013 -0.00009 0.00036 -0.00111 0.00074 -0.00231 0.00038 0.00206 -0.00010 -0.00065 -0.00080 0.00000 -0.00029 -0.00005 0.00026 -0.00004 -0.00009 0.00065 -0.00023 0.00048 0.00032 -0.00057 0.00014 -0.00125 0.00031 0.00016 -0.00055 0.00036 0.00043 -0.00025 0.00078 -0.00000 -0.00033 -0.00046 0.00005 0.00072 0.00066 -0.00027 0.00041 -0.00038 0.00098 -0.00025 0.00034 -0.00057 0.00055 0.00087 0.00005 -0.00079 0.00015 0.00061 -0.00013 -0.00076 -0.00254 -0.00235 -0.00310 -0.00291 0.00131 0.00114 0.00223 0.00147 0.00130 0.00240 0.00279 0.00311 0.00111 0.00144 -0.00141 -0.00084 -0.00075 -0.00018 -0.00110 0.00017 -0.00034 0.00093 -0.00216 -0.00244 0.00235 0.00208 0.00263 0.00235 -0.00258 -0.00147 0.00149 0.00259 -0.00028 0.00082 -0.00293 -0.00262 0.00226 0.00257 0.00014 0.00046 -0.00000 -0.00074 -0.00011 -0.00104 -0.00178 -0.00114 0.00010 -0.00063 0.00057 0.00041 -0.00031 0.00088 0.00077 -0.00027 0.00016 -0.00028 -0.00132 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0.00010 -0.00014 0.00017 0.00007 -0.00003 -0.00003 -0.00015 0.00012 0.00013 0.00001 -0.00000 -0.00001 0.00002 -0.00029 -0.00030 -0.00026 0.00014 0.00013 0.00017 0.00023 0.00013 0.00030 0.00024 0.00014 0.00031 -0.00017 -0.00027 -0.00010 0.00006 0.00012 0.00005 -0.00005 0.00001 -0.00007 0.00003 0.00009 0.00002 -0.00001 0.00014 -0.00011 0.00004 -0.00005 0.00010 3.27957 1.85083 1.84290 1.86847 3.26479 1.82379 1.82349 1.86383 3.38117 1.85036 3.30202 1.83209 3.47532 1.82343 3.44841 3.45139 1.86831 1.85132 1.85058 3.33263 3.45150 1.85055 1.84680 3.22922 3.46955 3.53189 1.84993 1.85055 3.34352 3.45216 1.82313 1.87288 1.85595 1.84929 3.27105 3.45766 1.86727 1.86355 3.33998 3.55611 3.36400 1.82337 1.87176 3.37168 1.85467 1.86374 3.33127 1.86451 1.82323 1.82258 1.85933 1.92175 1.85935 1.78949 1.83799 1.93197 1.69737 1.85488 1.80729 2.01281 1.85581 1.95892 2.08783 2.03735 2.05704 1.44816 1.91261 1.79752 1.83674 1.81509 1.76565 1.74546 1.80671 1.85477 1.86507 2.86236 1.81560 1.84117 1.73775 1.45490 2.13842 1.91978 2.13549 1.92937 1.85806 1.83017 1.91429 1.72509 1.82208 1.76604 1.75135 1.75399 1.64001 2.61947 2.19295 1.61598 1.66257 1.85971 2.13320 1.93074 1.86858 1.73220 1.54322 1.86185 2.09373 2.23473 1.48702 1.78431 2.16049 1.95568 2.17219 1.85838 2.18872 1.73824 1.86306 3.05151 3.03179 3.09640 3.09745 3.11653 3.03756 3.05252 3.08447 3.03931 3.06022 3.05564 3.14479 3.10363 3.10617 3.05146 3.09417 3.13008 3.13704 3.13720 2.94954 3.09785 2.97092 3.07655 3.16297 3.00518 3.01346 2.96763 3.25911 3.25129 3.14863 3.14795 3.30987 3.05211 3.15861 2.95429 3.03115 3.25627 2.98237 3.37105 3.31022 0.26730 2.27284 -1.66058 0.34497 0.45762 -1.36940 2.97075 2.36889 0.54187 -1.40116 -2.58557 1.72402 1.70655 -0.26705 -1.38832 3.08313 0.51293 -1.29880 0.70225 -1.35142 2.79069 0.73703 1.45558 -2.88894 -2.57962 -0.64096 -0.97102 0.96764 2.58834 0.81027 -1.50861 2.99650 0.52557 -1.25250 -2.42793 -0.63607 1.51025 -2.98109 -0.50304 1.28882 -0.46541 1.68368 -2.35995 1.32414 -2.80995 -0.57039 1.01393 2.81810 -0.66608 -0.83693 0.96723 -2.51694 -0.11057 -1.66095 2.25168 1.79618 0.24580 -2.12476 0.62617 -1.31541 2.87223 2.54276 0.60118 -1.49436 0.10327 -1.85079 -2.69966 -0.73540 1.20177 0.43360 -1.72204 2.31953 -1.43567 2.69187 0.45025 -0.85588 -2.76984 0.75290 1.00742 -0.90655 2.61619 2.57394 -1.48913 0.93039 0.68769 2.90780 -0.95587 -2.65148 -0.90029 1.40741 -0.70386 1.04733 -2.92815 1.82651 -0.10809 -2.34605 -0.00417 -1.93877 2.10646 -2.68762 1.66097 -0.57699 -1.02076 -2.54531 1.26038 0.83443 -0.69012 3.11556 2.82231 1.29776 -1.17974 -0.87964 0.93795 -2.55244 2.97988 -1.48571 1.30708 0.76103 2.57862 -0.91177 -0.72275 -3.01400 1.12614 -1.16512 -2.40751 1.58442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001774 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.168415e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 43 45 10 12 12 5 8 27 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 1.7354 0.9794 0.9752 0.9888 1.7276 0.9651 0.9649 0.9863 1.7894 0.9792 1.7474 0.9695 1.8391 0.9649 1.825 1.8265 0.9887 0.9797 0.9793 1.7637 1.8265 0.9793 0.9773 1.7088 1.836 1.8689 0.9789 0.9793 1.7693 1.8268 0.9648 0.9911 0.9821 0.9786 1.731 1.8297 0.9881 0.9862 1.7675 1.8819 1.78 0.9649 0.9905 1.7841 0.9815 0.9862 1.7628 0.9867 0.9648 0.9645 0.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 7 7 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 110.1049 106.5257 102.528 105.3105 110.7043 97.253 106.2701 103.5495 115.3223 106.3291 112.2432 119.5955 116.7598 117.8552 82.9791 109.5767 102.992 105.2349 103.996 101.1606 100.0119 103.5166 106.2612 106.8565 164.0002 104.0261 105.4908 99.577 83.3623 122.5243 109.9983 122.355 110.5388 106.4569 104.86 109.6713 98.8428 104.3976 101.1692 100.3381 100.5041 93.9588 150.1058 125.6329 92.5879 95.271 106.5542 122.2255 110.6215 107.0676 99.2469 88.4186 106.6742 119.96 128.0425 85.1938 102.2352 123.7822 112.042 124.4739 106.4766 125.4157 99.5909 106.7447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 10 6 4 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 1 35 10 6 4 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 1 2 7 8 13 15 16 18 21 22 25 27 28 30 31 34 36 37 39 43 44 2 7 8 13 15 16 18 21 22 25 27 28 30 31 34 36 37 39 43 12 41 6 12 14 23 38 20 23 23 26 38 29 35 32 35 35 38 29 41 12 41 6 12 14 23 38 20 23 23 26 38 29 35 32 35 35 38 29 4 1 17 14 1 4 2 5 4 1 1 6 2 2 1 4 3 4 2 1 4 1 17 14 1 4 2 5 4 1 1 6 2 2 1 4 3 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.8457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6948 177.4119 177.4739 178.5716 174.0326 174.895 176.7224 174.1362 175.3414 175.0746 180.1888 177.8241 177.9753 174.8423 177.2859 179.3482 179.7357 179.757 169.0011 177.4902 170.2374 176.2653 181.2226 172.1786 172.6581 170.0393 186.742 186.2832 180.4051 180.3518 189.644 174.8761 180.9735 169.2637 173.6571 186.5699 170.8832 193.1522 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 43 43 45 45 13 13 13 45 45 45 5 5 27 27 5 5 8 8 8 8 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 19 19 19 25 25 25 18 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 43 43 43 30 30 30 31 31 31 43 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 6 6 6 6 26 26 26 26 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 38 38 38 38 38 38 19 19 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 7 9 7 9 28 34 28 34 42 44 42 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 28 39 40 28 39 40 32 32 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 7 42 7 42 7 15.2878 130.1877 -95.1639 19.736 26.2414 -78.4379 170.2172 135.7388 31.0595 -80.2854 -148.1432 98.7853 97.7638 -15.3077 -79.5469 176.6494 29.3903 -74.4134 40.2394 -77.4355 159.8966 42.2217 83.3953 -165.5316 -147.7671 -36.6939 -55.5992 55.4739 148.2833 46.4037 -86.4248 171.6957 30.1245 -71.755 -139.1273 -36.452 86.5532 -170.7714 -28.8329 73.8425 -26.6687 96.4685 -135.2121 75.8617 -161.0012 -32.6817 58.0901 161.4657 -38.1591 -47.956 55.4195 -144.2052 -6.3389 -95.1725 129.0122 102.9044 14.0709 -121.7444 35.8873 -75.3461 164.5931 145.6939 34.4605 -85.6003 5.8815 -106.0661 -154.6412 -42.102 68.8889 24.8506 -98.664 132.9108 -82.2526 154.2328 25.8076 -49.0477 -158.7155 43.1279 57.7146 -51.9533 149.8902 147.4826 -85.3319 53.3016 39.4095 166.595 -54.7715 -151.9164 -51.5814 80.6474 -40.3348 60.0002 -167.771 104.6513 -6.1922 -134.42 -0.2224 -111.0659 120.7063 -153.9975 95.159 -33.0688 -58.498 -145.8426 72.1971 47.7954 -39.5491 178.4905 161.7164 74.3718 -67.5885 -50.4033 53.7339 -146.2469 170.7374 -85.1253 74.8938 43.6018 147.7391 -52.2418 -41.4097 -172.6976 64.5293 -66.7586 -137.9371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0485249767 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 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6081,2.8178,-.7778;-4.1901,.5883,.0471;-4.3439,2.7081,.7653;4.2859,2.1356,.0345;4.8925,2.4498,-.647;1.7329,2.6302,-.8023;1.2268,2.8007,.0184;3.383,2.3366,-.3078;1.277,1.8709,-1.1967;-4.0971,-.3952,.0898;-4.9932,-.7529,.0834;-4.1966,2.3094,-.1012;-3.2564,2.5167,-.3261;-2.2432,-1.395,-1.753;-2.9475,-1.0359,-1.1745;-1.9032,-2.1694,-1.2594;1.4711,-3.1957,-.1724;1.6584,-2.5447,-.8796;1.7205,-2.7226,.6455;-2.1866,-1.5805,1.7593;-2.8899,-1.138,1.2417;-1.8676,-2.2918,1.1666;-1.217,-3.4178,-.1164;-1.4626,-4.3499,-.158;-.2266,-3.3873,-.136;3.9957,-.6173,-.0416;4.1526,.3517,-.011;3.3645,-.7462,-.7783;-.2128,.3758,-1.2047;-.9387,-.2455,-1.4563;-.1218,.2643,-.2291;2.2621,-1.4242,1.8758;2.6852,-1.5968,2.7256;2.9696,-1.0831,1.2724;-.0173,.0978,1.5401;.7837,-.4357,1.7324;-.7931,-.4924,1.6898;1.9932,-1.0847,-1.9413;1.2084,-.5134,-1.7647;2.0889,-1.1294,-2.9003;.1004,2.8216,1.472;.2839,3.2525,2.3151;-1.1793,1.9843,-1.0619;.0479,1.8558,1.6527;-1.1298,3.0321,.0446; 0.3333699 0.2372373 0.1751645 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.04D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 -6.77678487e-02 -7.10835689e-01 1.10037070e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000091787 0.002610025 -0.002442525 -0.000215123 0.000452131 0.000086840 0.000677493 0.000822000 0.002683376 0.000059006 -0.000766587 0.002121851 0.002606822 -0.001478486 -0.001527792 0.002452541 0.000078172 -0.000112884 -0.000791252 0.001603035 0.001191665 -0.000102126 0.001613231 -0.000308975 -0.003194482 -0.000328851 -0.002525040 0.000039573 -0.002571740 -0.000411470 -0.002376951 0.001843230 0.000280205 -0.000797618 0.001973311 -0.000321190 0.001348280 -0.000690629 -0.001270585 -0.000701864 0.000535555 -0.002555534 -0.000171352 0.002192617 0.001760775 -0.000858383 -0.002143678 0.001110995 -0.001915337 -0.001661297 -0.000377791 0.002513788 0.000588968 -0.002358977 0.002090583 -0.000299243 0.002730759 -0.000719733 0.000210243 0.002283620 -0.000233492 0.002324768 -0.001142507 -0.000998456 -0.001954474 -0.001756971 0.000740848 0.002319403 0.000684645 -0.002869762 -0.000856464 0.000056983 -0.000232985 -0.000564321 -0.000101035 0.000333095 -0.002079835 0.000125191 0.001537865 -0.000120539 0.000387869 -0.002584115 0.001523748 -0.002671766 0.001651751 0.000480584 -0.001030974 0.000600595 -0.000118166 0.000005258 0.000548951 0.000020499 0.001065276 -0.001878996 0.000857819 -0.000678367 0.000250978 -0.001274889 0.002607394 0.000163377 -0.000446672 0.000040208 0.000734975 0.001217105 -0.000018086 -0.000331922 -0.001305779 0.000379159 0.000302338 -0.000345020 0.000042205 0.000477919 -0.002997251 0.001973182 -0.000241784 0.002358655 0.000180148 0.000179784 -0.000410261 -0.002821101 0.000893878 0.003163277 -0.002892581 0.001636049 -0.000235042 0.002460680 -0.001566889 -0.003093555 -0.000877827 -0.002390183 -0.001259837 0.000375750 0.003424102 -0.001785758 0.003569943 0.003569943 0.001564374 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22657790268 -1147.22658771686 -0.000009814190 -1147.22658768984 0.000000027022 -1147.22658784386 -0.000000154021 -1147.22658784711 -0.000000003249 -1147.22658784736 -0.000000000245 -1147.22658784741 -0.000000000053 -1147.22658785 7 1.143314318416e+03 -5.583698687873e+03 1.857221758457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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) PT83408.100S Thu Jul 18 21:50:10 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.704944 0.454361 0.305713 -0.782682 0.320769 -0.725098 0.422038 0.441556 0.317117 -0.804370 0.342635 -0.731161 0.421561 -0.768233 0.383115 0.383070 -0.685039 0.367788 0.332336 -0.750820 0.388521 0.375213 -0.790647 0.347984 0.425101 -0.816258 0.456722 0.379377 -0.863249 0.479369 0.403687 -0.781222 0.352763 0.419334 -0.870777 0.442804 0.439899 -0.749088 0.385899 0.339288 -0.759008 0.343370 0.377661 0.405218 0.328328 -0.00000 -19.12905 -19.12848 -19.12759 -19.12718 -19.12601 -19.12249 -19.12144 -19.12111 -19.11876 -19.11742 -19.11697 -19.11651 -19.11265 -19.11264 -19.11203 -1.02932 -1.02299 -1.02222 -1.01798 -1.01690 -1.01526 -1.01180 -1.00921 -1.00461 -1.00296 -0.99839 -0.99799 -0.99177 -0.99141 -0.98842 -0.54497 -0.54272 -0.54039 -0.53854 -0.53706 -0.53488 -0.53145 -0.52982 -0.52912 -0.52680 -0.52547 -0.52118 -0.51976 -0.51848 -0.51744 -0.44802 -0.44283 -0.43542 -0.42264 -0.41894 -0.41162 -0.40557 -0.40089 -0.39620 -0.39122 -0.38662 -0.38370 -0.37698 -0.37317 -0.36216 -0.32985 -0.32928 -0.32860 -0.32825 -0.32683 -0.32546 -0.32245 -0.32210 -0.32026 -0.31953 -0.31845 -0.31626 -0.31576 -0.31225 -0.31201 -0.00153 0.02390 0.03082 0.04371 0.05388 0.05714 0.07032 0.07552 0.08278 0.09186 0.09970 0.10300 0.11024 0.11130 0.11560 0.12109 0.12652 0.12917 0.13261 0.13585 0.14075 0.14742 0.15527 0.15664 0.15974 0.16451 0.16920 0.17391 0.17921 0.18189 0.18716 0.19034 0.19753 0.20044 0.20218 0.20729 0.21059 0.21235 0.21389 0.21942 0.22171 0.22386 0.22877 0.23213 0.23501 0.23990 0.25050 0.25121 0.25369 0.25699 0.25857 0.26396 0.26829 0.26910 0.27167 0.27508 0.27790 0.28150 0.28279 0.28905 0.29118 0.29177 0.29526 0.29752 0.30209 0.30375 0.30570 0.31099 0.31849 0.32556 0.34103 0.34248 0.35280 0.35762 0.37003 0.37459 0.38046 0.39251 0.40735 0.42323 0.44245 0.44805 0.45460 0.46416 0.47739 0.48495 0.49859 0.50827 0.51309 0.51987 0.52720 0.53571 0.53945 0.54453 0.55167 0.55515 0.55679 0.56638 0.56875 0.57465 0.58406 0.59069 0.59937 0.60768 0.61184 0.61810 0.62595 0.63009 0.64194 0.64447 0.65053 0.65908 0.66983 0.67419 0.67897 0.68898 0.69807 0.70586 0.71777 0.75566 0.93900 0.95585 0.95722 0.96182 0.96604 0.97459 0.98020 0.99050 0.99784 1.00284 1.01027 1.01502 1.01606 1.02596 1.02956 1.03544 1.04314 1.05156 1.05699 1.05859 1.06189 1.06469 1.07123 1.07580 1.07932 1.08302 1.08806 1.08976 1.09779 1.10220 1.10429 1.10809 1.11660 1.11905 1.12214 1.13098 1.13737 1.13765 1.14047 1.16380 1.17304 1.17560 1.18990 1.21623 1.22796 1.24238 1.24770 1.25535 1.26853 1.27176 1.27940 1.28947 1.29099 1.29848 1.30615 1.31595 1.31805 1.32867 1.32952 1.33703 1.34408 1.35211 1.35631 1.36128 1.37886 1.37965 1.38759 1.39783 1.40339 1.40533 1.41625 1.42366 1.43373 1.44329 1.44837 1.45387 1.46700 1.47491 1.49252 1.49452 1.50816 1.50833 1.53061 1.53504 1.54451 1.56209 1.56521 1.57387 1.59092 1.59654 1.60186 1.60887 1.61443 1.62338 1.63550 1.64020 1.64366 1.66395 1.67245 1.68606 1.69234 1.69837 1.70421 1.71547 1.72392 1.72791 1.74216 1.74546 1.75741 1.76636 1.77419 1.78787 1.79812 1.80861 1.82033 1.83733 1.84618 1.85380 1.86211 1.89130 2.02500 2.03072 2.04435 2.05542 2.06260 2.06619 2.06784 2.14023 2.17679 2.19549 2.22091 2.24475 2.25266 2.29356 2.30821 2.32385 2.33993 2.34393 2.35221 2.36059 2.36992 2.37696 2.37907 2.39581 2.39969 2.43893 2.44799 2.45507 2.47408 2.52181 2.53832 2.54474 2.55538 2.56912 2.58963 2.60669 2.60787 2.64776 2.67443 2.69106 2.69868 2.71808 2.72344 2.73362 2.74146 2.74389 2.75503 2.76061 2.76411 2.79186 2.79741 2.80047 2.81564 2.83413 2.84348 2.86301 2.89025 2.89327 2.92012 2.98020 3.07346 3.07972 3.08227 3.08363 3.08467 3.08926 3.09201 3.09550 3.10564 3.10821 3.11191 3.11664 3.12037 3.12520 3.12823 3.13537 3.14282 3.14576 3.15234 3.15386 3.16038 3.16520 3.16734 3.17526 3.17763 3.18242 3.18685 3.19092 3.20045 3.20544 3.30571 3.30793 3.30845 3.31447 3.31756 3.32036 3.32150 3.32920 3.33614 3.34178 3.35055 3.36991 3.37738 3.38802 3.43196 3.68301 3.68802 3.69171 3.71347 3.71652 3.72152 3.72990 3.73506 3.74466 3.74998 3.75256 3.76175 3.76362 3.78337 3.82012 3.90733 3.91082 3.92160 3.92438 3.92630 3.92918 3.93310 3.93522 3.94555 3.95064 3.95474 3.96360 3.96774 3.98174 4.05240 4.99794 5.00408 5.00708 5.01662 5.02147 5.02393 5.03061 5.03148 5.03477 5.04702 5.05208 5.05804 5.07526 5.11783 5.24269 5.38609 5.39540 5.40390 5.42572 5.43186 5.43796 5.45252 5.45535 5.46067 5.46645 5.47998 5.50536 5.52112 5.54648 5.57129 5.65124 5.65621 5.66709 5.67008 5.67185 5.67776 5.67843 5.68249 5.69788 5.70793 5.75408 5.76915 5.77071 5.79330 5.80355 49.86999 49.88209 49.89541 49.90703 49.91632 49.92024 49.92496 49.92761 49.93104 49.94036 49.95497 49.96101 49.96871 49.97402 49.99757 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.732258 0.444340 0.317323 -0.769257 0.322664 -0.713509 0.381784 0.428925 0.346219 -0.791755 0.338543 -0.758516 0.440247 -0.762999 0.387022 0.374915 -0.697788 0.367324 0.341823 -0.759447 0.390410 0.378166 -0.782851 0.352741 0.417405 -0.801832 0.432614 0.382677 -0.856923 0.482896 0.396673 -0.770013 0.354088 0.404499 -0.869083 0.445121 0.437559 -0.750318 0.387285 0.349257 -0.750903 0.364223 0.359684 0.382367 0.358658 -0.00000 -5.89181632e-01 -6.02886666e-01 1.24929560e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4976 -1.5324 3.1754 3.8307 -104.6052 -107.5983 -96.1847 10.8542 -13.5151 13.8725 -1.8091 -4.8022 6.6113 10.8542 -13.5151 13.8725 -123.7082 -56.2300 11.7805 -35.9001 -0.3939 15.9911 78.8456 12.0046 57.0500 -52.1318 -3790.4087 -2563.9773 -820.6943 341.5893 -327.6684 237.5067 196.0004 -4.4818 75.5202 -1159.9925 -796.5994 -568.8685 -3.5880 -79.5798 -113.5691 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2265878 1.518E-9 5.672E-6 5.0141642,-11.7089393,6.694775,-3.3070704,2.1856722,13.1369149 C01 [X(H30O15)] -0.8008044 0.0323029 1.276329 -0.000005361 0.000004178 0.000000276 -0.000015365 -0.000004601 -0.000005354 -0.000005822 0.000002051 -0.000007353 0.000000360 0.000005833 0.000003603 0.000001091 0.000000918 0.000006164 -0.000007951 -0.000007478 -0.000002413 0.000002534 0.000001659 0.000004254 0.000001375 0.000009511 0.000006403 0.000006236 0.000006896 0.000002165 0.000010628 -0.000008018 0.000004352 -0.000005267 -0.000005255 -0.000014371 -0.000002021 0.000010651 0.000002385 -0.000001446 -0.000011382 -0.000003357 0.000001096 -0.000004317 -0.000008935 -0.000003627 0.000001150 0.000007151 0.000004114 -0.000010627 -0.000001394 0.000000403 0.000004045 0.000001442 0.000006605 -0.000005186 0.000004815 0.000009673 -0.000004220 -0.000002625 -0.000006583 -0.000000547 0.000001125 -0.000003996 -0.000000548 -0.000009853 0.000002782 -0.000006060 0.000001429 0.000000709 -0.000004175 -0.000008558 0.000002832 -0.000003016 -0.000001867 0.000000471 0.000002260 0.000002594 0.000004544 0.000004059 0.000004162 0.000014241 0.000004768 -0.000001262 0.000002248 -0.000003182 0.000006796 0.000003519 0.000002690 0.000002331 -0.000016537 0.000001750 0.000002183 -0.000005192 -0.000006368 -0.000008211 0.000004778 -0.000009919 -0.000003188 0.000003299 0.000006786 0.000003284 -0.000004283 -0.000001359 0.000003147 -0.000000260 0.000008464 0.000006764 -0.000002559 0.000010379 0.000001554 0.000003381 -0.000006336 -0.000006178 -0.000003871 0.000008022 0.000000417 0.000004807 -0.000001457 0.000003646 0.000014174 -0.000003366 0.000002376 -0.000004301 0.000009385 0.000002797 -0.000005592 0.000002952 0.000000198 -0.000000230 -0.000001230 -0.000001863 0.000000513 -0.000001141 -0.000000540 -0.000006149 0.000001383 -0.000000490 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3127,2.9994,-.6111;-1.987,3.7066,.3532;-.3464,5.0299,1.1218;4.2549,-2.2032,-.2368;4.848,-2.4591,-.9537;3.1285,.2012,-.8786;2.9899,.6522,-.0206;3.8765,-1.3343,-.5095;2.2362,.1482,-1.254;-2.7254,3.0493,.37;-3.5424,3.5602,.4208;-.6046,4.7365,.2393;.1106,4.1174,-.0483;-2.4898,1.0956,-1.6201;-2.5994,1.8341,-.9857;-2.902,.3313,-1.1674;-1.7145,-3.0649,-.3453;-1.0971,-2.783,-1.0512;-1.1637,-3.0436,.4618;-2.5131,.6972,1.8748;-2.5837,1.5599,1.4177;-2.9154,.0623,1.247;-3.4758,-1.036,-.101;-4.3743,-1.3846,-.1431;-2.8683,-1.8139,-.1909;1.8586,-3.5866,-.3455;2.7345,-3.144,-.3073;1.3631,-3.1034,-1.0374;.1509,.4668,-1.1844;-.7852,.7025,-1.3954;.1403,.2601,-.2202;.2367,-2.7997,1.6752;.369,-3.3009,2.489;.9129,-3.1264,1.0293;.1144,-.0448,1.5334;.1604,-1.0173,1.6574;-.8153,.2215,1.7268;.2511,-2.1184,-2.1055;.2549,-1.1623,-1.862;.2459,-2.1553,-3.0696;2.3819,1.4704,1.5101;2.8603,1.5181,2.3462;.8845,2.1828,-.9414;1.5757,.9309,1.6753;1.7894,2.6836,.1789; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF270 water EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3127,2.9994,-.6111;-1.987,3.7066,.3532;-.3464,5.0299,1.1218;4.2549,-2.2032,-.2368;4.848,-2.4591,-.9537;3.1285,.2012,-.8786;2.9899,.6522,-.0206;3.8765,-1.3343,-.5095;2.2362,.1482,-1.254;-2.7254,3.0493,.37;-3.5424,3.5602,.4208;-.6046,4.7365,.2393;.1106,4.1174,-.0483;-2.4898,1.0956,-1.6201;-2.5994,1.8341,-.9857;-2.902,.3313,-1.1674;-1.7145,-3.0649,-.3453;-1.0971,-2.783,-1.0512;-1.1637,-3.0436,.4618;-2.5131,.6972,1.8748;-2.5837,1.5599,1.4177;-2.9154,.0623,1.247;-3.4758,-1.036,-.101;-4.3743,-1.3846,-.1431;-2.8683,-1.8139,-.1909;1.8586,-3.5866,-.3455;2.7345,-3.144,-.3073;1.3632,-3.1034,-1.0374;.1509,.4668,-1.1844;-.7852,.7025,-1.3954;.1403,.2601,-.2202;.2367,-2.7997,1.6752;.369,-3.3009,2.489;.9129,-3.1264,1.0293;.1144,-.0448,1.5334;.1604,-1.0173,1.6574;-.8153,.2215,1.7268;.2511,-2.1184,-2.1055;.2549,-1.1623,-1.862;.2459,-2.1553,-3.0696;2.3819,1.4704,1.5101;2.8603,1.5181,2.3462;.8845,2.1828,-.9414;1.5757,.9309,1.6753;1.7894,2.6836,.1789; Optimization 15-agua/ CONF270 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF270/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 43 45 10 12 12 5 8 27 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 1.7354 0.9794 0.9752 0.9888 1.7276 0.9651 0.9649 0.9863 1.7894 0.9792 1.7474 0.9695 1.8391 0.9649 1.825 1.8265 0.9887 0.9797 0.9793 1.7637 1.8265 0.9793 0.9773 1.7088 1.836 1.8689 0.9789 0.9793 1.7693 1.8268 0.9648 0.9911 0.9821 0.9786 1.731 1.8297 0.9881 0.9862 1.7675 1.8819 1.78 0.9649 0.9905 1.7841 0.9815 0.9862 1.7628 0.9867 0.9648 0.9645 0.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 43 5 5 8 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 17 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 7 7 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 8 27 27 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 110.1049 106.5257 102.528 105.3105 110.7043 97.253 106.2701 103.5495 115.3223 106.3291 112.2432 119.5955 116.7598 117.8552 82.9791 109.5767 102.992 105.2349 103.996 101.1606 100.0119 103.5166 106.2612 106.8565 164.0002 104.0261 105.4908 99.577 83.3623 122.5243 109.9983 122.355 110.5388 106.4569 104.86 109.6713 98.8428 104.3976 101.1692 100.3381 100.5041 93.9588 150.1058 125.6329 92.5879 95.271 106.5542 122.2255 110.6215 107.0676 99.2469 88.4186 106.6742 119.96 128.0425 85.1938 102.2352 123.7822 112.042 124.4739 106.4766 125.4157 99.5909 106.7447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 6 4 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 1 35 10 6 4 1 10 14 17 10 20 17 4 26 14 29 26 32 20 29 1 35 2 7 8 13 15 16 18 21 22 25 27 28 30 31 34 36 37 39 43 44 2 7 8 13 15 16 18 21 22 25 27 28 30 31 34 36 37 39 43 44 12 41 6 12 14 23 38 20 23 23 26 38 29 35 32 35 35 38 29 41 12 41 6 12 14 23 38 20 23 23 26 38 29 35 32 35 35 38 29 41 4 1 17 14 1 4 2 5 4 1 1 6 2 2 1 4 3 4 2 1 4 1 17 14 1 4 2 5 4 1 1 6 2 2 1 4 3 4 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.8457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6948 177.4119 177.4739 178.5716 174.0326 174.895 176.7224 174.1362 175.3414 175.0746 180.1888 177.8241 177.9753 174.8423 177.2859 179.3482 179.7357 179.757 169.0011 177.4902 170.2374 176.2653 181.2226 172.1786 172.6581 170.0393 186.742 186.2832 180.4051 180.3518 189.644 174.8761 180.9735 169.2637 173.6571 186.5699 170.8832 193.1522 189.672 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 43 43 45 45 13 13 13 45 45 45 5 5 27 27 5 5 8 8 8 8 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 19 19 19 25 25 25 18 25 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 43 43 43 30 30 30 31 31 31 43 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 6 6 6 6 26 26 26 26 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 38 38 38 38 38 38 19 19 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 7 9 7 9 28 34 28 34 42 44 42 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 28 39 40 28 39 40 32 32 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 7 42 7 42 7 42 15.2878 130.1877 -95.1639 19.736 26.2414 -78.4379 170.2172 135.7388 31.0595 -80.2854 -148.1432 98.7853 97.7638 -15.3077 -79.5469 176.6494 29.3903 -74.4134 40.2394 -77.4355 159.8966 42.2217 83.3953 -165.5316 -147.7671 -36.6939 -55.5992 55.4739 148.2833 46.4037 -86.4248 171.6957 30.1245 -71.755 -139.1273 -36.452 86.5532 -170.7714 -28.8329 73.8425 -26.6687 96.4685 -135.2121 75.8617 -161.0012 -32.6817 58.0901 161.4657 -38.1591 -47.956 55.4195 -144.2052 -6.3389 -95.1725 129.0122 102.9044 14.0709 -121.7444 35.8873 -75.3461 164.5931 145.6939 34.4605 -85.6003 5.8815 -106.0661 -154.6412 -42.102 68.8889 24.8506 -98.664 132.9108 -82.2526 154.2328 25.8076 -49.0477 -158.7155 43.1279 57.7146 -51.9533 149.8902 147.4826 -85.3319 53.3016 39.4095 166.595 -54.7715 -151.9164 -51.5814 80.6474 -40.3348 60.0002 -167.771 104.6513 -6.1922 -134.42 -0.2224 -111.0659 120.7063 -153.9975 95.159 -33.0688 -58.498 -145.8426 72.1971 47.7954 -39.5491 178.4905 161.7164 74.3718 -67.5885 -50.4033 53.7339 -146.2469 170.7374 -85.1253 74.8938 43.6018 147.7391 -52.2418 -41.4097 -172.6976 64.5293 -66.7586 -137.9371 90.775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00054 0.00056 0.00071 0.00084 0.00096 0.00100 0.00112 0.00123 0.00131 0.00150 0.00175 0.00208 0.00217 0.00252 0.00285 0.00288 0.00304 0.00359 0.00368 0.00421 0.00429 0.00432 0.00451 0.00463 0.00477 0.00519 0.00531 0.00543 0.00608 0.00617 0.00645 0.00685 0.00699 0.00715 0.00734 0.00774 0.00787 0.00804 0.00863 0.00873 0.00908 0.00926 0.00946 0.00987 0.00993 0.01055 0.01062 0.01073 0.01098 0.01120 0.01141 0.01154 0.01181 0.01212 0.01234 0.01276 0.01291 0.01308 0.01341 0.01361 0.01403 0.01424 0.01488 0.01516 0.01529 0.01576 0.01605 0.01637 0.01657 0.01726 0.01781 0.01782 0.01848 0.01855 0.01907 0.01964 0.01995 0.02086 0.02156 0.02632 0.03512 0.03734 0.04256 0.04291 0.04395 0.04453 0.04601 0.04649 0.04754 0.04921 0.04944 0.05366 0.05610 0.06008 0.07693 0.07940 0.09221 0.15200 0.34311 0.35654 0.37073 0.38389 0.40100 0.40506 0.41836 0.42239 0.42753 0.43270 0.43759 0.44211 0.44537 0.45060 0.45184 0.45841 0.46404 0.46587 0.46916 0.47039 0.47324 0.47929 0.50340 0.52667 0.52703 0.52755 0.52757 0.52767 0.52820 0.52928 Angle between quadratic step and forces= 58.88 degrees. 1 2 0.00074498 0.00000073 0.00000060 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.27949 1.85082 1.84292 1.86848 3.26461 1.82380 1.82348 1.86380 3.38144 1.85035 3.30213 1.83210 3.47534 1.82342 3.44871 3.45152 1.86833 1.85129 1.85057 3.33298 3.45155 1.85054 1.84680 3.22921 3.46953 3.53176 1.84992 1.85054 3.34353 3.45223 1.82313 1.87288 1.85593 1.84930 3.27106 3.45763 1.86724 1.86356 3.34009 3.55634 3.36380 1.82337 1.87175 3.37155 1.85468 1.86373 3.33127 1.86451 1.82323 1.82259 1.85933 1.92169 1.85922 1.78945 1.83801 1.93215 1.69738 1.85476 1.80728 2.01275 1.85579 1.95901 2.08733 2.03784 2.05696 1.44826 1.91247 1.79755 1.83670 1.81507 1.76559 1.74554 1.80671 1.85461 1.86500 2.86234 1.81560 1.84116 1.73795 1.45495 2.13845 1.91983 2.13550 1.92927 1.85802 1.83015 1.91413 1.72513 1.82208 1.76574 1.75123 1.75413 1.63989 2.61984 2.19271 1.61596 1.66279 1.85972 2.13324 1.93071 1.86868 1.73219 1.54320 1.86182 2.09370 2.23476 1.48691 1.78434 2.16041 1.95550 2.17248 1.85837 2.18892 1.73819 1.86305 3.05163 3.03155 3.09642 3.09750 3.11666 3.03744 3.05249 3.08439 3.03925 3.06028 3.05563 3.14489 3.10362 3.10625 3.05157 3.09422 3.13022 3.13698 3.13735 2.94963 3.09779 2.97120 3.07641 3.16293 3.00508 3.01345 2.96775 3.25926 3.25126 3.14866 3.14773 3.30991 3.05216 3.15858 2.95421 3.03089 3.25626 2.98247 3.37114 3.31040 0.26682 2.27220 -1.66092 0.34446 0.45800 -1.36900 2.97085 2.36909 0.54209 -1.40125 -2.58559 1.72413 1.70630 -0.26717 -1.38836 3.08311 0.51296 -1.29876 0.70231 -1.35151 2.79072 0.73691 1.45552 -2.88907 -2.57902 -0.64043 -0.97039 0.96820 2.58803 0.80990 -1.50840 2.99665 0.52577 -1.25236 -2.42823 -0.63621 1.51064 -2.98052 -0.50323 1.28879 -0.46546 1.68369 -2.35990 1.32404 -2.81000 -0.57040 1.01386 2.81811 -0.66600 -0.83699 0.96725 -2.51686 -0.11064 -1.66107 2.25169 1.79602 0.24558 -2.12484 0.62635 -1.31504 2.87269 2.54284 0.60145 -1.49401 0.10265 -1.85120 -2.69900 -0.73482 1.20234 0.43373 -1.72201 2.31973 -1.43558 2.69187 0.45043 -0.85604 -2.77011 0.75272 1.00731 -0.90676 2.61608 2.57406 -1.48932 0.93029 0.68782 2.90763 -0.95594 -2.65144 -0.90027 1.40756 -0.70398 1.04720 -2.92816 1.82651 -0.10807 -2.34607 -0.00388 -1.93847 2.10672 -2.68776 1.66084 -0.57716 -1.02098 -2.54543 1.26008 0.83419 -0.69026 3.11525 2.82248 1.29803 -1.17964 -0.87970 0.93783 -2.55249 2.97993 -1.48572 1.30714 0.76099 2.57853 -0.91179 -0.72274 -3.01414 1.12625 -1.16516 -2.40746 1.58432 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 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0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482122750 PCM SMD-Coulomb. 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6.304514 5.827223 7.336420 5.688735 1.826467 2.431861 3.923691 3.993601 3.074489 2.419021 2.879796 5.025149 5.212081 4.911432 0.978936 0.000000 5.473171 3.865470 5.593924 7.664775 8.454074 6.408268 6.068527 7.152993 5.727277 3.118861 3.648409 5.310619 5.222882 3.077251 2.867781 2.429403 3.709058 4.084591 3.651274 0.979265 1.543359 0.000000 6.282779 4.991500 6.934150 7.819512 8.487474 6.763939 6.682848 7.369590 5.946260 4.180213 4.626207 6.456022 6.278724 2.797086 3.128579 1.826481 2.697820 3.100468 3.113306 2.798943 3.136993 1.826841 0.000000 7.195868 5.645066 7.679192 8.668518 9.320013 7.703734 7.641646 8.259061 6.876227 4.758348 5.045977 7.198942 7.099043 3.447433 3.771022 2.482261 3.152593 3.676973 3.664137 3.445274 3.783228 2.480831 0.964760 0.000000 6.389350 5.616806 7.410764 7.133983 7.780655 6.363475 6.358280 6.769235 5.570906 4.897463 5.450633 6.943753 6.638829 3.263577 3.743167 2.357206 1.708825 2.194584 2.200840 3.270851 3.748451 2.364325 0.991083 1.566766 0.000000 6.613910 8.274537 9.014333 2.769143 3.252377 4.030443 4.399159 3.028510 3.862233 8.096903 8.990802 8.699580 7.905430 6.515887 7.047473 6.220010 3.610935 3.143233 3.175011 6.510853 7.023441 6.216253 5.917814 6.613511 5.050680 0.000000 6.313106 8.346275 8.851363 1.789381 2.313850 3.416467 3.815570 2.149479 3.461690 8.284102 9.212820 8.576159 7.725318 6.855045 7.327457 6.677379 4.449823 3.919791 3.974610 6.859516 7.306526 6.679687 6.561517 7.325127 5.759646 0.982116 0.000000 6.117895 7.715852 8.586914 3.132702 3.544905 3.749969 4.217191 3.118562 3.373750 7.520173 8.402079 8.183281 7.395138 5.728635 6.331126 5.477751 3.154733 2.481082 2.938731 6.160377 6.584184 5.791969 5.344747 6.055795 4.503810 0.978606 1.554087 0.000000 2.844666 4.175031 5.136795 4.987050 5.538694 3.004995 3.073858 4.192776 2.110655 4.166286 5.077964 4.563694 3.823489 2.749294 3.077760 3.055899 4.081262 3.483751 4.094013 4.062990 3.929752 3.934143 4.072428 4.998969 3.911982 4.477770 4.525769 3.773340 0.000000 3.208110 3.677865 5.025412 5.932025 6.474853 3.979347 4.017948 5.163759 3.075075 3.519679 4.366589 4.356356 3.778759 1.763736 2.177013 2.161090 4.019855 3.516266 4.198232 3.698542 3.447112 3.453947 3.454944 4.336577 3.481604 5.146673 5.326143 4.385052 0.988099 0.000000 3.005091 4.090554 4.978747 4.795682 5.485822 3.060355 2.883277 4.072389 2.339648 4.042289 4.986355 4.561083 3.861224 3.094470 3.251051 3.187153 3.809433 3.388578 3.616654 3.408854 3.433953 3.395511 3.843213 4.805563 3.654304 4.214916 4.280838 3.671077 0.986152 1.559940 0.000000 6.325669 7.001762 7.870719 4.489762 5.318964 4.887699 4.729792 4.490905 4.611769 6.684920 7.503533 7.717704 7.129709 5.785020 6.049405 5.266361 2.821247 3.035183 1.868928 4.452952 5.198732 4.279039 4.477439 5.154571 3.754299 2.707912 3.207490 2.952846 4.342186 4.768408 3.600590 0.000000 7.084818 7.695345 8.472493 4.871849 5.711539 5.587462 5.365941 5.016005 5.421504 7.375032 8.164043 8.402875 7.844509 6.662400 6.874091 6.104239 3.525558 3.866597 2.554420 4.966726 5.787399 4.862263 5.159474 5.753193 4.457945 3.214698 3.665951 3.669126 5.266591 5.696278 4.480283 0.964885 0.000000 6.354221 7.453642 8.253421 3.691194 4.456807 4.429688 4.437774 3.789810 4.205713 7.197984 8.057931 8.046825 7.367356 6.035199 6.403322 5.597720 2.965836 2.913166 2.154328 5.203002 5.859867 4.987097 4.990730 5.688806 4.184331 1.730971 2.259500 2.115354 4.288650 4.839736 3.691447 0.990490 1.567379 0.000000 3.911699 4.458892 5.112103 4.993656 5.866968 3.868139 3.341951 4.470903 3.508396 4.357901 5.254108 5.005154 4.452579 4.245845 4.152171 4.066221 3.999399 3.955451 3.431446 2.751466 3.141331 3.045215 4.067290 4.975385 3.872877 4.372278 4.456283 4.186136 2.765712 3.153606 1.780048 2.761288 3.403026 3.223055 0.000000 4.754685 5.350470 6.091921 4.664709 5.556062 4.089613 3.688921 4.313296 3.760765 5.149987 6.016066 5.975064 5.410801 4.714894 4.767867 4.379070 3.423228 3.469213 2.699765 3.183395 3.772180 3.285534 4.039045 4.892900 3.636432 3.673766 3.874139 3.613923 3.205946 3.629181 2.270977 1.784149 2.439298 2.325733 0.981454 0.000000 4.208406 3.925027 4.868918 5.953365 6.814952 4.726697 4.209280 5.425299 4.266423 3.672323 4.504383 4.758339 4.380241 3.843190 3.625067 3.569675 3.987754 4.101647 3.518861 1.769320 2.239200 2.160088 3.464091 4.329281 3.469135 5.093678 5.297686 4.841659 3.077103 3.159137 2.169207 3.199517 3.793551 3.831635 0.986246 1.578418 0.000000 5.436161 6.707114 7.865745 4.419292 4.751231 3.894246 4.418582 4.038004 3.130969 6.456972 7.281453 7.295177 6.567911 4.251858 5.000102 4.101590 2.803171 1.835997 3.073847 5.604508 5.829107 5.101169 4.367980 5.077796 3.672692 2.799525 3.233036 1.829701 2.746276 3.087984 3.037141 3.841603 4.745671 3.358759 4.190478 3.921725 4.615071 0.000000 4.472462 5.799979 6.899791 4.441300 4.858289 3.329167 3.763375 3.869680 2.451990 5.621512 6.475563 6.320564 5.584414 3.562357 4.230007 3.560814 3.130354 2.261012 3.309372 5.008287 5.120958 4.606199 4.127391 4.943104 3.601587 3.278572 3.534487 2.382497 1.767501 2.185636 2.175335 3.897862 4.849536 3.556786 3.577337 3.523651 3.992482 0.986654 0.000000 5.809687 7.145853 8.339322 4.909131 5.074306 4.320025 4.970670 4.517661 3.544473 6.909883 7.694210 7.692085 6.963707 4.489264 5.324729 4.439659 3.477433 2.504330 3.904703 6.339947 6.476445 5.791801 4.890431 5.523120 4.254555 3.474243 3.847179 2.505418 3.230874 3.468855 3.736915 4.788348 5.676734 4.264889 5.065456 4.862771 5.457155 0.964812 1.563436 0.000000 2.825004 5.042438 4.501562 4.478365 5.252903 2.806094 1.839070 3.765446 3.067590 5.465996 6.375761 4.604474 3.820215 5.802786 5.583389 6.032029 6.386779 6.062557 5.834885 4.968997 4.967174 5.487522 6.571834 7.518651 6.422100 5.412042 4.971954 5.333618 3.639321 4.366004 3.079449 4.781482 5.270183 4.849692 2.727174 3.338379 3.439255 5.521985 4.777667 6.219444 0.000000 3.651713 5.679630 4.910671 4.739748 5.536977 3.493604 2.523519 4.162119 3.902300 6.119681 6.990825 5.177107 4.477822 6.673409 6.403894 6.852573 7.012590 6.760384 6.368110 5.456131 5.522757 6.056949 7.256568 8.183059 7.096159 5.857185 5.365869 5.920208 4.572863 5.287205 3.945504 5.096784 5.426775 5.205590 3.262401 3.767229 3.946531 6.312673 5.628639 7.046955 0.964471 0.000000 0.979411 3.499110 3.725276 5.576134 6.103764 2.994270 2.760991 4.637630 2.462560 3.937269 4.832225 3.183236 2.267042 3.609550 3.501586 4.220953 5.886252 5.347665 5.786085 4.656320 4.240428 4.870829 5.484401 6.404621 5.533485 5.881288 5.674425 5.308694 1.881934 2.277153 2.184130 5.664892 6.488747 5.663200 3.417510 4.185452 3.722257 4.500717 3.526078 4.873970 2.959631 3.892775 0.000000 3.094369 4.705896 4.560943 4.545010 5.395481 3.076602 2.225587 3.898376 3.103168 4.969019 5.889117 4.614959 3.907804 5.235987 5.032699 5.337604 5.556476 5.326415 4.977328 4.100325 4.214562 4.594379 5.704491 6.638626 5.546663 4.956957 4.677459 4.866186 3.228467 3.880082 2.470415 3.963665 4.475131 4.161555 1.762831 2.408085 2.494603 5.034601 4.317215 5.814345 0.983917 1.563681 2.981886 0.000000 0.975231 3.916363 3.309868 5.489396 6.089785 3.012277 2.368084 4.579652 2.946439 4.533597 5.408733 3.154192 2.219372 4.906117 4.619450 5.417994 6.752571 6.303083 6.449941 5.033186 4.681944 5.490650 6.452557 7.392278 6.485192 6.292516 5.923798 5.928856 3.075289 3.609979 2.958364 5.892083 6.570286 5.937011 3.476240 4.305343 3.904161 5.535745 4.616381 6.029102 1.896093 2.683744 1.524696 2.314447 0.000000 H30O15 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6081,2.8178,-.7778;-4.1901,.5883,.0471;-4.3439,2.7081,.7653;4.2859,2.1356,.0345;4.8925,2.4498,-.647;1.7329,2.6302,-.8023;1.2268,2.8007,.0184;3.383,2.3366,-.3078;1.277,1.8709,-1.1967;-4.0971,-.3952,.0898;-4.9932,-.7529,.0834;-4.1966,2.3094,-.1012;-3.2564,2.5167,-.3261;-2.2432,-1.395,-1.753;-2.9475,-1.0359,-1.1745;-1.9032,-2.1694,-1.2594;1.4711,-3.1957,-.1724;1.6584,-2.5447,-.8796;1.7205,-2.7226,.6455;-2.1866,-1.5805,1.7593;-2.8899,-1.138,1.2417;-1.8676,-2.2918,1.1666;-1.217,-3.4178,-.1164;-1.4626,-4.3499,-.158;-.2266,-3.3873,-.136;3.9957,-.6173,-.0416;4.1526,.3517,-.011;3.3645,-.7462,-.7783;-.2128,.3758,-1.2047;-.9387,-.2455,-1.4563;-.1218,.2643,-.2291;2.2621,-1.4242,1.8758;2.6852,-1.5968,2.7256;2.9696,-1.0831,1.2724;-.0173,.0978,1.5401;.7837,-.4357,1.7324;-.7931,-.4924,1.6898;1.9932,-1.0847,-1.9413;1.2084,-.5134,-1.7647;2.0889,-1.1294,-2.9003;.1004,2.8216,1.472;.2839,3.2525,2.3151;-1.1793,1.9843,-1.0619;.0479,1.8558,1.6527;-1.1298,3.0321,.0446; 0.3333699 0.2372373 0.1751645 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= 510 RedAO= T EigKep= 1.04D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22658784739 -1147.22658785 1 1.143314308753e+03 -5.583698691994e+03 1.857221772242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13789 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 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= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.71D+01 1.44D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.98D+00 1.39D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.17D-02 1.36D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.62D-05 5.47D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.13D-07 1.73D-05. 77 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.30D-10 5.88D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.07D-13 2.23D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 5.54D-16 1.70D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 6.60D-16 1.78D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 5.16D-16 2.04D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 2.11D-15 4.43D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 2.96D-16 1.54D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 1.65D-15 3.46D-09. 1 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 3.25D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 776 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.617 0.429 170.136 -0.906 0.959 162.684 160.304 0.665 156.932 -0.438 1.640 152.625 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17118.200S Thu Jul 18 22:08:18 2024 -19.12905 -19.12848 -19.12759 -19.12718 -19.12601 -19.12249 -19.12144 -19.12111 -19.11876 -19.11742 -19.11697 -19.11651 -19.11265 -19.11264 -19.11203 -1.02932 -1.02299 -1.02222 -1.01798 -1.01690 -1.01526 -1.01180 -1.00921 -1.00461 -1.00296 -0.99839 -0.99799 -0.99177 -0.99141 -0.98842 -0.54497 -0.54272 -0.54039 -0.53854 -0.53706 -0.53488 -0.53145 -0.52982 -0.52912 -0.52680 -0.52547 -0.52118 -0.51976 -0.51848 -0.51744 -0.44802 -0.44283 -0.43542 -0.42264 -0.41894 -0.41162 -0.40557 -0.40089 -0.39620 -0.39122 -0.38662 -0.38370 -0.37698 -0.37317 -0.36216 -0.32985 -0.32928 -0.32860 -0.32825 -0.32683 -0.32546 -0.32245 -0.32210 -0.32026 -0.31953 -0.31845 -0.31626 -0.31576 -0.31225 -0.31201 -0.00153 0.02390 0.03082 0.04371 0.05388 0.05714 0.07032 0.07552 0.08278 0.09186 0.09970 0.10300 0.11024 0.11130 0.11560 0.12109 0.12652 0.12917 0.13261 0.13585 0.14075 0.14742 0.15527 0.15664 0.15974 0.16451 0.16920 0.17391 0.17921 0.18189 0.18716 0.19034 0.19753 0.20044 0.20218 0.20729 0.21059 0.21235 0.21389 0.21942 0.22171 0.22386 0.22877 0.23213 0.23501 0.23990 0.25050 0.25121 0.25369 0.25699 0.25857 0.26396 0.26829 0.26910 0.27167 0.27508 0.27790 0.28150 0.28279 0.28905 0.29118 0.29177 0.29526 0.29752 0.30209 0.30375 0.30570 0.31099 0.31849 0.32556 0.34103 0.34248 0.35280 0.35762 0.37003 0.37459 0.38046 0.39251 0.40735 0.42323 0.44245 0.44805 0.45460 0.46416 0.47739 0.48495 0.49859 0.50827 0.51309 0.51987 0.52720 0.53571 0.53945 0.54453 0.55167 0.55515 0.55679 0.56638 0.56875 0.57465 0.58406 0.59069 0.59937 0.60768 0.61184 0.61810 0.62595 0.63009 0.64194 0.64447 0.65053 0.65908 0.66983 0.67419 0.67897 0.68898 0.69807 0.70586 0.71777 0.75566 0.93900 0.95585 0.95722 0.96182 0.96604 0.97459 0.98020 0.99050 0.99784 1.00284 1.01027 1.01502 1.01606 1.02596 1.02956 1.03544 1.04314 1.05156 1.05699 1.05859 1.06189 1.06469 1.07123 1.07580 1.07932 1.08302 1.08806 1.08976 1.09779 1.10220 1.10429 1.10809 1.11660 1.11905 1.12214 1.13098 1.13737 1.13765 1.14047 1.16380 1.17304 1.17560 1.18990 1.21623 1.22796 1.24238 1.24770 1.25535 1.26853 1.27176 1.27940 1.28947 1.29099 1.29848 1.30615 1.31595 1.31805 1.32867 1.32952 1.33703 1.34408 1.35211 1.35631 1.36128 1.37886 1.37965 1.38759 1.39783 1.40339 1.40533 1.41625 1.42366 1.43373 1.44329 1.44837 1.45387 1.46700 1.47491 1.49252 1.49452 1.50816 1.50833 1.53061 1.53504 1.54451 1.56209 1.56521 1.57387 1.59092 1.59654 1.60186 1.60887 1.61443 1.62338 1.63550 1.64020 1.64366 1.66395 1.67245 1.68606 1.69234 1.69837 1.70421 1.71547 1.72392 1.72791 1.74216 1.74546 1.75741 1.76636 1.77419 1.78787 1.79812 1.80861 1.82033 1.83733 1.84618 1.85380 1.86211 1.89130 2.02500 2.03072 2.04435 2.05542 2.06260 2.06619 2.06784 2.14023 2.17679 2.19549 2.22091 2.24475 2.25266 2.29356 2.30821 2.32385 2.33993 2.34393 2.35221 2.36059 2.36992 2.37696 2.37907 2.39581 2.39969 2.43893 2.44799 2.45507 2.47408 2.52181 2.53832 2.54474 2.55538 2.56912 2.58963 2.60669 2.60787 2.64776 2.67443 2.69106 2.69868 2.71808 2.72344 2.73362 2.74146 2.74389 2.75503 2.76061 2.76411 2.79186 2.79741 2.80047 2.81564 2.83413 2.84348 2.86301 2.89025 2.89327 2.92012 2.98020 3.07346 3.07972 3.08227 3.08363 3.08467 3.08926 3.09201 3.09550 3.10564 3.10821 3.11191 3.11664 3.12037 3.12520 3.12823 3.13537 3.14282 3.14576 3.15234 3.15386 3.16038 3.16520 3.16734 3.17526 3.17763 3.18242 3.18685 3.19092 3.20045 3.20544 3.30571 3.30793 3.30845 3.31447 3.31756 3.32036 3.32150 3.32920 3.33614 3.34178 3.35055 3.36991 3.37738 3.38802 3.43196 3.68301 3.68802 3.69171 3.71347 3.71652 3.72152 3.72990 3.73506 3.74466 3.74998 3.75256 3.76175 3.76362 3.78337 3.82012 3.90733 3.91082 3.92160 3.92438 3.92630 3.92918 3.93310 3.93522 3.94555 3.95064 3.95474 3.96360 3.96774 3.98174 4.05240 4.99794 5.00408 5.00708 5.01662 5.02148 5.02393 5.03061 5.03148 5.03477 5.04702 5.05208 5.05804 5.07526 5.11783 5.24269 5.38609 5.39540 5.40390 5.42572 5.43186 5.43796 5.45252 5.45535 5.46067 5.46645 5.47998 5.50536 5.52112 5.54648 5.57129 5.65124 5.65621 5.66709 5.67008 5.67185 5.67776 5.67843 5.68249 5.69788 5.70793 5.75408 5.76915 5.77071 5.79330 5.80355 49.86999 49.88209 49.89541 49.90703 49.91632 49.92024 49.92496 49.92761 49.93104 49.94036 49.95497 49.96101 49.96871 49.97402 49.99757 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.732258 0.444340 0.317323 -0.769257 0.322664 -0.713509 0.381784 0.428924 0.346219 -0.791755 0.338543 -0.758516 0.440247 -0.762999 0.387022 0.374915 -0.697788 0.367324 0.341823 -0.759447 0.390410 0.378166 -0.782851 0.352741 0.417405 -0.801832 0.432614 0.382677 -0.856923 0.482896 0.396673 -0.770013 0.354088 0.404499 -0.869083 0.445121 0.437559 -0.750318 0.387285 0.349257 -0.750903 0.364223 0.359684 0.382367 0.358658 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.013915 -0.017668 0.014493 -0.008871 -0.000945 -0.001062 0.011359 0.009129 -0.012704 0.013459 0.022646 -0.011426 0.013597 -0.013777 -0.004313 0.00000 -5.89181546e-01 -6.02886756e-01 1.24929604e+00 1.74616611e+02 4.28557036e-01 1.70136239e+02 -9.06113366e-01 9.59432705e-01 1.62683948e+02 -5.6504 0.0008 0.0012 0.0013 6.8051 10.0011 28.7107 31.6041 36.4337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6762 31.2980 36.3210 44.5258 48.4403 49.9712 53.5783 59.0392 63.3935 65.3781 69.0146 71.5075 77.0114 80.2766 85.6096 86.5087 103.8894 133.5307 142.2705 153.5539 168.2951 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF270/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=41/1,2,3 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 15-agua/ CONF270 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 525 A 510 A 510 780 525 75 75 1435.9691082647 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482122750 PCM SMD-Coulomb. 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4.966726 5.787399 4.862263 5.159474 5.753193 4.457945 3.214698 3.665951 3.669126 5.266591 5.696278 4.480283 0.964885 0.000000 6.354221 7.453642 8.253421 3.691194 4.456807 4.429688 4.437774 3.789810 4.205713 7.197984 8.057931 8.046825 7.367356 6.035199 6.403322 5.597720 2.965836 2.913166 2.154328 5.203002 5.859867 4.987097 4.990730 5.688806 4.184331 1.730971 2.259500 2.115354 4.288650 4.839736 3.691447 0.990490 1.567379 0.000000 3.911699 4.458892 5.112103 4.993656 5.866968 3.868139 3.341951 4.470903 3.508396 4.357901 5.254108 5.005154 4.452579 4.245845 4.152171 4.066221 3.999399 3.955451 3.431446 2.751466 3.141331 3.045215 4.067290 4.975385 3.872877 4.372278 4.456283 4.186136 2.765712 3.153606 1.780048 2.761288 3.403026 3.223055 0.000000 4.754685 5.350470 6.091921 4.664709 5.556062 4.089613 3.688921 4.313296 3.760765 5.149987 6.016066 5.975064 5.410801 4.714894 4.767867 4.379070 3.423228 3.469213 2.699765 3.183395 3.772180 3.285534 4.039045 4.892900 3.636432 3.673766 3.874139 3.613923 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3.916363 3.309868 5.489396 6.089785 3.012277 2.368084 4.579652 2.946439 4.533597 5.408733 3.154192 2.219372 4.906117 4.619450 5.417994 6.752571 6.303083 6.449941 5.033186 4.681944 5.490650 6.452557 7.392278 6.485192 6.292516 5.923798 5.928856 3.075289 3.609979 2.958364 5.892083 6.570286 5.937011 3.476240 4.305343 3.904161 5.535745 4.616381 6.029102 1.896093 2.683744 1.524696 2.314447 0.000000 H30O15 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6081,2.8178,-.7778;-4.1901,.5883,.0471;-4.3439,2.7081,.7653;4.2859,2.1356,.0345;4.8925,2.4498,-.647;1.7329,2.6302,-.8023;1.2268,2.8007,.0184;3.383,2.3366,-.3078;1.277,1.8709,-1.1967;-4.0971,-.3952,.0898;-4.9932,-.7529,.0834;-4.1966,2.3094,-.1012;-3.2564,2.5167,-.3261;-2.2432,-1.395,-1.753;-2.9475,-1.0359,-1.1745;-1.9032,-2.1694,-1.2594;1.4711,-3.1957,-.1724;1.6584,-2.5447,-.8796;1.7205,-2.7226,.6455;-2.1866,-1.5805,1.7593;-2.8899,-1.138,1.2417;-1.8676,-2.2918,1.1666;-1.217,-3.4178,-.1164;-1.4626,-4.3499,-.158;-.2266,-3.3873,-.136;3.9957,-.6173,-.0416;4.1526,.3517,-.011;3.3645,-.7462,-.7783;-.2128,.3758,-1.2047;-.9387,-.2455,-1.4563;-.1218,.2643,-.2291;2.2621,-1.4242,1.8758;2.6852,-1.5968,2.7256;2.9696,-1.0831,1.2724;-.0173,.0978,1.5401;.7837,-.4357,1.7324;-.7931,-.4924,1.6898;1.9932,-1.0847,-1.9413;1.2084,-.5134,-1.7647;2.0889,-1.1294,-2.9003;.1004,2.8216,1.472;.2839,3.2525,2.3151;-1.1793,1.9843,-1.0619;.0479,1.8558,1.6527;-1.1298,3.0321,.0446; 0.3333699 0.2372373 0.1751645 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= 510 RedAO= T EigKep= 1.04D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22658784743 -1147.22658785 1 1.143314322841e+03 -5.583698696117e+03 1.857221762277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT225.500S Thu Jul 18 22:08:34 2024 -19.12905 -19.12848 -19.12759 -19.12718 -19.12601 -19.12249 -19.12144 -19.12111 -19.11876 -19.11742 -19.11697 -19.11651 -19.11265 -19.11264 -19.11203 -1.02932 -1.02299 -1.02222 -1.01798 -1.01690 -1.01526 -1.01180 -1.00921 -1.00461 -1.00296 -0.99839 -0.99799 -0.99177 -0.99141 -0.98842 -0.54497 -0.54272 -0.54039 -0.53854 -0.53706 -0.53488 -0.53145 -0.52982 -0.52912 -0.52680 -0.52547 -0.52118 -0.51976 -0.51848 -0.51744 -0.44802 -0.44283 -0.43542 -0.42264 -0.41894 -0.41162 -0.40557 -0.40089 -0.39620 -0.39122 -0.38662 -0.38370 -0.37698 -0.37317 -0.36216 -0.32985 -0.32928 -0.32860 -0.32825 -0.32683 -0.32546 -0.32245 -0.32210 -0.32026 -0.31953 -0.31845 -0.31626 -0.31576 -0.31225 -0.31201 -0.00153 0.02390 0.03082 0.04371 0.05388 0.05714 0.07032 0.07552 0.08278 0.09186 0.09970 0.10300 0.11024 0.11130 0.11560 0.12109 0.12652 0.12917 0.13261 0.13585 0.14075 0.14742 0.15527 0.15664 0.15974 0.16451 0.16920 0.17391 0.17921 0.18189 0.18716 0.19034 0.19753 0.20044 0.20218 0.20729 0.21059 0.21235 0.21389 0.21942 0.22171 0.22386 0.22877 0.23213 0.23501 0.23990 0.25050 0.25121 0.25369 0.25699 0.25857 0.26396 0.26829 0.26910 0.27167 0.27508 0.27790 0.28150 0.28279 0.28905 0.29118 0.29177 0.29526 0.29752 0.30209 0.30375 0.30570 0.31099 0.31849 0.32556 0.34103 0.34248 0.35280 0.35762 0.37003 0.37459 0.38046 0.39251 0.40735 0.42323 0.44245 0.44805 0.45460 0.46416 0.47739 0.48495 0.49859 0.50827 0.51309 0.51987 0.52720 0.53571 0.53945 0.54453 0.55167 0.55515 0.55679 0.56638 0.56875 0.57465 0.58406 0.59069 0.59937 0.60768 0.61184 0.61810 0.62595 0.63009 0.64194 0.64447 0.65053 0.65908 0.66983 0.67419 0.67897 0.68898 0.69807 0.70586 0.71777 0.75566 0.93900 0.95585 0.95722 0.96182 0.96604 0.97459 0.98020 0.99050 0.99784 1.00284 1.01027 1.01502 1.01606 1.02596 1.02956 1.03544 1.04314 1.05156 1.05699 1.05859 1.06189 1.06469 1.07123 1.07580 1.07932 1.08302 1.08806 1.08976 1.09779 1.10220 1.10429 1.10809 1.11660 1.11905 1.12214 1.13098 1.13737 1.13765 1.14047 1.16380 1.17304 1.17560 1.18990 1.21623 1.22796 1.24238 1.24770 1.25535 1.26853 1.27176 1.27940 1.28947 1.29099 1.29848 1.30615 1.31595 1.31805 1.32867 1.32952 1.33703 1.34408 1.35211 1.35631 1.36128 1.37886 1.37965 1.38759 1.39783 1.40339 1.40533 1.41625 1.42366 1.43373 1.44329 1.44837 1.45387 1.46700 1.47491 1.49252 1.49452 1.50816 1.50833 1.53061 1.53504 1.54451 1.56209 1.56521 1.57387 1.59092 1.59654 1.60186 1.60887 1.61443 1.62338 1.63550 1.64020 1.64366 1.66395 1.67245 1.68606 1.69234 1.69837 1.70421 1.71547 1.72392 1.72791 1.74216 1.74546 1.75741 1.76636 1.77419 1.78787 1.79812 1.80861 1.82033 1.83733 1.84618 1.85380 1.86211 1.89130 2.02500 2.03072 2.04435 2.05542 2.06260 2.06619 2.06784 2.14023 2.17679 2.19549 2.22091 2.24475 2.25266 2.29356 2.30821 2.32385 2.33993 2.34393 2.35221 2.36059 2.36992 2.37696 2.37907 2.39581 2.39969 2.43893 2.44799 2.45507 2.47408 2.52181 2.53832 2.54474 2.55538 2.56912 2.58963 2.60669 2.60787 2.64776 2.67443 2.69106 2.69868 2.71808 2.72344 2.73362 2.74146 2.74389 2.75503 2.76061 2.76411 2.79186 2.79741 2.80047 2.81564 2.83413 2.84348 2.86301 2.89025 2.89327 2.92012 2.98020 3.07346 3.07972 3.08227 3.08363 3.08467 3.08926 3.09201 3.09550 3.10564 3.10821 3.11191 3.11664 3.12037 3.12520 3.12823 3.13537 3.14282 3.14576 3.15234 3.15386 3.16038 3.16520 3.16734 3.17526 3.17763 3.18242 3.18685 3.19092 3.20045 3.20544 3.30571 3.30793 3.30845 3.31447 3.31756 3.32036 3.32150 3.32920 3.33614 3.34178 3.35055 3.36991 3.37738 3.38802 3.43196 3.68301 3.68802 3.69171 3.71347 3.71652 3.72152 3.72990 3.73506 3.74466 3.74998 3.75256 3.76175 3.76362 3.78337 3.82012 3.90733 3.91082 3.92160 3.92438 3.92630 3.92918 3.93310 3.93522 3.94555 3.95064 3.95474 3.96360 3.96774 3.98174 4.05240 4.99794 5.00408 5.00708 5.01662 5.02147 5.02393 5.03061 5.03148 5.03477 5.04702 5.05208 5.05804 5.07526 5.11783 5.24269 5.38609 5.39540 5.40390 5.42572 5.43186 5.43796 5.45252 5.45535 5.46067 5.46645 5.47998 5.50536 5.52112 5.54648 5.57129 5.65124 5.65621 5.66709 5.67008 5.67185 5.67776 5.67843 5.68249 5.69788 5.70793 5.75408 5.76915 5.77071 5.79330 5.80355 49.86999 49.88209 49.89541 49.90703 49.91632 49.92024 49.92496 49.92761 49.93104 49.94036 49.95497 49.96101 49.96871 49.97402 49.99757 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.732258 0.444340 0.317323 -0.769257 0.322664 -0.713509 0.381784 0.428925 0.346219 -0.791755 0.338543 -0.758516 0.440247 -0.762999 0.387022 0.374915 -0.697788 0.367324 0.341823 -0.759448 0.390410 0.378166 -0.782851 0.352741 0.417405 -0.801832 0.432614 0.382677 -0.856923 0.482896 0.396673 -0.770013 0.354088 0.404499 -0.869083 0.445121 0.437559 -0.750318 0.387285 0.349257 -0.750903 0.364223 0.359684 0.382367 0.358658 -0.00000 -1.4976 -1.5324 3.1754 3.8307 -104.6052 -107.5983 -96.1847 10.8542 -13.5151 13.8725 -1.8091 -4.8022 6.6113 10.8542 -13.5151 13.8725 -123.7082 -56.2300 11.7805 -35.9001 -0.3939 15.9911 78.8456 12.0046 57.0500 -52.1318 -3790.4086 -2563.9772 -820.6943 341.5893 -327.6685 237.5067 196.0004 -4.4818 75.5202 -1159.9925 -796.5993 -568.8685 -3.5880 -79.5798 -113.5691 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF270 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2265878 RMSD=1.604e-09 Dipole=-0.8008044,0.0323031,1.2763288 Quadrupole=5.0141654,-11.7089402,6.6947748,-3.3070707,2.1856732,13.1369154 PG=C01 [X(H30O15)] 0 1.3126683603 2.999376164 -0.6110928576 0 -1.9869929391 3.7066374743 0.3532071036 0 -0.3463838554 5.0298618754 1.1217706195 0 4.2549485672 -2.203248364 -0.2367846239 0 4.8479950109 -2.4590808821 -0.9536972236 0 3.1284507468 0.2012177109 -0.8785780525 0 2.9898599196 0.6521622429 -0.0205531458 0 3.8764555052 -1.3342573467 -0.5094573346 0 2.2361763456 0.1481886349 -1.2540402645 0 -2.7254076121 3.0492898741 0.3699512887 0 -3.5423603897 3.5602254346 0.4208461924 0 -0.6046139243 4.7364538671 0.2393479606 0 0.1106176217 4.1174237983 -0.0482732549 0 -2.4898301211 1.0956355613 -1.6201305484 0 -2.5993690867 1.8340640028 -0.9857337836 0 -2.9019677647 0.3313292311 -1.1673936029 0 -1.7144780617 -3.0648809495 -0.3452556672 0 -1.0971101339 -2.7829769195 -1.051192393 0 -1.1637145137 -3.0435792146 0.4617732323 0 -2.5130551592 0.6971552941 1.8747772803 0 -2.5836547129 1.5599229548 1.417651488 0 -2.9154213148 0.062332678 1.2470332569 0 -3.4757557091 -1.0359760953 -0.1009623979 0 -4.3743213793 -1.3846431893 -0.1430720964 0 -2.8682518237 -1.8138520234 -0.1909297642 0 1.8585667116 -3.5866121054 -0.3454618091 0 2.7344788511 -3.1440344725 -0.3073320901 0 1.3631499233 -3.1034389567 -1.0373975598 0 0.1508778496 0.4668405287 -1.1843573105 0 -0.7852271686 0.7024796825 -1.3953591896 0 0.1403409861 0.2601425923 -0.2201684131 0 0.2366643411 -2.7996983938 1.6751787368 0 0.3690381071 -3.3009294028 2.4889643126 0 0.9128528302 -3.1264075933 1.0293458896 0 0.1144084834 -0.0447653256 1.5333797028 0 0.1604235358 -1.0172680412 1.6573713958 0 -0.8153093043 0.2214929352 1.7268024695 0 0.2510958089 -2.1184024535 -2.1055012155 0 0.2549364713 -1.1622689772 -1.862025859 0 0.2459031008 -2.1552571031 -3.0695954891 0 2.3818509393 1.4703729745 1.510144367 0 2.8603222616 1.5180967669 2.346201509 0 0.8845287076 2.1827628583 -0.94137417 0 1.5757359221 0.9309218131 1.6752598454 0 1.789379941 2.6836343096 0.1789249735 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3127,2.9994,-.6111;-1.987,3.7066,.3532;-.3464,5.0299,1.1218;4.2549,-2.2032,-.2368;4.848,-2.4591,-.9537;3.1285,.2012,-.8786;2.9899,.6522,-.0206;3.8765,-1.3343,-.5095;2.2362,.1482,-1.254;-2.7254,3.0493,.37;-3.5424,3.5602,.4208;-.6046,4.7365,.2393;.1106,4.1174,-.0483;-2.4898,1.0956,-1.6201;-2.5994,1.8341,-.9857;-2.902,.3313,-1.1674;-1.7145,-3.0649,-.3453;-1.0971,-2.783,-1.0512;-1.1637,-3.0436,.4618;-2.5131,.6972,1.8748;-2.5837,1.5599,1.4177;-2.9154,.0623,1.247;-3.4758,-1.036,-.101;-4.3743,-1.3846,-.1431;-2.8683,-1.8139,-.1909;1.8586,-3.5866,-.3455;2.7345,-3.144,-.3073;1.3632,-3.1034,-1.0374;.1509,.4668,-1.1844;-.7852,.7025,-1.3954;.1403,.2601,-.2202;.2367,-2.7997,1.6752;.369,-3.3009,2.489;.9129,-3.1264,1.0293;.1144,-.0448,1.5334;.1604,-1.0173,1.6574;-.8153,.2215,1.7268;.2511,-2.1184,-2.1055;.2549,-1.1623,-1.862;.2459,-2.1553,-3.0696;2.3819,1.4704,1.5101;2.8603,1.5181,2.3462;.8845,2.1828,-.9414;1.5757,.9309,1.6753;1.7894,2.6836,.1789; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF270/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF270 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 525 A 510 A 510 780 525 75 75 1435.9691082647 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482122750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.509681 0.000000 3.142951 2.243482 0.000000 5.988691 8.616071 8.679621 0.000000 6.512347 9.297373 9.347374 0.964945 0.000000 3.346387 6.322423 6.276279 2.731731 3.168543 0.000000 2.944677 5.851374 5.621359 3.130587 3.742093 0.979166 0.000000 5.036240 7.780414 7.809948 0.986282 1.551279 1.747411 2.229561 0.000000 3.065211 5.751605 6.012057 3.261826 3.702655 0.969504 1.530856 2.332931 0.000000 4.155839 0.988758 3.185538 8.756864 9.457834 6.628574 6.209911 7.973296 5.972525 0.000000 4.995073 1.563707 3.586836 9.718443 10.417268 7.580973 7.163907 8.936457 6.916555 0.964913 0.000000 2.723355 1.727558 0.965112 8.485371 9.106592 5.979456 5.446947 7.582495 5.599328 2.713180 3.169670 0.000000 1.735431 2.174834 1.552545 7.560550 8.155547 5.013322 4.505424 6.641916 4.661191 3.059226 3.724888 0.988676 0.000000 4.370513 3.311229 5.252668 7.634679 8.180698 5.737156 5.725585 6.904170 4.833923 2.798694 3.368621 4.501917 4.285355 0.000000 4.099066 2.382079 4.441919 7.990149 8.596241 5.956978 5.793785 7.225054 5.128027 1.824977 2.418126 3.728772 3.665596 0.979660 0.000000 5.019074 3.813412 5.817860 7.649285 8.239780 6.038733 6.010974 7.010997 5.142137 3.127605 3.654912 5.163514 4.966147 0.979282 1.543625 0.000000 6.783030 6.812898 8.339587 6.032266 6.618402 5.865645 6.004385 5.854960 5.172753 6.238316 6.915208 7.901543 7.416514 4.419997 5.019254 3.690567 0.000000 6.279835 6.699203 8.144066 5.444619 5.954720 5.175962 5.437437 5.208514 4.443386 6.219834 6.955743 7.645253 7.076721 4.160168 4.855732 3.601377 0.979265 0.000000 6.618219 6.801103 8.141503 5.527753 6.203696 5.545082 5.580620 5.410026 4.968969 6.290498 7.019250 7.803267 7.291367 4.819337 5.286566 4.131067 0.977287 1.536690 0.000000 5.110375 3.413049 4.902431 7.660085 8.493948 6.297103 5.820342 7.115972 5.713673 2.800381 3.372025 4.757385 4.720171 3.517628 3.079373 3.088670 4.440629 4.762092 4.220236 0.000000 4.622679 2.469298 4.139251 7.979042 8.775255 6.304514 5.827223 7.336420 5.688735 1.826467 2.431861 3.923691 3.993601 3.074489 2.419021 2.879796 5.025149 5.212081 4.911432 0.978936 0.000000 5.473171 3.865470 5.593924 7.664775 8.454074 6.408268 6.068527 7.152993 5.727277 3.118861 3.648409 5.310619 5.222882 3.077251 2.867781 2.429403 3.709058 4.084591 3.651274 0.979265 1.543359 0.000000 6.282779 4.991500 6.934150 7.819512 8.487474 6.763939 6.682848 7.369590 5.946260 4.180213 4.626207 6.456022 6.278724 2.797086 3.128579 1.826481 2.697820 3.100468 3.113306 2.798943 3.136993 1.826841 0.000000 7.195868 5.645066 7.679192 8.668518 9.320013 7.703734 7.641646 8.259061 6.876227 4.758348 5.045977 7.198942 7.099043 3.447433 3.771022 2.482261 3.152593 3.676973 3.664137 3.445274 3.783228 2.480831 0.964760 0.000000 6.389350 5.616806 7.410764 7.133983 7.780655 6.363475 6.358280 6.769235 5.570906 4.897463 5.450633 6.943753 6.638829 3.263577 3.743167 2.357206 1.708825 2.194584 2.200840 3.270851 3.748451 2.364325 0.991083 1.566766 0.000000 6.613910 8.274537 9.014333 2.769143 3.252377 4.030443 4.399159 3.028510 3.862233 8.096903 8.990802 8.699580 7.905430 6.515887 7.047473 6.220010 3.610935 3.143233 3.175011 6.510853 7.023441 6.216253 5.917814 6.613511 5.050680 0.000000 6.313106 8.346275 8.851363 1.789381 2.313850 3.416467 3.815570 2.149479 3.461690 8.284102 9.212820 8.576159 7.725318 6.855045 7.327457 6.677379 4.449823 3.919791 3.974610 6.859516 7.306526 6.679687 6.561517 7.325127 5.759646 0.982116 0.000000 6.117895 7.715852 8.586914 3.132702 3.544905 3.749969 4.217191 3.118562 3.373750 7.520173 8.402079 8.183281 7.395138 5.728635 6.331126 5.477751 3.154733 2.481082 2.938731 6.160377 6.584184 5.791969 5.344747 6.055795 4.503810 0.978606 1.554087 0.000000 2.844666 4.175031 5.136795 4.987050 5.538694 3.004995 3.073858 4.192776 2.110655 4.166286 5.077964 4.563694 3.823489 2.749294 3.077760 3.055899 4.081262 3.483751 4.094013 4.062990 3.929752 3.934143 4.072428 4.998969 3.911982 4.477770 4.525769 3.773340 0.000000 3.208110 3.677865 5.025412 5.932025 6.474853 3.979347 4.017948 5.163759 3.075075 3.519679 4.366589 4.356356 3.778759 1.763736 2.177013 2.161090 4.019855 3.516266 4.198232 3.698542 3.447112 3.453947 3.454944 4.336577 3.481604 5.146673 5.326143 4.385052 0.988099 0.000000 3.005091 4.090554 4.978747 4.795682 5.485822 3.060355 2.883277 4.072389 2.339648 4.042289 4.986355 4.561083 3.861224 3.094470 3.251051 3.187153 3.809433 3.388578 3.616654 3.408854 3.433953 3.395511 3.843213 4.805563 3.654304 4.214916 4.280838 3.671077 0.986152 1.559940 0.000000 6.325669 7.001762 7.870719 4.489762 5.318964 4.887699 4.729792 4.490905 4.611769 6.684920 7.503533 7.717704 7.129709 5.785020 6.049405 5.266361 2.821247 3.035183 1.868928 4.452952 5.198732 4.279039 4.477439 5.154571 3.754299 2.707912 3.207490 2.952846 4.342186 4.768408 3.600590 0.000000 7.084818 7.695345 8.472493 4.871849 5.711539 5.587462 5.365941 5.016005 5.421504 7.375032 8.164043 8.402875 7.844509 6.662400 6.874091 6.104239 3.525558 3.866597 2.554420 4.966726 5.787399 4.862263 5.159474 5.753193 4.457945 3.214698 3.665951 3.669126 5.266591 5.696278 4.480283 0.964885 0.000000 6.354221 7.453642 8.253421 3.691194 4.456807 4.429688 4.437774 3.789810 4.205713 7.197984 8.057931 8.046825 7.367356 6.035199 6.403322 5.597720 2.965836 2.913166 2.154328 5.203002 5.859867 4.987097 4.990730 5.688806 4.184331 1.730971 2.259500 2.115354 4.288650 4.839736 3.691447 0.990490 1.567379 0.000000 3.911699 4.458892 5.112103 4.993656 5.866968 3.868139 3.341951 4.470903 3.508396 4.357901 5.254108 5.005154 4.452579 4.245845 4.152171 4.066221 3.999399 3.955451 3.431446 2.751466 3.141331 3.045215 4.067290 4.975385 3.872877 4.372278 4.456283 4.186136 2.765712 3.153606 1.780048 2.761288 3.403026 3.223055 0.000000 4.754685 5.350470 6.091921 4.664709 5.556062 4.089613 3.688921 4.313296 3.760765 5.149987 6.016066 5.975064 5.410801 4.714894 4.767867 4.379070 3.423228 3.469213 2.699765 3.183395 3.772180 3.285534 4.039045 4.892900 3.636432 3.673766 3.874139 3.613923 3.205946 3.629181 2.270977 1.784149 2.439298 2.325733 0.981454 0.000000 4.208406 3.925027 4.868918 5.953365 6.814952 4.726697 4.209280 5.425299 4.266423 3.672323 4.504383 4.758339 4.380241 3.843190 3.625067 3.569675 3.987754 4.101647 3.518861 1.769320 2.239200 2.160088 3.464091 4.329281 3.469135 5.093678 5.297686 4.841659 3.077103 3.159137 2.169207 3.199517 3.793551 3.831635 0.986246 1.578418 0.000000 5.436161 6.707114 7.865745 4.419292 4.751231 3.894246 4.418582 4.038004 3.130969 6.456972 7.281453 7.295177 6.567911 4.251858 5.000102 4.101590 2.803171 1.835997 3.073847 5.604508 5.829107 5.101169 4.367980 5.077796 3.672692 2.799525 3.233036 1.829701 2.746276 3.087984 3.037141 3.841603 4.745671 3.358759 4.190478 3.921725 4.615071 0.000000 4.472462 5.799979 6.899791 4.441300 4.858289 3.329167 3.763375 3.869680 2.451990 5.621512 6.475563 6.320564 5.584414 3.562357 4.230007 3.560814 3.130354 2.261012 3.309372 5.008287 5.120958 4.606199 4.127391 4.943104 3.601587 3.278572 3.534487 2.382497 1.767501 2.185636 2.175335 3.897862 4.849536 3.556786 3.577337 3.523651 3.992482 0.986654 0.000000 5.809687 7.145853 8.339322 4.909131 5.074306 4.320025 4.970670 4.517661 3.544473 6.909883 7.694210 7.692085 6.963707 4.489264 5.324729 4.439659 3.477433 2.504330 3.904703 6.339947 6.476445 5.791801 4.890431 5.523120 4.254555 3.474243 3.847179 2.505418 3.230874 3.468855 3.736915 4.788348 5.676734 4.264889 5.065456 4.862771 5.457155 0.964812 1.563436 0.000000 2.825004 5.042438 4.501562 4.478365 5.252903 2.806094 1.839070 3.765446 3.067590 5.465996 6.375761 4.604474 3.820215 5.802786 5.583389 6.032029 6.386779 6.062557 5.834885 4.968997 4.967174 5.487522 6.571834 7.518651 6.422100 5.412042 4.971954 5.333618 3.639321 4.366004 3.079449 4.781482 5.270183 4.849692 2.727174 3.338379 3.439255 5.521985 4.777667 6.219444 0.000000 3.651713 5.679630 4.910671 4.739748 5.536977 3.493604 2.523519 4.162119 3.902300 6.119681 6.990825 5.177107 4.477822 6.673409 6.403894 6.852573 7.012590 6.760384 6.368110 5.456131 5.522757 6.056949 7.256568 8.183059 7.096159 5.857185 5.365869 5.920208 4.572863 5.287205 3.945504 5.096784 5.426775 5.205590 3.262401 3.767229 3.946531 6.312673 5.628639 7.046955 0.964471 0.000000 0.979411 3.499110 3.725276 5.576134 6.103764 2.994270 2.760991 4.637630 2.462560 3.937269 4.832225 3.183236 2.267042 3.609550 3.501586 4.220953 5.886252 5.347665 5.786085 4.656320 4.240428 4.870829 5.484401 6.404621 5.533485 5.881288 5.674425 5.308694 1.881934 2.277153 2.184130 5.664892 6.488747 5.663200 3.417510 4.185452 3.722257 4.500717 3.526078 4.873970 2.959631 3.892775 0.000000 3.094369 4.705896 4.560943 4.545010 5.395481 3.076602 2.225587 3.898376 3.103168 4.969019 5.889117 4.614959 3.907804 5.235987 5.032699 5.337604 5.556476 5.326415 4.977328 4.100325 4.214562 4.594379 5.704491 6.638626 5.546663 4.956957 4.677459 4.866186 3.228467 3.880082 2.470415 3.963665 4.475131 4.161555 1.762831 2.408085 2.494603 5.034601 4.317215 5.814345 0.983917 1.563681 2.981886 0.000000 0.975231 3.916363 3.309868 5.489396 6.089785 3.012277 2.368084 4.579652 2.946439 4.533597 5.408733 3.154192 2.219372 4.906117 4.619450 5.417994 6.752571 6.303083 6.449941 5.033186 4.681944 5.490650 6.452557 7.392278 6.485192 6.292516 5.923798 5.928856 3.075289 3.609979 2.958364 5.892083 6.570286 5.937011 3.476240 4.305343 3.904161 5.535745 4.616381 6.029102 1.896093 2.683744 1.524696 2.314447 0.000000 H30O15 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6081,2.8178,-.7778;-4.1901,.5883,.0471;-4.3439,2.7081,.7653;4.2859,2.1356,.0345;4.8925,2.4498,-.647;1.7329,2.6302,-.8023;1.2268,2.8007,.0184;3.383,2.3366,-.3078;1.277,1.8709,-1.1967;-4.0971,-.3952,.0898;-4.9932,-.7529,.0834;-4.1966,2.3094,-.1012;-3.2564,2.5167,-.3261;-2.2432,-1.395,-1.753;-2.9475,-1.0359,-1.1745;-1.9032,-2.1694,-1.2594;1.4711,-3.1957,-.1724;1.6584,-2.5447,-.8796;1.7205,-2.7226,.6455;-2.1866,-1.5805,1.7593;-2.8899,-1.138,1.2417;-1.8676,-2.2918,1.1666;-1.217,-3.4178,-.1164;-1.4626,-4.3499,-.158;-.2266,-3.3873,-.136;3.9957,-.6173,-.0416;4.1526,.3517,-.011;3.3645,-.7462,-.7783;-.2128,.3758,-1.2047;-.9387,-.2455,-1.4563;-.1218,.2643,-.2291;2.2621,-1.4242,1.8758;2.6852,-1.5968,2.7256;2.9696,-1.0831,1.2724;-.0173,.0978,1.5401;.7837,-.4357,1.7324;-.7931,-.4924,1.6898;1.9932,-1.0847,-1.9413;1.2084,-.5134,-1.7647;2.0889,-1.1294,-2.9003;.1004,2.8216,1.472;.2839,3.2525,2.3151;-1.1793,1.9843,-1.0619;.0479,1.8558,1.6527;-1.1298,3.0321,.0446; 0.3333699 0.2372373 0.1751645 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= 510 RedAO= T EigKep= 1.04D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22658784743 -1147.22658785 1 1.143314322841e+03 -5.583698696117e+03 1.857221762277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT15363.900S Thu Jul 18 22:25:55 2024 -19.12905 -19.12848 -19.12759 -19.12718 -19.12601 -19.12249 -19.12144 -19.12111 -19.11876 -19.11742 -19.11697 -19.11651 -19.11265 -19.11264 -19.11203 -1.02932 -1.02299 -1.02222 -1.01798 -1.01690 -1.01526 -1.01180 -1.00921 -1.00461 -1.00296 -0.99839 -0.99799 -0.99177 -0.99141 -0.98842 -0.54497 -0.54272 -0.54039 -0.53854 -0.53706 -0.53488 -0.53145 -0.52982 -0.52912 -0.52680 -0.52547 -0.52118 -0.51976 -0.51848 -0.51744 -0.44802 -0.44283 -0.43542 -0.42264 -0.41894 -0.41162 -0.40557 -0.40089 -0.39620 -0.39122 -0.38662 -0.38370 -0.37698 -0.37317 -0.36216 -0.32985 -0.32928 -0.32860 -0.32825 -0.32683 -0.32546 -0.32245 -0.32210 -0.32026 -0.31953 -0.31845 -0.31626 -0.31576 -0.31225 -0.31201 -0.00153 0.02390 0.03082 0.04371 0.05388 0.05714 0.07032 0.07552 0.08278 0.09186 0.09970 0.10300 0.11024 0.11130 0.11560 0.12109 0.12652 0.12917 0.13261 0.13585 0.14075 0.14742 0.15527 0.15664 0.15974 0.16451 0.16920 0.17391 0.17921 0.18189 0.18716 0.19034 0.19753 0.20044 0.20218 0.20729 0.21059 0.21235 0.21389 0.21942 0.22171 0.22386 0.22877 0.23213 0.23501 0.23990 0.25050 0.25121 0.25369 0.25699 0.25857 0.26396 0.26829 0.26910 0.27167 0.27508 0.27790 0.28150 0.28279 0.28905 0.29118 0.29177 0.29526 0.29752 0.30209 0.30375 0.30570 0.31099 0.31849 0.32556 0.34103 0.34248 0.35280 0.35762 0.37003 0.37459 0.38046 0.39251 0.40735 0.42323 0.44245 0.44805 0.45460 0.46416 0.47739 0.48495 0.49859 0.50827 0.51309 0.51987 0.52720 0.53571 0.53945 0.54453 0.55167 0.55515 0.55679 0.56638 0.56875 0.57465 0.58406 0.59069 0.59937 0.60768 0.61184 0.61810 0.62595 0.63009 0.64194 0.64447 0.65053 0.65908 0.66983 0.67419 0.67897 0.68898 0.69807 0.70586 0.71777 0.75566 0.93900 0.95585 0.95722 0.96182 0.96604 0.97459 0.98020 0.99050 0.99784 1.00284 1.01027 1.01502 1.01606 1.02596 1.02956 1.03544 1.04314 1.05156 1.05699 1.05859 1.06189 1.06469 1.07123 1.07580 1.07932 1.08302 1.08806 1.08976 1.09779 1.10220 1.10429 1.10809 1.11660 1.11905 1.12214 1.13098 1.13737 1.13765 1.14047 1.16380 1.17304 1.17560 1.18990 1.21623 1.22796 1.24238 1.24770 1.25535 1.26853 1.27176 1.27940 1.28947 1.29099 1.29848 1.30615 1.31595 1.31805 1.32867 1.32952 1.33703 1.34408 1.35211 1.35631 1.36128 1.37886 1.37965 1.38759 1.39783 1.40339 1.40533 1.41625 1.42366 1.43373 1.44329 1.44837 1.45387 1.46700 1.47491 1.49252 1.49452 1.50816 1.50833 1.53061 1.53504 1.54451 1.56209 1.56521 1.57387 1.59092 1.59654 1.60186 1.60887 1.61443 1.62338 1.63550 1.64020 1.64366 1.66395 1.67245 1.68606 1.69234 1.69837 1.70421 1.71547 1.72392 1.72791 1.74216 1.74546 1.75741 1.76636 1.77419 1.78787 1.79812 1.80861 1.82033 1.83733 1.84618 1.85380 1.86211 1.89130 2.02500 2.03072 2.04435 2.05542 2.06260 2.06619 2.06784 2.14023 2.17679 2.19549 2.22091 2.24475 2.25266 2.29356 2.30821 2.32385 2.33993 2.34393 2.35221 2.36059 2.36992 2.37696 2.37907 2.39581 2.39969 2.43893 2.44799 2.45507 2.47408 2.52181 2.53832 2.54474 2.55538 2.56912 2.58963 2.60669 2.60787 2.64776 2.67443 2.69106 2.69868 2.71808 2.72344 2.73362 2.74146 2.74389 2.75503 2.76061 2.76411 2.79186 2.79741 2.80047 2.81564 2.83413 2.84348 2.86301 2.89025 2.89327 2.92012 2.98020 3.07346 3.07972 3.08227 3.08363 3.08467 3.08926 3.09201 3.09550 3.10564 3.10821 3.11191 3.11664 3.12037 3.12520 3.12823 3.13537 3.14282 3.14576 3.15234 3.15386 3.16038 3.16520 3.16734 3.17526 3.17763 3.18242 3.18685 3.19092 3.20045 3.20544 3.30571 3.30793 3.30845 3.31447 3.31756 3.32036 3.32150 3.32920 3.33614 3.34178 3.35055 3.36991 3.37738 3.38802 3.43196 3.68301 3.68802 3.69171 3.71347 3.71652 3.72152 3.72990 3.73506 3.74466 3.74998 3.75256 3.76175 3.76362 3.78337 3.82012 3.90733 3.91082 3.92160 3.92438 3.92630 3.92918 3.93310 3.93522 3.94555 3.95064 3.95474 3.96360 3.96774 3.98174 4.05240 4.99794 5.00408 5.00708 5.01662 5.02147 5.02393 5.03061 5.03148 5.03477 5.04702 5.05208 5.05804 5.07526 5.11783 5.24269 5.38609 5.39540 5.40390 5.42572 5.43186 5.43796 5.45252 5.45535 5.46067 5.46645 5.47998 5.50536 5.52112 5.54648 5.57129 5.65124 5.65621 5.66709 5.67008 5.67185 5.67776 5.67843 5.68249 5.69788 5.70793 5.75408 5.76915 5.77071 5.79330 5.80355 49.86999 49.88209 49.89541 49.90703 49.91632 49.92024 49.92496 49.92761 49.93104 49.94036 49.95497 49.96101 49.96871 49.97402 49.99757 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.732258 0.444340 0.317323 -0.769257 0.322664 -0.713509 0.381784 0.428925 0.346219 -0.791755 0.338543 -0.758516 0.440247 -0.762999 0.387022 0.374915 -0.697788 0.367324 0.341823 -0.759448 0.390410 0.378166 -0.782851 0.352741 0.417405 -0.801832 0.432614 0.382677 -0.856923 0.482896 0.396673 -0.770013 0.354088 0.404499 -0.869083 0.445121 0.437559 -0.750318 0.387285 0.349257 -0.750903 0.364223 0.359684 0.382367 0.358658 -0.00000 -1.4976 -1.5324 3.1754 3.8307 -104.6052 -107.5983 -96.1847 10.8542 -13.5151 13.8725 -1.8091 -4.8022 6.6113 10.8542 -13.5151 13.8725 -123.7082 -56.2300 11.7805 -35.9001 -0.3939 15.9911 78.8456 12.0046 57.0500 -52.1318 -3790.4086 -2563.9772 -820.6943 341.5893 -327.6685 237.5067 196.0004 -4.4818 75.5202 -1159.9925 -796.5993 -568.8685 -3.5880 -79.5798 -113.5691 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF270water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2265878 RMSD=1.604e-09 Dipole=-0.8008044,0.0323031,1.2763288 Quadrupole=5.0141654,-11.7089402,6.6947748,-3.3070707,2.1856732,13.1369154 PG=C01 [X(H30O15)] 0 1.3126683603 2.999376164 -0.6110928576 0 -1.9869929391 3.7066374743 0.3532071036 0 -0.3463838554 5.0298618754 1.1217706195 0 4.2549485672 -2.203248364 -0.2367846239 0 4.8479950109 -2.4590808821 -0.9536972236 0 3.1284507468 0.2012177109 -0.8785780525 0 2.9898599196 0.6521622429 -0.0205531458 0 3.8764555052 -1.3342573467 -0.5094573346 0 2.2361763456 0.1481886349 -1.2540402645 0 -2.7254076121 3.0492898741 0.3699512887 0 -3.5423603897 3.5602254346 0.4208461924 0 -0.6046139243 4.7364538671 0.2393479606 0 0.1106176217 4.1174237983 -0.0482732549 0 -2.4898301211 1.0956355613 -1.6201305484 0 -2.5993690867 1.8340640028 -0.9857337836 0 -2.9019677647 0.3313292311 -1.1673936029 0 -1.7144780617 -3.0648809495 -0.3452556672 0 -1.0971101339 -2.7829769195 -1.051192393 0 -1.1637145137 -3.0435792146 0.4617732323 0 -2.5130551592 0.6971552941 1.8747772803 0 -2.5836547129 1.5599229548 1.417651488 0 -2.9154213148 0.062332678 1.2470332569 0 -3.4757557091 -1.0359760953 -0.1009623979 0 -4.3743213793 -1.3846431893 -0.1430720964 0 -2.8682518237 -1.8138520234 -0.1909297642 0 1.8585667116 -3.5866121054 -0.3454618091 0 2.7344788511 -3.1440344725 -0.3073320901 0 1.3631499233 -3.1034389567 -1.0373975598 0 0.1508778496 0.4668405287 -1.1843573105 0 -0.7852271686 0.7024796825 -1.3953591896 0 0.1403409861 0.2601425923 -0.2201684131 0 0.2366643411 -2.7996983938 1.6751787368 0 0.3690381071 -3.3009294028 2.4889643126 0 0.9128528302 -3.1264075933 1.0293458896 0 0.1144084834 -0.0447653256 1.5333797028 0 0.1604235358 -1.0172680412 1.6573713958 0 -0.8153093043 0.2214929352 1.7268024695 0 0.2510958089 -2.1184024535 -2.1055012155 0 0.2549364713 -1.1622689772 -1.862025859 0 0.2459031008 -2.1552571031 -3.0695954891 0 2.3818509393 1.4703729745 1.510144367 0 2.8603222616 1.5180967669 2.346201509 0 0.8845287076 2.1827628583 -0.94137417 0 1.5757359221 0.9309218131 1.6752598454 0 1.789379941 2.6836343096 0.1789249735 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3127,2.9994,-.6111;-1.987,3.7066,.3532;-.3464,5.0299,1.1218;4.2549,-2.2032,-.2368;4.848,-2.4591,-.9537;3.1285,.2012,-.8786;2.9899,.6522,-.0206;3.8765,-1.3343,-.5095;2.2362,.1482,-1.254;-2.7254,3.0493,.37;-3.5424,3.5602,.4208;-.6046,4.7365,.2393;.1106,4.1174,-.0483;-2.4898,1.0956,-1.6201;-2.5994,1.8341,-.9857;-2.902,.3313,-1.1674;-1.7145,-3.0649,-.3453;-1.0971,-2.783,-1.0512;-1.1637,-3.0436,.4618;-2.5131,.6972,1.8748;-2.5837,1.5599,1.4177;-2.9154,.0623,1.247;-3.4758,-1.036,-.101;-4.3743,-1.3846,-.1431;-2.8683,-1.8139,-.1909;1.8586,-3.5866,-.3455;2.7345,-3.144,-.3073;1.3632,-3.1034,-1.0374;.1509,.4668,-1.1844;-.7852,.7025,-1.3954;.1403,.2601,-.2202;.2367,-2.7997,1.6752;.369,-3.3009,2.489;.9129,-3.1264,1.0293;.1144,-.0448,1.5334;.1604,-1.0173,1.6574;-.8153,.2215,1.7268;.2511,-2.1184,-2.1055;.2549,-1.1623,-1.862;.2459,-2.1553,-3.0696;2.3819,1.4704,1.5101;2.8603,1.5181,2.3462;.8845,2.1828,-.9414;1.5757,.9309,1.6753;1.7894,2.6836,.1789; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF270/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=41/1,2,3 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 15-agua/ CONF270 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 945 A 855 A 855 1200 945 75 75 1435.9691082647 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482122750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.509681 0.000000 3.142951 2.243482 0.000000 5.988691 8.616071 8.679621 0.000000 6.512347 9.297373 9.347374 0.964945 0.000000 3.346387 6.322423 6.276279 2.731731 3.168543 0.000000 2.944677 5.851374 5.621359 3.130587 3.742093 0.979166 0.000000 5.036240 7.780414 7.809948 0.986282 1.551279 1.747411 2.229561 0.000000 3.065211 5.751605 6.012057 3.261826 3.702655 0.969504 1.530856 2.332931 0.000000 4.155839 0.988758 3.185538 8.756864 9.457834 6.628574 6.209911 7.973296 5.972525 0.000000 4.995073 1.563707 3.586836 9.718443 10.417268 7.580973 7.163907 8.936457 6.916555 0.964913 0.000000 2.723355 1.727558 0.965112 8.485371 9.106592 5.979456 5.446947 7.582495 5.599328 2.713180 3.169670 0.000000 1.735431 2.174834 1.552545 7.560550 8.155547 5.013322 4.505424 6.641916 4.661191 3.059226 3.724888 0.988676 0.000000 4.370513 3.311229 5.252668 7.634679 8.180698 5.737156 5.725585 6.904170 4.833923 2.798694 3.368621 4.501917 4.285355 0.000000 4.099066 2.382079 4.441919 7.990149 8.596241 5.956978 5.793785 7.225054 5.128027 1.824977 2.418126 3.728772 3.665596 0.979660 0.000000 5.019074 3.813412 5.817860 7.649285 8.239780 6.038733 6.010974 7.010997 5.142137 3.127605 3.654912 5.163514 4.966147 0.979282 1.543625 0.000000 6.783030 6.812898 8.339587 6.032266 6.618402 5.865645 6.004385 5.854960 5.172753 6.238316 6.915208 7.901543 7.416514 4.419997 5.019254 3.690567 0.000000 6.279835 6.699203 8.144066 5.444619 5.954720 5.175962 5.437437 5.208514 4.443386 6.219834 6.955743 7.645253 7.076721 4.160168 4.855732 3.601377 0.979265 0.000000 6.618219 6.801103 8.141503 5.527753 6.203696 5.545082 5.580620 5.410026 4.968969 6.290498 7.019250 7.803267 7.291367 4.819337 5.286566 4.131067 0.977287 1.536690 0.000000 5.110375 3.413049 4.902431 7.660085 8.493948 6.297103 5.820342 7.115972 5.713673 2.800381 3.372025 4.757385 4.720171 3.517628 3.079373 3.088670 4.440629 4.762092 4.220236 0.000000 4.622679 2.469298 4.139251 7.979042 8.775255 6.304514 5.827223 7.336420 5.688735 1.826467 2.431861 3.923691 3.993601 3.074489 2.419021 2.879796 5.025149 5.212081 4.911432 0.978936 0.000000 5.473171 3.865470 5.593924 7.664775 8.454074 6.408268 6.068527 7.152993 5.727277 3.118861 3.648409 5.310619 5.222882 3.077251 2.867781 2.429403 3.709058 4.084591 3.651274 0.979265 1.543359 0.000000 6.282779 4.991500 6.934150 7.819512 8.487474 6.763939 6.682848 7.369590 5.946260 4.180213 4.626207 6.456022 6.278724 2.797086 3.128579 1.826481 2.697820 3.100468 3.113306 2.798943 3.136993 1.826841 0.000000 7.195868 5.645066 7.679192 8.668518 9.320013 7.703734 7.641646 8.259061 6.876227 4.758348 5.045977 7.198942 7.099043 3.447433 3.771022 2.482261 3.152593 3.676973 3.664137 3.445274 3.783228 2.480831 0.964760 0.000000 6.389350 5.616806 7.410764 7.133983 7.780655 6.363475 6.358280 6.769235 5.570906 4.897463 5.450633 6.943753 6.638829 3.263577 3.743167 2.357206 1.708825 2.194584 2.200840 3.270851 3.748451 2.364325 0.991083 1.566766 0.000000 6.613910 8.274537 9.014333 2.769143 3.252377 4.030443 4.399159 3.028510 3.862233 8.096903 8.990802 8.699580 7.905430 6.515887 7.047473 6.220010 3.610935 3.143233 3.175011 6.510853 7.023441 6.216253 5.917814 6.613511 5.050680 0.000000 6.313106 8.346275 8.851363 1.789381 2.313850 3.416467 3.815570 2.149479 3.461690 8.284102 9.212820 8.576159 7.725318 6.855045 7.327457 6.677379 4.449823 3.919791 3.974610 6.859516 7.306526 6.679687 6.561517 7.325127 5.759646 0.982116 0.000000 6.117895 7.715852 8.586914 3.132702 3.544905 3.749969 4.217191 3.118562 3.373750 7.520173 8.402079 8.183281 7.395138 5.728635 6.331126 5.477751 3.154733 2.481082 2.938731 6.160377 6.584184 5.791969 5.344747 6.055795 4.503810 0.978606 1.554087 0.000000 2.844666 4.175031 5.136795 4.987050 5.538694 3.004995 3.073858 4.192776 2.110655 4.166286 5.077964 4.563694 3.823489 2.749294 3.077760 3.055899 4.081262 3.483751 4.094013 4.062990 3.929752 3.934143 4.072428 4.998969 3.911982 4.477770 4.525769 3.773340 0.000000 3.208110 3.677865 5.025412 5.932025 6.474853 3.979347 4.017948 5.163759 3.075075 3.519679 4.366589 4.356356 3.778759 1.763736 2.177013 2.161090 4.019855 3.516266 4.198232 3.698542 3.447112 3.453947 3.454944 4.336577 3.481604 5.146673 5.326143 4.385052 0.988099 0.000000 3.005091 4.090554 4.978747 4.795682 5.485822 3.060355 2.883277 4.072389 2.339648 4.042289 4.986355 4.561083 3.861224 3.094470 3.251051 3.187153 3.809433 3.388578 3.616654 3.408854 3.433953 3.395511 3.843213 4.805563 3.654304 4.214916 4.280838 3.671077 0.986152 1.559940 0.000000 6.325669 7.001762 7.870719 4.489762 5.318964 4.887699 4.729792 4.490905 4.611769 6.684920 7.503533 7.717704 7.129709 5.785020 6.049405 5.266361 2.821247 3.035183 1.868928 4.452952 5.198732 4.279039 4.477439 5.154571 3.754299 2.707912 3.207490 2.952846 4.342186 4.768408 3.600590 0.000000 7.084818 7.695345 8.472493 4.871849 5.711539 5.587462 5.365941 5.016005 5.421504 7.375032 8.164043 8.402875 7.844509 6.662400 6.874091 6.104239 3.525558 3.866597 2.554420 4.966726 5.787399 4.862263 5.159474 5.753193 4.457945 3.214698 3.665951 3.669126 5.266591 5.696278 4.480283 0.964885 0.000000 6.354221 7.453642 8.253421 3.691194 4.456807 4.429688 4.437774 3.789810 4.205713 7.197984 8.057931 8.046825 7.367356 6.035199 6.403322 5.597720 2.965836 2.913166 2.154328 5.203002 5.859867 4.987097 4.990730 5.688806 4.184331 1.730971 2.259500 2.115354 4.288650 4.839736 3.691447 0.990490 1.567379 0.000000 3.911699 4.458892 5.112103 4.993656 5.866968 3.868139 3.341951 4.470903 3.508396 4.357901 5.254108 5.005154 4.452579 4.245845 4.152171 4.066221 3.999399 3.955451 3.431446 2.751466 3.141331 3.045215 4.067290 4.975385 3.872877 4.372278 4.456283 4.186136 2.765712 3.153606 1.780048 2.761288 3.403026 3.223055 0.000000 4.754685 5.350470 6.091921 4.664709 5.556062 4.089613 3.688921 4.313296 3.760765 5.149987 6.016066 5.975064 5.410801 4.714894 4.767867 4.379070 3.423228 3.469213 2.699765 3.183395 3.772180 3.285534 4.039045 4.892900 3.636432 3.673766 3.874139 3.613923 3.205946 3.629181 2.270977 1.784149 2.439298 2.325733 0.981454 0.000000 4.208406 3.925027 4.868918 5.953365 6.814952 4.726697 4.209280 5.425299 4.266423 3.672323 4.504383 4.758339 4.380241 3.843190 3.625067 3.569675 3.987754 4.101647 3.518861 1.769320 2.239200 2.160088 3.464091 4.329281 3.469135 5.093678 5.297686 4.841659 3.077103 3.159137 2.169207 3.199517 3.793551 3.831635 0.986246 1.578418 0.000000 5.436161 6.707114 7.865745 4.419292 4.751231 3.894246 4.418582 4.038004 3.130969 6.456972 7.281453 7.295177 6.567911 4.251858 5.000102 4.101590 2.803171 1.835997 3.073847 5.604508 5.829107 5.101169 4.367980 5.077796 3.672692 2.799525 3.233036 1.829701 2.746276 3.087984 3.037141 3.841603 4.745671 3.358759 4.190478 3.921725 4.615071 0.000000 4.472462 5.799979 6.899791 4.441300 4.858289 3.329167 3.763375 3.869680 2.451990 5.621512 6.475563 6.320564 5.584414 3.562357 4.230007 3.560814 3.130354 2.261012 3.309372 5.008287 5.120958 4.606199 4.127391 4.943104 3.601587 3.278572 3.534487 2.382497 1.767501 2.185636 2.175335 3.897862 4.849536 3.556786 3.577337 3.523651 3.992482 0.986654 0.000000 5.809687 7.145853 8.339322 4.909131 5.074306 4.320025 4.970670 4.517661 3.544473 6.909883 7.694210 7.692085 6.963707 4.489264 5.324729 4.439659 3.477433 2.504330 3.904703 6.339947 6.476445 5.791801 4.890431 5.523120 4.254555 3.474243 3.847179 2.505418 3.230874 3.468855 3.736915 4.788348 5.676734 4.264889 5.065456 4.862771 5.457155 0.964812 1.563436 0.000000 2.825004 5.042438 4.501562 4.478365 5.252903 2.806094 1.839070 3.765446 3.067590 5.465996 6.375761 4.604474 3.820215 5.802786 5.583389 6.032029 6.386779 6.062557 5.834885 4.968997 4.967174 5.487522 6.571834 7.518651 6.422100 5.412042 4.971954 5.333618 3.639321 4.366004 3.079449 4.781482 5.270183 4.849692 2.727174 3.338379 3.439255 5.521985 4.777667 6.219444 0.000000 3.651713 5.679630 4.910671 4.739748 5.536977 3.493604 2.523519 4.162119 3.902300 6.119681 6.990825 5.177107 4.477822 6.673409 6.403894 6.852573 7.012590 6.760384 6.368110 5.456131 5.522757 6.056949 7.256568 8.183059 7.096159 5.857185 5.365869 5.920208 4.572863 5.287205 3.945504 5.096784 5.426775 5.205590 3.262401 3.767229 3.946531 6.312673 5.628639 7.046955 0.964471 0.000000 0.979411 3.499110 3.725276 5.576134 6.103764 2.994270 2.760991 4.637630 2.462560 3.937269 4.832225 3.183236 2.267042 3.609550 3.501586 4.220953 5.886252 5.347665 5.786085 4.656320 4.240428 4.870829 5.484401 6.404621 5.533485 5.881288 5.674425 5.308694 1.881934 2.277153 2.184130 5.664892 6.488747 5.663200 3.417510 4.185452 3.722257 4.500717 3.526078 4.873970 2.959631 3.892775 0.000000 3.094369 4.705896 4.560943 4.545010 5.395481 3.076602 2.225587 3.898376 3.103168 4.969019 5.889117 4.614959 3.907804 5.235987 5.032699 5.337604 5.556476 5.326415 4.977328 4.100325 4.214562 4.594379 5.704491 6.638626 5.546663 4.956957 4.677459 4.866186 3.228467 3.880082 2.470415 3.963665 4.475131 4.161555 1.762831 2.408085 2.494603 5.034601 4.317215 5.814345 0.983917 1.563681 2.981886 0.000000 0.975231 3.916363 3.309868 5.489396 6.089785 3.012277 2.368084 4.579652 2.946439 4.533597 5.408733 3.154192 2.219372 4.906117 4.619450 5.417994 6.752571 6.303083 6.449941 5.033186 4.681944 5.490650 6.452557 7.392278 6.485192 6.292516 5.923798 5.928856 3.075289 3.609979 2.958364 5.892083 6.570286 5.937011 3.476240 4.305343 3.904161 5.535745 4.616381 6.029102 1.896093 2.683744 1.524696 2.314447 0.000000 H30O15 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6081,2.8178,-.7778;-4.1901,.5883,.0471;-4.3439,2.7081,.7653;4.2859,2.1356,.0345;4.8925,2.4498,-.647;1.7329,2.6302,-.8023;1.2268,2.8007,.0184;3.383,2.3366,-.3078;1.277,1.8709,-1.1967;-4.0971,-.3952,.0898;-4.9932,-.7529,.0834;-4.1966,2.3094,-.1012;-3.2564,2.5167,-.3261;-2.2432,-1.395,-1.753;-2.9475,-1.0359,-1.1745;-1.9032,-2.1694,-1.2594;1.4711,-3.1957,-.1724;1.6584,-2.5447,-.8796;1.7205,-2.7226,.6455;-2.1866,-1.5805,1.7593;-2.8899,-1.138,1.2417;-1.8676,-2.2918,1.1666;-1.217,-3.4178,-.1164;-1.4626,-4.3499,-.158;-.2266,-3.3873,-.136;3.9957,-.6173,-.0416;4.1526,.3517,-.011;3.3645,-.7462,-.7783;-.2128,.3758,-1.2047;-.9387,-.2455,-1.4563;-.1218,.2643,-.2291;2.2621,-1.4242,1.8758;2.6852,-1.5968,2.7256;2.9696,-1.0831,1.2724;-.0173,.0978,1.5401;.7837,-.4357,1.7324;-.7931,-.4924,1.6898;1.9932,-1.0847,-1.9413;1.2084,-.5134,-1.7647;2.0889,-1.1294,-2.9003;.1004,2.8216,1.472;.2839,3.2525,2.3151;-1.1793,1.9843,-1.0619;.0479,1.8558,1.6527;-1.1298,3.0321,.0446; 0.3333699 0.2372373 0.1751645 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= 855 RedAO= T EigKep= 5.49D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 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= 927 927 927 927 927 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23833263215 -1147.26574605198 -0.027413419829 -1147.26585038597 -0.000104333987 -1147.26586881208 -0.000018426113 -1147.26587888112 -0.000010069038 -1147.26587896124 -0.000000080128 -1147.26587898254 -0.000000021299 -1147.26587898300 -0.000000000457 -1147.26587898 8 1.143212585926e+03 -5.584021494355e+03 1.857607006294e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 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. PT3659S Thu Jul 18 22:29:52 2024 -19.12882 -19.12835 -19.12731 -19.12691 -19.12576 -19.12234 -19.12136 -19.12092 -19.11832 -19.11719 -19.11696 -19.11648 -19.11262 -19.11256 -19.11191 -1.02846 -1.02215 -1.02139 -1.01715 -1.01604 -1.01430 -1.01089 -1.00831 -1.00366 -1.00201 -0.99745 -0.99702 -0.99082 -0.99040 -0.98744 -0.54405 -0.54173 -0.53940 -0.53757 -0.53610 -0.53384 -0.53052 -0.52872 -0.52806 -0.52587 -0.52452 -0.52020 -0.51881 -0.51751 -0.51646 -0.44808 -0.44283 -0.43543 -0.42260 -0.41903 -0.41162 -0.40572 -0.40093 -0.39631 -0.39134 -0.38681 -0.38386 -0.37711 -0.37329 -0.36235 -0.33015 -0.32959 -0.32890 -0.32851 -0.32717 -0.32574 -0.32261 -0.32235 -0.32034 -0.31978 -0.31876 -0.31647 -0.31600 -0.31248 -0.31224 -0.00248 0.02265 0.02941 0.04187 0.05235 0.05535 0.06863 0.07390 0.08129 0.09079 0.09845 0.10176 0.10866 0.11025 0.11442 0.11975 0.12504 0.12807 0.13121 0.13446 0.13920 0.14588 0.15356 0.15450 0.15817 0.16294 0.16681 0.17142 0.17697 0.17912 0.18474 0.18800 0.19522 0.19685 0.19967 0.20322 0.20520 0.20942 0.21042 0.21659 0.21705 0.21980 0.22499 0.22938 0.23002 0.23712 0.24636 0.24743 0.24898 0.25262 0.25373 0.25983 0.26553 0.26564 0.26798 0.27133 0.27545 0.27776 0.27910 0.28497 0.28745 0.28940 0.29146 0.29459 0.29936 0.30108 0.30237 0.30528 0.31229 0.31587 0.32543 0.32934 0.34604 0.34754 0.35343 0.36013 0.36851 0.38155 0.39215 0.40626 0.41701 0.43252 0.43693 0.44820 0.45594 0.46596 0.47500 0.48259 0.48397 0.48826 0.49217 0.49976 0.50477 0.50864 0.51434 0.51907 0.52503 0.52797 0.53514 0.53917 0.54248 0.55252 0.55759 0.55994 0.56223 0.56666 0.57222 0.57874 0.58405 0.59115 0.59362 0.60316 0.60751 0.61345 0.61863 0.62578 0.62966 0.63784 0.64451 0.64565 0.64828 0.65865 0.65986 0.66786 0.67940 0.68152 0.68667 0.69843 0.70354 0.70419 0.72176 0.72668 0.74097 0.74575 0.74720 0.75958 0.76220 0.76652 0.77880 0.78607 0.79043 0.79224 0.79621 0.79951 0.81082 0.81445 0.81742 0.82138 0.83254 0.84006 0.84126 0.84368 0.85376 0.85545 0.86449 0.86681 0.86880 0.87816 0.88145 0.88702 0.89150 0.89783 0.90144 0.90348 0.91154 0.91438 0.91712 0.92404 0.92489 0.92900 0.93915 0.93972 0.94375 0.94925 0.95187 0.95785 0.96061 0.96309 0.97325 0.97764 0.98441 0.98911 0.99250 0.99713 0.99813 1.00378 1.00917 1.01043 1.01920 1.02114 1.02551 1.03143 1.03536 1.03749 1.04757 1.04952 1.05187 1.05533 1.06276 1.06723 1.06894 1.07131 1.07848 1.08268 1.08699 1.09268 1.09359 1.10408 1.11018 1.11504 1.11735 1.12058 1.12787 1.13476 1.13931 1.13985 1.14096 1.15008 1.15075 1.15612 1.15863 1.17008 1.17509 1.18237 1.18590 1.19057 1.19657 1.20127 1.21262 1.21537 1.22114 1.22742 1.23525 1.24276 1.24622 1.25148 1.26554 1.27114 1.27841 1.27962 1.28460 1.28787 1.29577 1.30776 1.31146 1.31807 1.32466 1.33565 1.33929 1.34233 1.35538 1.35703 1.36488 1.37104 1.38419 1.38655 1.39700 1.40710 1.41265 1.41884 1.42563 1.43150 1.43570 1.43984 1.44429 1.45881 1.46534 1.47860 1.48276 1.49341 1.50210 1.51381 1.52662 1.53075 1.54020 1.54605 1.54812 1.55173 1.55887 1.56285 1.56731 1.57089 1.57758 1.58145 1.58883 1.59274 1.59791 1.61163 1.61510 1.62468 1.62923 1.63521 1.65063 1.65992 1.67225 1.68730 1.69033 1.70988 1.73255 1.73971 1.75125 1.76648 1.78782 1.81352 1.82173 1.85212 1.86559 1.88409 1.89543 1.89901 1.90903 1.91912 1.94928 1.96088 1.98214 1.99068 2.00968 2.02470 2.03184 2.05271 2.06359 2.06940 2.09535 2.10840 2.11729 2.16197 2.16997 2.17327 2.20720 2.22999 2.23948 2.24220 2.25201 2.25880 2.27080 2.27884 2.29326 2.30883 2.32285 2.33105 2.34598 2.38787 2.39165 2.42470 2.44632 2.70126 2.71758 2.72021 2.72571 2.73513 2.74875 2.76129 2.77014 2.77222 2.78183 2.78919 2.80343 2.81640 2.81980 2.82894 2.84111 2.85408 2.86401 2.87105 2.87661 2.88982 2.91218 2.93002 2.97075 2.97742 3.01320 3.04047 3.05545 3.08428 3.10494 3.11708 3.13399 3.13778 3.15032 3.16905 3.17295 3.17616 3.19748 3.20355 3.20897 3.21693 3.24523 3.24808 3.25525 3.26214 3.27672 3.27997 3.28301 3.28850 3.29625 3.30873 3.30978 3.31514 3.32330 3.32661 3.33711 3.33989 3.35821 3.36902 3.37871 3.38634 3.39572 3.40147 3.40462 3.40998 3.41206 3.41990 3.42656 3.42982 3.43383 3.44252 3.44781 3.45536 3.45659 3.46209 3.47428 3.47779 3.48451 3.48803 3.49718 3.50679 3.50730 3.51063 3.51754 3.51967 3.53021 3.53248 3.53502 3.54828 3.55120 3.55331 3.56191 3.56690 3.57950 3.58305 3.59396 3.59909 3.60849 3.62548 3.63542 3.65087 3.67344 3.67924 3.70451 3.79778 3.80774 3.83558 3.84095 3.85461 3.85970 3.86982 3.90005 3.90508 3.93472 3.96162 3.98715 3.99008 4.00251 4.01417 4.02351 4.02790 4.02946 4.03164 4.03718 4.06703 4.08630 4.08800 4.09712 4.11700 4.12769 4.13928 4.14735 4.14777 4.15117 4.15649 4.16760 4.18415 4.19190 4.19757 4.20963 4.21449 4.22992 4.24329 4.24682 4.26109 4.28112 4.29142 4.29755 4.31145 4.31913 4.32545 4.32901 4.33464 4.34712 4.35956 4.37077 4.37989 4.39517 4.40079 4.40651 4.41039 4.43298 4.44363 4.45777 4.49763 4.63903 4.64466 4.64702 4.65278 4.65666 4.66176 4.67225 4.68379 4.72811 4.73557 4.75210 4.78480 4.79762 4.81542 4.82527 4.82727 4.84623 4.86247 4.86680 4.87193 4.87720 4.88223 4.88639 4.89599 4.91524 4.93230 4.93584 4.94536 4.95501 5.00887 5.03479 5.03839 5.04131 5.05280 5.06152 5.06487 5.07748 5.08609 5.10530 5.15197 5.15340 5.16119 5.16248 5.16637 5.17076 5.17560 5.18324 5.20286 5.20596 5.20971 5.21403 5.23190 5.23684 5.24698 5.26818 5.27414 5.27981 5.28438 5.28735 5.29406 5.29663 5.30338 5.31060 5.32299 5.32374 5.33385 5.33741 5.34086 5.35061 5.35217 5.35669 5.36624 5.37347 5.37819 5.38205 5.39074 5.39362 5.39864 5.40347 5.41146 5.42042 5.42349 5.42784 5.44051 5.44346 5.44357 5.44858 5.45677 5.46202 5.46957 5.47153 5.47351 5.48487 5.49057 5.49542 5.50403 5.50724 5.51079 5.51926 5.53773 5.54689 5.55763 5.56040 5.56705 5.57208 5.57455 5.58149 5.58544 5.58621 5.59160 5.59352 5.59659 5.60202 5.60434 5.60775 5.61367 5.61698 5.62403 5.63205 5.64077 5.65132 5.65715 5.67167 5.68628 5.69341 5.70316 5.71175 5.71734 5.72910 5.73940 5.74458 5.75049 5.76297 5.77372 5.79123 5.80515 5.81166 5.83021 5.86057 5.86875 5.87996 5.89017 5.89685 5.94692 5.95374 5.97534 5.98591 6.00229 6.02928 6.05357 6.93774 6.94641 6.95124 6.95728 6.96109 6.97543 6.98493 6.99366 6.99917 7.00361 7.00824 7.01676 7.02197 7.02616 7.03284 7.03772 7.03908 7.05183 7.05711 7.06108 7.07206 7.08568 7.09940 7.10559 7.10821 7.12224 7.13220 7.14675 7.15550 7.19364 14.36295 14.37238 14.37851 14.38050 14.38242 14.38399 14.38754 14.38974 14.39312 14.39668 14.39993 14.40275 14.40469 14.40610 14.41161 14.41324 14.41599 14.41820 14.42223 14.42437 14.42871 14.43269 14.43535 14.43888 14.44812 14.44876 14.45178 14.45484 14.45614 14.45757 14.46140 14.46998 14.47481 14.47818 14.48156 14.48622 14.49004 14.49323 14.49767 14.51671 14.52464 14.52825 14.53991 14.54418 14.60170 14.66932 14.66988 14.67585 14.67705 14.67959 14.68213 14.68484 14.68925 14.69138 14.69367 14.69667 14.70043 14.71145 14.73116 14.79838 15.05731 15.05966 15.06080 15.06563 15.06638 15.07081 15.07399 15.07745 15.08317 15.08681 15.08890 15.08981 15.09266 15.09745 15.12619 50.01712 50.02189 50.02309 50.02695 50.03598 50.03925 50.04664 50.05123 50.06049 50.06225 50.07264 50.08381 50.11481 50.12158 50.16135 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.812537 0.500083 0.293040 -0.831796 0.297732 -0.783513 0.418990 0.519076 0.346605 -0.784776 0.291426 -0.830984 0.529172 -0.842658 0.430515 0.405267 -0.795387 0.409467 0.380458 -0.862958 0.434707 0.424714 -0.783739 0.307444 0.483406 -0.910660 0.472643 0.435777 -0.949173 0.500681 0.501993 -0.791667 0.311893 0.492438 -0.938606 0.458440 0.473786 -0.755461 0.451847 0.309105 -0.732170 0.321060 0.419031 0.430879 0.354411 -0.00000 -1.4454 -1.4889 3.0609 3.6980 -103.2355 -106.1740 -95.1298 10.2219 -12.7131 13.4202 -1.7224 -4.6609 6.3833 10.2219 -12.7131 13.4202 -120.6182 -55.4212 11.1040 -34.5088 0.1996 15.9093 76.6261 11.4776 55.5120 -49.8772 -3743.2342 -2538.0835 -812.5747 328.1432 -310.3753 229.5660 191.9161 -3.6969 73.0704 -1149.9345 -790.0627 -563.6361 -4.0657 -75.9532 -111.3733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF270 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.265879 RMSD=7.145e-09 Dipole=-0.7761012,0.0289912,1.2302542 Quadrupole=4.6618554,-11.0913896,6.4295342,-3.168384,2.2800125,12.5079096 PG=C01 [X(H30O15)] 0 1.3126683603 2.999376164 -0.6110928576 0 -1.9869929391 3.7066374743 0.3532071036 0 -0.3463838554 5.0298618754 1.1217706195 0 4.2549485672 -2.203248364 -0.2367846239 0 4.8479950109 -2.4590808821 -0.9536972236 0 3.1284507468 0.2012177109 -0.8785780525 0 2.9898599196 0.6521622429 -0.0205531458 0 3.8764555052 -1.3342573467 -0.5094573346 0 2.2361763456 0.1481886349 -1.2540402645 0 -2.7254076121 3.0492898741 0.3699512887 0 -3.5423603897 3.5602254346 0.4208461924 0 -0.6046139243 4.7364538671 0.2393479606 0 0.1106176217 4.1174237983 -0.0482732549 0 -2.4898301211 1.0956355613 -1.6201305484 0 -2.5993690867 1.8340640028 -0.9857337836 0 -2.9019677647 0.3313292311 -1.1673936029 0 -1.7144780617 -3.0648809495 -0.3452556672 0 -1.0971101339 -2.7829769195 -1.051192393 0 -1.1637145137 -3.0435792146 0.4617732323 0 -2.5130551592 0.6971552941 1.8747772803 0 -2.5836547129 1.5599229548 1.417651488 0 -2.9154213148 0.062332678 1.2470332569 0 -3.4757557091 -1.0359760953 -0.1009623979 0 -4.3743213793 -1.3846431893 -0.1430720964 0 -2.8682518237 -1.8138520234 -0.1909297642 0 1.8585667116 -3.5866121054 -0.3454618091 0 2.7344788511 -3.1440344725 -0.3073320901 0 1.3631499233 -3.1034389567 -1.0373975598 0 0.1508778496 0.4668405287 -1.1843573105 0 -0.7852271686 0.7024796825 -1.3953591896 0 0.1403409861 0.2601425923 -0.2201684131 0 0.2366643411 -2.7996983938 1.6751787368 0 0.3690381071 -3.3009294028 2.4889643126 0 0.9128528302 -3.1264075933 1.0293458896 0 0.1144084834 -0.0447653256 1.5333797028 0 0.1604235358 -1.0172680412 1.6573713958 0 -0.8153093043 0.2214929352 1.7268024695 0 0.2510958089 -2.1184024535 -2.1055012155 0 0.2549364713 -1.1622689772 -1.862025859 0 0.2459031008 -2.1552571031 -3.0695954891 0 2.3818509393 1.4703729745 1.510144367 0 2.8603222616 1.5180967669 2.346201509 0 0.8845287076 2.1827628583 -0.94137417 0 1.5757359221 0.9309218131 1.6752598454 0 1.789379941 2.6836343096 0.1789249735