Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF59 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1234,.1246,-1.0136;2.0528,-2.093,.8691;2.3137,.7202,1.7384;-1.8572,-2.7325,-1.536;-2.6183,-3.3211,-1.5734;-.9126,3.4694,.1124;-1.5433,3.142,-.5619;-1.5473,-2.7809,-.5983;-.0397,3.2697,-.2667;1.4614,-2.1544,1.6451;1.4644,-1.2485,2.0093;1.6181,.5256,2.4154;2.0379,.6683,3.2694;3.4292,.9202,.4679;2.8827,1.4862,-.1081;3.3961,.0379,.0561;-2.5936,-.1309,-1.1098;-2.4505,-1.0653,-1.3824;-2.6799,-.1664,-.1307;1.3499,-1.7997,-2.5436;.8287,-1.0969,-2.1024;.829,-2.5977,-2.4059;-2.49,-.2925,1.5951;-3.2822,-.2133,2.1352;-1.8964,.4669,1.8516;-2.6751,2.5475,-1.828;-2.6766,1.5858,-1.6707;-3.5422,2.8405,-1.532;-.8985,1.7078,2.2053;.0077,1.3462,2.2401;-.9091,2.3285,1.4424;-1.1389,-2.7076,1.0597;-.1897,-2.5039,1.2175;-1.613,-1.9019,1.3344;3.1503,-1.7319,-.5236;2.5664,-1.8207,-1.3119;3.8743,-2.3524,-.6513;1.5235,2.4309,-.9597;.9872,1.6112,-1.0522;-.8604,.1341,-1.0713;1.7292,2.6979,-1.8615;.3132,-.2731,-.1552; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520705/Gau-2670471.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520705/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF59/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 14H2O CONF59 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 4 4 4 6 6 6 7 8 9 10 10 11 12 12 14 14 15 16 17 17 17 17 19 20 20 20 23 23 23 25 26 26 29 29 32 32 35 35 38 38 21 39 40 42 10 35 12 14 5 8 18 7 9 31 26 32 38 11 33 12 13 30 15 16 38 35 18 19 27 40 23 21 22 36 24 25 34 29 27 28 30 31 33 34 36 37 39 41 1.7819 1.7198 0.9856 0.9649 0.9776 1.8096 0.9901 1.7025 0.9629 0.9887 1.7763 0.9796 0.9724 1.7523 1.7994 1.7092 1.9046 0.9764 1.741 1.8265 0.9622 1.8159 0.9751 0.9742 1.8615 1.8785 0.9839 0.9835 1.8079 1.7538 1.7408 0.9799 0.9628 1.7313 0.9621 0.9975 1.8513 1.6311 0.9744 0.962 0.9763 0.9836 0.9836 0.9743 0.985 0.962 0.9839 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 39 39 40 5 5 8 7 7 9 2 2 11 3 3 3 11 11 13 3 3 15 18 18 18 19 19 27 4 21 21 22 19 19 19 24 24 25 7 7 27 25 25 30 8 8 33 2 2 2 16 16 36 9 9 9 15 15 39 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 18 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 8 18 18 9 31 31 11 33 33 11 13 30 13 30 30 15 16 16 19 27 40 27 40 40 17 22 36 36 24 25 34 25 34 34 27 28 28 30 31 31 33 34 34 16 36 37 36 37 37 15 39 41 39 41 41 112.336 111.4671 100.5554 119.4501 106.1161 104.62 104.752 108.2449 93.9358 103.9372 107.8272 99.2278 103.6445 113.0364 106.3079 95.6276 105.7371 117.918 112.2177 110.0503 113.927 98.1517 100.7685 104.8913 104.7341 145.3357 90.3311 109.8271 94.0328 84.7614 164.577 104.0228 93.559 105.5654 117.4379 105.3489 88.5692 106.441 122.7327 114.5916 102.3233 104.4642 104.4485 107.0866 107.7778 105.7461 113.2713 101.106 104.6649 91.7084 103.7901 115.4642 114.1716 123.3803 106.3636 131.0193 87.347 113.2059 91.0474 114.4124 105.0407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 12 6 4 6 10 14 14 17 1 23 17 12 6 10 23 20 1 1 10 12 6 4 6 10 14 14 17 1 23 17 12 6 10 23 20 1 1 2 3 7 8 9 11 15 16 19 21 25 27 30 31 33 34 36 39 40 2 3 7 8 9 11 15 16 19 21 25 27 30 31 33 34 36 39 40 35 14 26 32 38 12 38 35 23 20 29 26 29 29 32 32 35 38 17 35 14 26 32 38 12 38 35 23 20 29 26 29 29 32 32 35 38 17 1 1 1 1 4 1 4 1 2 2 1 3 1 1 1 1 6 3 6 1 1 1 1 4 1 4 1 2 2 1 3 1 1 1 1 6 3 6 -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 -2 175.7611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7831 179.6706 177.7332 166.2551 173.4612 171.636 176.7617 168.7284 168.4204 177.5633 173.0204 181.7177 181.2681 183.5353 172.867 170.6152 172.6902 188.0108 173.1641 183.7086 181.1957 173.4936 183.9277 187.7754 169.6459 188.342 177.723 183.9476 179.4418 186.283 173.8995 179.0621 183.5499 184.6157 176.4857 180.6855 185.0786 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 21 21 21 39 39 39 42 42 42 39 39 40 40 42 42 21 21 21 40 40 40 42 42 42 5 5 18 18 9 9 31 31 7 7 9 9 7 7 7 31 31 31 2 2 2 33 33 33 2 2 11 11 11 11 11 33 33 33 11 11 13 13 30 30 5 8 3 3 11 11 13 13 3 3 3 15 15 15 3 3 3 16 16 16 19 27 40 18 18 18 27 27 27 40 40 40 18 18 19 19 40 40 21 21 21 22 22 22 19 19 24 24 34 34 19 19 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 4 12 12 12 12 12 12 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 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 38 38 38 38 38 38 38 38 38 32 32 32 32 26 26 26 26 29 29 29 29 38 38 38 38 38 38 12 12 12 12 12 12 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 18 18 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 18 18 18 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 35 29 29 29 29 29 29 32 32 32 32 32 32 18 19 27 18 19 27 18 19 27 22 36 22 36 22 36 9 15 41 9 15 41 9 15 41 33 34 33 34 27 28 27 28 25 30 25 30 15 39 41 15 39 41 3 13 30 3 13 30 8 34 8 34 16 36 37 16 36 37 15 16 15 16 15 16 17 17 25 31 25 31 25 31 2 36 37 2 36 37 9 39 41 9 39 41 4 4 4 24 25 34 24 25 34 24 25 34 7 28 7 28 7 28 2 16 37 2 16 37 30 31 30 31 30 31 8 33 8 33 8 33 24.6391 129.2602 -120.9792 160.7629 -94.616 15.1446 -80.326 24.2951 134.0557 176.1679 71.1763 -43.8153 -148.8068 65.7863 -39.2053 160.4161 -68.3206 46.6528 24.6431 155.9064 -89.1202 -91.7119 39.5514 154.5248 153.8842 -95.6279 -97.2757 13.2121 78.6081 -172.564 -25.9717 82.8563 2.2057 116.8783 -105.9337 8.7388 -131.8665 -46.5252 56.7063 -23.2681 62.0731 165.3046 -6.444 -114.846 114.6733 -123.6269 127.9711 -2.5096 -4.5653 -114.5893 109.0577 -0.9663 3.4862 -111.2433 131.1664 115.8392 1.1097 -116.4807 112.5813 6.1312 -132.9825 120.5674 -1.4045 -107.8545 133.6968 26.7533 111.5407 -3.6017 3.2744 -111.868 -122.2347 122.6229 -4.2958 100.3168 -124.9009 -104.2926 0.32 135.1023 17.9809 -67.352 -173.5606 119.0707 33.7377 -72.4708 -50.4531 125.0515 43.8044 -106.8643 133.8269 19.4918 80.2313 -39.0775 -153.4127 163.4334 44.1246 -70.2105 -127.1994 126.018 45.3618 -61.4208 -46.9328 -153.7154 57.767 -37.5793 -179.3628 -46.8218 -142.1681 76.0484 -95.7946 17.1035 138.8666 -108.2353 -1.052 111.8461 -9.9063 106.1398 110.8616 -133.0923 -114.8549 1.1912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1303.8008718770 42 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= 476 RedAO= T EigKep= 1.04D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 40 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00180 0.00247 0.00271 0.00290 0.00301 0.00338 0.00379 0.00413 0.00456 0.00545 0.00554 0.00642 0.00700 0.00743 0.00842 0.00886 0.01039 0.01180 0.01219 0.01467 0.01532 0.01616 0.01771 0.01861 0.02064 0.02293 0.02553 0.02755 0.02847 0.02968 0.02969 0.03109 0.03228 0.03445 0.03492 0.03619 0.03726 0.03800 0.04069 0.04164 0.04273 0.04395 0.04434 0.04507 0.04606 0.04661 0.04807 0.04951 0.05001 0.05047 0.05074 0.05167 0.05297 0.05486 0.05514 0.05646 0.05686 0.05813 0.05889 0.06001 0.06102 0.06151 0.06223 0.06327 0.06369 0.06439 0.06518 0.06663 0.06766 0.06913 0.06959 0.07016 0.07079 0.07146 0.07319 0.07425 0.07508 0.07650 0.07665 0.07874 0.08113 0.08228 0.08439 0.08655 0.08973 0.09485 0.09673 0.10188 0.11071 0.14194 0.15801 0.37959 0.40094 0.42890 0.43636 0.44721 0.45452 0.47144 0.48099 0.48787 0.49122 0.49341 0.49486 0.49892 0.50221 0.50761 0.50916 0.51348 0.51462 0.51913 0.53737 0.54476 0.54852 0.54948 0.55019 0.55037 0.55071 0.55990 0.57586 -1.68879188e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 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2.32211 -2.02273 -1.82152 0.11683 1.47655 -2.79224 -0.34535 1.66905 -0.02628 2.00038 -1.90750 0.11916 -2.12632 -0.81005 0.97407 -0.28613 1.03014 2.81427 -0.12761 -2.01113 1.96759 -2.15011 2.24955 -0.05491 -0.01865 -1.98812 1.95534 -0.01413 0.07357 -1.93641 2.27238 2.02425 0.01427 -2.06013 2.09235 0.20517 -2.17645 2.21956 0.10438 -1.78279 2.52467 0.61009 1.93853 -0.13849 0.08283 -1.99418 -2.16570 2.04048 -0.13873 1.63930 -2.30405 -1.94502 -0.16699 2.17284 0.16968 -1.17816 -2.99435 1.97191 0.62408 -1.19212 -0.92846 2.03253 0.68714 -1.88066 2.27365 0.29140 1.48740 -0.64148 -2.62372 2.81830 0.68943 -1.29282 -2.11928 2.09154 0.77403 -1.29833 -0.74951 -2.82187 1.16199 -0.43543 -2.85549 -0.57691 -2.17433 1.68879 -1.63759 0.35249 2.32597 -1.96713 -0.07882 1.91127 -0.10851 1.89447 2.06644 -2.21376 -1.91470 0.08829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001583 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.394655e-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 1 1 1 1 2 2 3 3 4 4 4 6 6 6 7 8 9 10 10 11 12 12 14 14 15 16 17 17 17 17 19 20 20 20 23 23 23 25 26 26 29 29 32 32 35 35 38 38 21 39 40 42 10 35 12 14 5 8 18 7 9 31 26 32 38 11 33 12 13 30 15 16 38 35 18 19 27 40 23 21 22 36 24 25 34 29 27 28 30 31 33 34 36 37 39 41 1.7935 1.7346 0.9824 0.9673 0.9789 1.8275 0.9894 1.7461 0.9649 0.991 1.8736 0.9815 0.9752 1.8095 1.8116 1.7266 1.9224 0.9789 1.7671 1.8347 0.9655 1.8148 0.9766 0.978 1.8923 1.8729 0.9785 0.9823 1.8028 1.8229 1.7777 0.9814 0.9765 1.7814 0.9647 0.9922 1.8392 1.7102 0.9788 0.965 0.9797 0.983 0.9848 0.9782 0.9851 0.965 0.9853 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 39 39 40 5 5 8 7 7 9 2 2 11 3 3 3 11 11 13 3 3 15 18 18 18 19 19 27 4 21 21 22 19 19 19 24 24 25 7 7 27 25 25 30 8 8 33 2 2 2 16 16 36 9 9 9 15 15 39 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 18 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 8 18 18 9 31 31 11 33 33 11 13 30 13 30 30 15 16 16 19 27 40 27 40 40 17 22 36 36 24 25 34 25 34 34 27 28 28 30 31 31 33 34 34 16 36 37 36 37 37 15 39 41 39 41 41 110.0136 100.5181 107.5402 123.0654 109.0657 105.5585 106.0947 121.768 91.0211 104.0323 104.672 100.6135 104.1047 111.7511 106.1837 93.4868 105.7374 117.4873 114.1584 111.5087 113.0365 99.975 102.5997 105.7401 105.6521 141.1656 92.6669 112.5665 91.7455 79.824 162.9558 101.7994 88.2968 117.0651 123.14 105.4807 84.1556 106.5879 121.3515 114.4417 106.9013 112.664 105.205 107.1736 111.1535 105.5573 109.9462 104.9695 105.0702 89.1516 102.2805 120.528 115.2354 121.3998 106.4791 131.563 84.198 113.8704 86.0861 114.4539 105.694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 6 4 6 10 14 14 17 1 23 17 12 6 10 23 20 1 1 10 12 6 4 6 10 14 14 17 1 23 17 12 6 10 23 20 1 2 3 7 8 9 11 15 16 19 21 25 27 30 31 33 34 36 39 40 2 3 7 8 9 11 15 16 19 21 25 27 30 31 33 34 36 39 35 14 26 32 38 12 38 35 23 20 29 26 29 29 32 32 35 38 17 35 14 26 32 38 12 38 35 23 20 29 26 29 29 32 32 35 38 1 1 1 1 4 1 4 1 2 2 1 3 1 1 1 1 6 3 6 1 1 1 1 4 1 4 1 2 2 1 3 1 1 1 1 6 3 -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 -2 173.5437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4979 176.8867 172.481 164.388 172.9858 171.4839 180.3976 168.6767 170.6957 175.972 173.282 181.7927 180.6703 181.3281 176.0597 164.8496 167.6536 189.8698 176.3168 185.3681 181.7381 176.0133 182.649 186.2785 167.8578 189.2193 172.0243 172.1873 180.7826 183.0367 174.609 179.4548 181.7581 184.0595 178.4109 181.9726 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 21 21 21 39 39 39 42 42 42 39 39 40 40 42 42 21 21 21 40 40 40 42 42 42 5 5 18 18 9 9 31 31 7 7 9 9 7 7 7 31 31 31 2 2 2 33 33 33 2 2 11 11 11 11 11 33 33 33 11 11 13 13 30 30 5 8 3 3 11 11 13 13 3 3 3 15 15 15 3 3 3 16 16 16 19 27 40 18 18 18 27 27 27 40 40 40 18 18 19 19 40 40 21 21 21 22 22 22 19 19 24 24 34 34 19 19 24 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 4 12 12 12 12 12 12 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 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 38 38 38 38 38 38 38 38 38 32 32 32 32 26 26 26 26 29 29 29 29 38 38 38 38 38 38 12 12 12 12 12 12 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 18 18 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 18 18 18 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 35 29 29 29 29 29 29 32 32 32 32 32 18 19 27 18 19 27 18 19 27 22 36 22 36 22 36 9 15 41 9 15 41 9 15 41 33 34 33 34 27 28 27 28 25 30 25 30 15 39 41 15 39 41 3 13 30 3 13 30 8 34 8 34 16 36 37 16 36 37 15 16 15 16 15 16 17 17 25 31 25 31 25 31 2 36 37 2 36 37 9 39 41 9 39 41 4 4 4 24 25 34 24 25 34 24 25 34 7 28 7 28 7 28 2 16 37 2 16 37 30 31 30 31 30 31 8 33 8 33 8 23.6071 129.2409 -118.3131 144.0972 -110.2691 2.1769 -85.9688 19.665 132.111 -165.1102 78.1113 -32.3022 -149.0807 76.5128 -40.2656 153.5318 -72.5145 40.0428 31.4244 165.3781 -82.0646 -90.2894 43.6643 156.2215 133.058 -115.8875 -104.3762 6.6783 84.6481 -159.9307 -19.7411 95.6801 -1.5254 114.5845 -109.3126 6.7973 -121.824 -46.4168 55.7976 -16.3771 59.0301 161.2445 -7.3143 -115.232 112.7538 -123.218 128.8644 -3.1498 -1.0659 -113.9019 112.0509 -0.785 4.2198 -110.9468 130.2133 116.0115 0.8448 -117.995 119.8796 11.7593 -124.7044 127.1753 5.9939 -102.1264 144.6686 34.9644 111.0599 -7.927 4.7321 -114.2548 -124.0814 116.9317 -7.9559 93.916 -131.9887 -111.4234 -9.5515 124.5438 9.7135 -67.4969 -171.5582 112.971 35.7607 -68.3006 -53.1911 116.4171 39.372 -107.763 130.2359 16.6767 85.2403 -36.7608 -150.32 161.4923 39.4912 -74.068 -121.4028 119.8527 44.3189 -74.4255 -42.9717 -161.7162 66.5709 -24.9461 -163.6489 -33.055 -124.572 96.7252 -93.7994 20.2135 133.284 -112.7031 -4.4944 109.5185 -6.2026 108.551 118.4 -126.8464 -109.7179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0460944144 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1234,.1246,-1.0136;2.0528,-2.093,.8691;2.3137,.7202,1.7384;-1.8572,-2.7325,-1.536;-2.6183,-3.3211,-1.5734;-.9126,3.4694,.1124;-1.5433,3.142,-.5619;-1.5473,-2.7809,-.5983;-.0397,3.2697,-.2667;1.4614,-2.1544,1.6451;1.4644,-1.2485,2.0093;1.6181,.5256,2.4154;2.0379,.6683,3.2693;3.4292,.9202,.4679;2.8827,1.4862,-.1081;3.3961,.0379,.0561;-2.5936,-.1309,-1.1098;-2.4505,-1.0653,-1.3824;-2.6799,-.1664,-.1307;1.3499,-1.7997,-2.5436;.8287,-1.0969,-2.1024;.829,-2.5977,-2.4059;-2.49,-.2925,1.5951;-3.2822,-.2133,2.1352;-1.8964,.4669,1.8516;-2.6751,2.5475,-1.828;-2.6766,1.5858,-1.6707;-3.5422,2.8405,-1.532;-.8985,1.7078,2.2053;.0077,1.3462,2.2401;-.9091,2.3285,1.4424;-1.1389,-2.7076,1.0597;-.1896,-2.5039,1.2175;-1.613,-1.9019,1.3344;3.1503,-1.7319,-.5236;2.5664,-1.8207,-1.3119;3.8743,-2.3524,-.6513;1.5235,2.4309,-.9598;.9872,1.6112,-1.0523;-.8604,.1341,-1.0713;1.7292,2.6979,-1.8615;.3132,-.2731,-.1552; 0.000000 3.490608 0.000000 3.567269 2.955989 0.000000 3.515505 4.634764 6.327659 0.000000 4.438846 5.412309 7.185071 0.962890 0.000000 3.678185 6.348719 4.539950 6.486378 7.201542 0.000000 3.476572 6.510310 5.102234 5.962966 6.629490 0.979618 0.000000 3.377275 3.948084 5.711914 0.988738 1.545837 6.322534 5.923008 0.000000 3.236643 5.867398 4.007328 6.398457 7.196851 0.972433 1.537584 6.244387 0.000000 3.748694 0.977638 2.999816 4.633177 5.325772 6.293859 6.476959 3.804969 5.943834 0.000000 3.580718 1.536045 2.161206 5.079779 5.813770 5.613148 5.910498 4.268303 5.277947 0.976376 0.000000 3.762019 3.071948 0.990053 6.189191 6.975288 4.513824 5.069959 5.480444 4.179979 2.792904 1.826460 0.000000 4.722706 3.658694 1.556495 7.058875 7.813270 5.149542 5.798466 6.301521 4.856654 3.307290 2.364465 0.962156 0.000000 3.708881 3.336820 1.702453 6.730770 7.663388 5.047443 5.542809 6.292913 4.253621 3.835523 3.307511 2.688618 3.138055 0.000000 3.207398 3.801879 2.078476 6.504063 7.451067 4.287926 4.747300 6.170417 3.427299 4.283502 3.738191 2.981685 3.576334 0.975149 0.000000 3.444161 2.646902 2.113551 6.148749 7.078957 5.508516 5.866428 5.728170 4.727943 3.327836 3.033394 2.994243 3.545007 0.974170 1.545372 0.000000 2.730740 5.418005 5.737463 2.737252 3.223834 4.157097 3.480649 2.894657 4.335531 5.303516 5.238839 5.531408 6.423849 6.314128 5.797280 6.104497 0.000000 2.859513 5.138542 5.968679 1.776278 2.270084 5.016274 4.381483 2.091379 5.084129 5.065059 5.183023 5.788587 6.692483 6.475816 6.047865 6.121193 0.983869 0.000000 2.953432 5.206678 5.405194 3.039141 3.469445 4.049885 3.524674 2.887357 4.335402 4.925044 4.788112 5.043267 5.874901 6.233794 5.802956 6.082327 0.983463 1.558006 0.000000 2.747409 3.496630 5.061078 3.488660 4.359191 6.319599 6.059549 3.625066 5.728353 4.205193 4.587600 5.483691 6.352538 4.559650 4.367885 3.784507 4.515797 4.041091 4.972819 0.000000 1.781851 3.364527 4.500952 3.195341 4.136308 5.365518 5.095837 3.277816 4.815671 3.944923 4.163314 4.864773 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5.621821 3.960940 3.706803 3.313224 3.447097 3.091520 3.912964 0.981423 0.000000 3.030318 3.651801 5.430549 1.899750 2.587127 6.452027 6.024453 2.334123 6.085483 4.146605 4.612069 5.669516 6.579300 5.215121 5.115827 4.436470 3.657604 2.928357 4.128417 0.976550 1.519475 0.000000 3.689954 4.987189 4.946886 4.193350 4.786182 4.530484 4.314854 3.580879 4.930320 4.426715 4.162752 4.316685 4.981665 6.185739 6.033938 6.088528 2.741731 3.154400 1.777676 5.558677 4.880250 5.168178 0.000000 4.637598 5.813424 5.709364 4.904164 5.379061 5.061811 4.859543 4.283451 5.585598 5.168859 4.898417 4.990653 5.544380 7.047077 6.906700 6.991469 3.418981 3.857250 2.442510 6.486575 5.829893 6.045587 0.964707 0.000000 3.409578 4.867768 4.271754 4.768808 5.475057 3.774836 3.732863 4.177226 4.176086 4.331150 3.859969 3.622510 4.255161 5.587795 5.403391 5.630365 3.099571 3.650997 2.255254 5.655612 4.867964 5.430666 0.992202 1.568965 0.000000 3.614859 7.010973 6.230250 5.350030 6.052047 2.791896 1.811613 5.572595 3.140876 7.055674 6.699186 6.235798 7.058275 6.513876 5.755252 6.559143 2.776368 3.603102 3.255928 5.485176 4.682410 5.514521 4.480806 5.007123 4.283385 0.000000 3.127948 6.388908 5.964026 4.422173 5.109427 3.208249 2.295869 4.635286 3.508088 6.400253 6.136966 5.911369 6.779694 6.332013 5.672498 6.260512 1.802760 2.637380 2.360923 4.863254 4.100168 4.764738 3.776711 4.356200 3.739811 0.978800 0.000000 4.497182 7.823086 7.031177 5.891047 6.503267 3.303048 2.358027 6.115133 3.836518 7.797529 7.437289 6.953586 7.740393 7.419224 6.668788 7.484975 3.201100 4.063982 3.589812 6.329181 5.558962 6.273142 4.752626 5.114305 4.625176 0.964959 1.544225 0.000000 3.465558 5.030443 3.387363 5.944784 6.771204 2.792415 3.189926 5.410914 3.122999 4.602048 3.834226 2.791493 3.286808 4.758637 4.510480 5.087077 4.165668 4.810783 3.568587 6.092076 5.189184 6.135816 2.700788 3.152328 1.710194 4.422716 4.204695 4.867778 0.000000 3.189981 4.260466 2.435177 5.861586 6.725365 3.197112 3.671135 5.283062 3.236430 3.865917 3.016861 1.814834 2.365819 3.910800 3.793163 4.255042 4.483763 4.984903 3.951036 5.698208 4.826764 5.826429 3.118469 3.703544 2.207743 4.927812 4.667424 5.504803 0.979742 0.000000 3.221704 5.400948 3.599676 6.039628 6.901667 1.809478 2.266553 5.652355 2.207992 5.129094 4.379871 3.248487 3.814743 4.684582 4.243013 5.063709 3.993206 4.735420 3.588612 5.967864 5.012480 6.096671 3.182452 3.692871 2.259294 3.686604 3.638782 4.167234 0.983009 1.562948 0.000000 3.771177 3.254758 4.888053 2.710614 3.181820 6.370273 6.152962 1.726578 6.377891 2.751491 3.163168 4.464464 5.173747 5.799723 5.961932 5.303217 3.602825 3.188588 3.118605 4.205397 3.963154 3.618299 2.814255 3.432539 3.351730 6.102376 5.223770 6.622283 4.590443 4.386066 5.107419 0.000000 3.492815 2.315859 4.096555 3.176972 3.773282 6.237937 6.143425 2.260760 6.126129 1.767142 2.246186 3.729395 4.419166 4.989277 5.260380 4.481652 4.055761 3.700193 3.624529 3.953199 3.689336 3.556546 3.224673 3.932291 3.497426 6.313541 5.506850 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4.973944 0.985310 0.000000 0.982422 4.070582 4.043619 3.196944 4.121055 3.484576 3.067428 3.148020 3.343029 4.159833 3.966461 4.070466 5.020231 4.407337 3.968109 4.169226 1.822852 2.108631 2.096845 3.082785 2.196570 3.084316 3.098278 4.014891 2.980972 2.986701 2.326282 3.788865 3.406284 3.389154 3.155604 3.534015 3.518025 3.163661 4.337257 3.850604 5.259160 3.371975 2.415278 0.000000 3.208144 5.675455 4.218679 6.539415 7.464841 3.406999 3.541524 6.639677 2.475757 6.146305 5.668768 4.887104 5.568309 3.421729 2.454556 3.715721 5.361294 5.724296 5.746671 4.690894 3.924680 5.418905 6.433438 7.275843 5.845370 4.314825 4.563782 5.208568 5.027176 4.742677 4.320499 6.943040 6.523850 6.674390 4.958990 4.816801 5.663136 0.965320 1.554749 3.818444 0.000000 0.967250 2.772673 2.591655 3.777538 4.724402 3.816491 3.793996 3.417733 3.482556 2.858265 2.520744 2.662168 3.627536 3.140376 2.956186 2.911637 3.182185 3.297648 3.100798 3.136018 2.279842 3.319887 3.315148 4.261516 2.975927 4.298213 3.771542 5.116735 3.015473 2.563086 3.033221 3.231283 2.797591 3.003646 3.273864 3.105439 4.237439 3.092991 2.245123 1.552573 3.774593 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1412,-.1583,-.8103;-2.9922,-.1586,.6738;-1.1604,-2.4293,1.1684;-.8742,3.325,-.9936;-1.0726,4.267,-1.0589;3.1759,-1.8445,-.0936;3.3658,-1.0257,-.6005;-1.0774,3.0655,-.0591;2.4678,-2.2795,-.6038;-2.6873,.1029,1.5665;-2.0549,-.6007,1.8181;-.8598,-1.9811,1.9977;-1.0672,-2.5924,2.7156;-1.7536,-3.0078,-.3686;-.9258,-2.9915,-.8864;-2.2833,-2.2515,-.6912;1.6673,2.1714,-.5652;.8825,2.6966,-.8215;1.6494,2.1297,.4161;-1.7815,1.0437,-2.3852;-1.0532,.5605,-1.9387;-1.6838,1.941,-2.0125;1.4077,1.69,2.1215;1.9145,2.0802,2.8437;1.5589,.7104,2.1664;3.615,.4752,-1.5839;2.9534,1.1287,-1.2784;4.472,.888,-1.4217;1.7454,-.9895,2.147;.8509,-1.3776,2.0507;2.2466,-1.2824,1.3537;-1.2414,2.4437,1.5433;-1.7607,1.6071,1.5275;-.3373,2.1769,1.8045;-3.3492,-.7469,-1.0192;-2.9316,-.0496,-1.5758;-4.26,-.8332,-1.3262;.8274,-2.6754,-1.5246;.634,-1.7197,-1.3831;.7633,.5946,-.7042;.9308,-2.7825,-2.4784;-.2929,-.2592,.0481; 0.3382393 0.3074458 0.2532438 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.13D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 -2.31218455e-01 1.26094143e+00 -2.18514492e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 0.001145954 0.000251923 -0.000953799 0.001647307 0.000190570 -0.001683679 0.000711912 0.000322545 -0.000155454 0.000533371 0.000288525 -0.002330100 -0.001560108 -0.001808452 -0.000785835 -0.000793775 0.001542338 0.001589863 -0.001759017 -0.000152341 -0.001574544 0.000593284 -0.000314040 0.001183443 0.003683488 -0.000456890 -0.001063628 -0.000817752 -0.002417163 0.000393343 -0.000027841 0.002623265 0.001375099 -0.002863372 -0.000719066 -0.000921062 0.001110919 0.000633384 0.002952257 0.001495199 0.000822165 0.001104634 -0.001690984 0.002494799 -0.001840823 0.000286995 -0.003744917 -0.001261332 -0.000691233 0.000968695 -0.001714590 -0.000178970 0.000096662 -0.000434564 -0.000271138 -0.000314588 0.001125067 0.001929112 0.000288559 -0.002040428 -0.001582596 0.002412849 0.001432615 -0.001941864 -0.002874526 -0.000396871 0.000435271 -0.002051251 -0.001084706 -0.002059432 -0.000033073 0.001679514 -0.000609383 0.000036558 0.000351604 0.002486903 0.002315472 -0.001119052 0.000121311 -0.004557087 0.000782076 -0.003304713 0.001679653 0.000310554 -0.000987508 0.000792231 0.001561517 0.003211948 -0.001235452 0.000616007 -0.000092867 0.001574213 -0.000775331 -0.000529161 -0.001949333 -0.000389821 0.001876939 -0.000216810 0.000785810 -0.001932246 0.002830989 0.000671253 -0.000267706 0.002463333 0.002559944 -0.000360968 -0.000391247 -0.001535602 0.002469432 -0.001617232 -0.000465167 0.000866762 0.001483545 0.002248986 -0.001512823 -0.002002803 -0.000097662 -0.000907222 0.000325851 -0.000642115 0.001080368 0.001440270 -0.002409051 0.001056206 -0.001022126 0.002951630 0.004557087 0.001577904 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74380818779 -1070.74380957312 -0.000001385322 -1070.74380956699 0.000000006130 -1070.74380959316 -0.000000026173 -1070.74380959343 -0.000000000276 -1070.74380959345 -0.000000000020 -1070.74380959 6 1.067089654141e+03 -5.149314058416e+03 1.701864044983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT48804.100S Tue Nov 5 03:00:33 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 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 H H -0.689021 0.403267 0.430979 -0.759138 0.324611 -0.792386 0.417915 0.412927 0.371846 -0.778662 0.370843 -0.775461 0.332069 -0.760827 0.390864 0.386679 -0.853791 0.433707 0.431955 -0.698595 0.379074 0.312894 -0.832116 0.339062 0.461219 -0.709589 0.400084 0.306805 -0.793689 0.388176 0.407305 -0.816184 0.430844 0.394295 -0.787331 0.427883 0.346309 -0.778113 0.430864 0.422717 0.330469 0.339241 -0.00000 -19.13359 -19.12969 -19.12886 -19.12756 -19.12707 -19.12497 -19.12467 -19.12159 -19.11809 -19.11383 -19.11302 -19.11247 -19.11161 -19.11069 -1.03308 -1.02368 -1.02203 -1.02000 -1.01542 -1.01387 -1.01306 -1.00653 -1.00443 -1.00005 -0.99773 -0.99372 -0.98969 -0.98840 -0.54860 -0.54414 -0.54291 -0.54045 -0.53680 -0.53504 -0.53131 -0.52882 -0.52813 -0.52523 -0.52179 -0.52136 -0.51921 -0.51415 -0.44112 -0.43491 -0.43163 -0.42655 -0.42163 -0.40551 -0.40327 -0.39805 -0.39758 -0.38785 -0.38279 -0.38197 -0.37707 -0.36487 -0.33257 -0.32937 -0.32833 -0.32704 -0.32592 -0.32457 -0.32379 -0.32248 -0.31954 -0.31713 -0.31667 -0.31395 -0.31345 -0.31241 -0.00205 0.03126 0.03406 0.04073 0.05984 0.06489 0.07736 0.07900 0.08157 0.10143 0.10640 0.10892 0.11332 0.11442 0.11749 0.12096 0.12796 0.14002 0.14312 0.14606 0.15538 0.15977 0.16381 0.16736 0.17228 0.17393 0.17913 0.18343 0.18423 0.18688 0.18985 0.19631 0.20108 0.20926 0.21124 0.21404 0.21789 0.22183 0.22359 0.22609 0.23071 0.23837 0.24158 0.24432 0.24753 0.25220 0.25667 0.26253 0.26297 0.26641 0.26801 0.27116 0.27905 0.28222 0.28536 0.28671 0.29117 0.29227 0.29662 0.30084 0.30283 0.30766 0.31521 0.32046 0.32363 0.32703 0.33409 0.34510 0.36330 0.36711 0.37233 0.39120 0.41062 0.44260 0.44956 0.45120 0.46809 0.47148 0.47786 0.47809 0.50107 0.50360 0.51380 0.52105 0.52435 0.53728 0.54404 0.54413 0.54871 0.56103 0.56219 0.57413 0.57739 0.59394 0.59614 0.60464 0.61194 0.62095 0.62503 0.63367 0.64618 0.65263 0.65871 0.66006 0.66659 0.67479 0.68315 0.69024 0.69766 0.70578 0.71449 0.74149 0.91821 0.92669 0.94369 0.96760 0.97306 0.98456 0.99152 0.99354 1.00088 1.00601 1.01699 1.02541 1.02741 1.03149 1.03586 1.04524 1.04637 1.05159 1.05495 1.06258 1.07114 1.07772 1.08036 1.08766 1.09373 1.09878 1.10201 1.10334 1.10662 1.11409 1.12510 1.12920 1.13310 1.13808 1.14430 1.14754 1.15820 1.17761 1.18434 1.20229 1.22128 1.23062 1.24873 1.25933 1.26183 1.27637 1.28007 1.29194 1.29311 1.30115 1.30496 1.31333 1.32177 1.32601 1.32800 1.33682 1.34207 1.34846 1.35496 1.36660 1.37874 1.38428 1.38729 1.39241 1.40661 1.41794 1.42695 1.43331 1.43989 1.45251 1.45880 1.46334 1.48135 1.48716 1.50031 1.50219 1.51447 1.52515 1.53232 1.53503 1.54827 1.56793 1.58049 1.58290 1.59338 1.59934 1.61530 1.62068 1.63329 1.65207 1.65743 1.66528 1.67571 1.68466 1.69439 1.70828 1.71261 1.72577 1.73547 1.74727 1.75516 1.76536 1.76944 1.79185 1.80043 1.80823 1.81636 1.82098 1.84005 1.84699 1.86133 1.88055 2.02836 2.03743 2.04268 2.05049 2.05220 2.05624 2.17432 2.18905 2.19984 2.22155 2.24954 2.26202 2.28576 2.29314 2.31014 2.32194 2.33604 2.35024 2.35400 2.36521 2.37252 2.39031 2.41249 2.43072 2.44299 2.46233 2.47903 2.48838 2.53816 2.56546 2.57249 2.57743 2.59398 2.59921 2.63925 2.67598 2.68821 2.69711 2.71028 2.71474 2.72026 2.72271 2.73776 2.75036 2.76109 2.77978 2.78395 2.79207 2.79416 2.81147 2.82433 2.83447 2.85337 2.87497 2.88053 2.93990 3.07052 3.07785 3.07941 3.08882 3.09443 3.09769 3.10128 3.10756 3.10958 3.11454 3.11717 3.12302 3.12566 3.13075 3.13534 3.13904 3.14280 3.15049 3.15210 3.16613 3.16720 3.16975 3.17822 3.18118 3.18901 3.19669 3.20305 3.23382 3.28919 3.30608 3.31134 3.31411 3.31572 3.32338 3.32853 3.34399 3.35182 3.35849 3.35961 3.36735 3.37185 3.39133 3.68586 3.69253 3.69952 3.70776 3.71641 3.72320 3.72777 3.74039 3.75346 3.76038 3.77147 3.77431 3.79500 3.84319 3.90739 3.91523 3.92184 3.92277 3.92723 3.93005 3.93217 3.93986 3.94825 3.95587 3.96073 3.96958 3.98201 4.02603 4.99617 5.01833 5.02457 5.02783 5.02925 5.03812 5.04380 5.05078 5.06097 5.06483 5.08315 5.09290 5.10711 5.26194 5.36573 5.39154 5.40257 5.41638 5.43548 5.43983 5.44423 5.45489 5.46803 5.48890 5.49846 5.51227 5.52570 5.54241 5.64813 5.66005 5.66358 5.67352 5.67612 5.68908 5.70058 5.71418 5.73202 5.73495 5.76657 5.76680 5.78339 5.79368 49.88477 49.88960 49.90032 49.90990 49.91676 49.91882 49.92363 49.92648 49.93089 49.94507 49.95184 49.96169 49.96911 49.98603 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 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 H H -0.665353 0.401315 0.411783 -0.762380 0.347730 -0.781726 0.411384 0.397421 0.367066 -0.776251 0.369452 -0.761300 0.339183 -0.740203 0.376219 0.382708 -0.800156 0.401039 0.407444 -0.749716 0.354749 0.375252 -0.812920 0.346201 0.445648 -0.735219 0.408462 0.320739 -0.795928 0.382729 0.404432 -0.790387 0.408872 0.396744 -0.770718 0.403872 0.350699 -0.770373 0.425914 0.400631 0.330872 0.344072 -0.00000 -3.01451174e-01 1.26776466e+00 -4.02997185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7662 3.2223 -1.0243 3.4670 -99.9409 -94.9026 -100.6946 17.3018 6.6903 1.6775 -1.4282 3.6101 -2.1819 17.3018 6.6903 1.6775 -31.5144 99.6508 27.8827 -3.5042 53.4207 -43.5196 17.3528 -38.7714 -10.4601 42.5638 -2130.8264 -2034.3628 -1403.2511 317.5762 149.3018 -77.5895 -132.7263 -2.8555 88.0893 -891.4125 -719.4190 -480.2365 22.6617 16.8872 119.4444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7438096 5.048E-9 1.257E-5 14.7936541,-12.5853084,-2.2083457,1.1609598,-1.0476635,1.9343213 C01 [X(H28O14)] -0.6049956 -1.0429827 -0.6377101 0.000018386 0.000004345 0.000005703 0.000002849 0.000008256 -0.000006557 -0.000002931 0.000008771 0.000010103 0.000012672 -0.000009479 -0.000004631 0.000000531 -0.000001059 -0.000001979 -0.000012491 -0.000001329 -0.000001821 0.000005246 0.000011206 0.000005146 -0.000016248 0.000002200 -0.000016757 0.000009099 -0.000013038 0.000017091 0.000002522 -0.000017563 0.000002275 -0.000007706 0.000002529 -0.000001437 -0.000003577 -0.000024962 0.000002221 0.000002477 -0.000000389 0.000003723 -0.000017109 0.000003459 0.000002875 0.000002364 0.000004689 0.000007517 0.000009984 0.000001223 0.000004837 0.000043624 -0.000005060 0.000002781 -0.000031533 0.000006604 -0.000018577 0.000016304 0.000005356 -0.000008695 0.000031449 0.000025055 -0.000007195 -0.000002261 -0.000000351 0.000001832 -0.000003206 -0.000011664 0.000007455 -0.000011195 -0.000037833 0.000003332 0.000001253 0.000009062 0.000005736 0.000003882 0.000009685 -0.000003796 0.000000700 0.000000941 -0.000004391 -0.000000114 -0.000012318 0.000001979 -0.000001306 0.000002709 0.000001180 -0.000022588 -0.000018826 -0.000017769 -0.000003158 0.000010247 -0.000003745 0.000014153 0.000002660 0.000024365 0.000008275 -0.000004409 0.000001522 0.000005538 0.000006434 0.000011293 -0.000002967 0.000003571 -0.000007534 -0.000007406 -0.000017569 0.000028532 -0.000025077 -0.000005118 -0.000024085 0.000013509 0.000018320 -0.000007572 -0.000005059 0.000011510 -0.000036465 -0.000001117 0.000002482 0.000011258 -0.000030020 0.000007445 0.000002246 0.000006318 0.000007383 0.000012483 -0.000004067 0.000004825 -0.000004479 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1713,.2894,-.7638;2.0374,-2.1283,.8773;2.2779,.6984,1.7185;-1.5399,-2.8036,-1.6023;-2.0519,-3.5833,-1.8491;-.8666,3.5672,.0995;-1.474,3.1968,-.5767;-1.3978,-2.8667,-.6236;.0226,3.4014,-.2652;1.4733,-2.1743,1.6761;1.4844,-1.2612,2.0288;1.598,.5284,2.417;2.0313,.7237,3.2573;3.3858,.8157,.3741;2.9055,1.4558,-.1856;3.2809,-.0519,-.0652;-2.5574,-.2177,-1.1006;-2.3379,-1.1192,-1.4117;-2.7042,-.2997,-.1329;.9502,-1.7672,-2.4328;.7034,-.9543,-1.9413;.1822,-2.3454,-2.2607;-2.5572,-.3443,1.6382;-3.3174,-.3149,2.2314;-1.9825,.4289,1.8757;-2.509,2.4514,-1.8632;-2.5719,1.4961,-1.6598;-3.4179,2.7749,-1.8429;-.9144,1.7251,2.1976;-.0098,1.3512,2.2388;-.9008,2.3668,1.4531;-1.1567,-2.7205,1.0798;-.2103,-2.5248,1.2696;-1.6402,-1.9094,1.3347;3.0201,-1.8178,-.6319;2.3511,-1.9354,-1.3454;3.7646,-2.3884,-.858;1.603,2.5741,-.9816;1.0382,1.7682,-1.0297;-.8042,.2163,-.8542;1.7902,2.8167,-1.897;.3753,-.0415,.1219; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF59 water EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1713,.2894,-.7638;2.0374,-2.1283,.8773;2.2779,.6984,1.7185;-1.5399,-2.8036,-1.6023;-2.0519,-3.5833,-1.8491;-.8666,3.5672,.0995;-1.474,3.1968,-.5767;-1.3978,-2.8667,-.6236;.0226,3.4014,-.2652;1.4733,-2.1743,1.6761;1.4844,-1.2612,2.0288;1.598,.5284,2.417;2.0313,.7237,3.2573;3.3858,.8157,.3741;2.9055,1.4558,-.1856;3.2809,-.0519,-.0652;-2.5574,-.2177,-1.1006;-2.3379,-1.1192,-1.4117;-2.7042,-.2997,-.1329;.9502,-1.7672,-2.4328;.7034,-.9543,-1.9413;.1822,-2.3454,-2.2607;-2.5572,-.3443,1.6382;-3.3174,-.3149,2.2314;-1.9825,.4289,1.8757;-2.509,2.4514,-1.8632;-2.5719,1.4961,-1.6598;-3.4179,2.7749,-1.8429;-.9144,1.7251,2.1976;-.0098,1.3512,2.2388;-.9008,2.3668,1.4531;-1.1567,-2.7205,1.0798;-.2103,-2.5248,1.2696;-1.6402,-1.9094,1.3347;3.0201,-1.8178,-.6319;2.3511,-1.9354,-1.3454;3.7646,-2.3884,-.858;1.603,2.5741,-.9816;1.0382,1.7682,-1.0297;-.8042,.2163,-.8542;1.7902,2.8167,-1.897;.3753,-.0415,.1219; Optimization 14H2O CONF59 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 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF59/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 1 1 1 1 2 2 3 3 4 4 4 6 6 6 7 8 9 10 10 11 12 12 14 14 15 16 17 17 17 17 19 20 20 20 23 23 23 25 26 26 29 29 32 32 35 35 38 38 21 39 40 42 10 35 12 14 5 8 18 7 9 31 26 32 38 11 33 12 13 30 15 16 38 35 18 19 27 40 23 21 22 36 24 25 34 29 27 28 30 31 33 34 36 37 39 41 1.7935 1.7346 0.9824 0.9673 0.9789 1.8275 0.9894 1.7461 0.9649 0.991 1.8736 0.9815 0.9752 1.8095 1.8116 1.7266 1.9224 0.9789 1.7671 1.8347 0.9655 1.8148 0.9766 0.978 1.8923 1.8729 0.9785 0.9823 1.8028 1.8229 1.7777 0.9814 0.9765 1.7814 0.9647 0.9922 1.8392 1.7102 0.9788 0.965 0.9797 0.983 0.9848 0.9782 0.9851 0.965 0.9853 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 21 39 39 40 5 5 8 7 7 9 2 2 11 3 3 3 11 11 13 3 3 15 18 18 18 19 19 27 4 21 21 22 19 19 19 24 24 25 7 7 27 25 25 30 8 8 33 2 2 2 16 16 36 9 9 9 15 15 39 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 18 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 8 18 18 9 31 31 11 33 33 11 13 30 13 30 30 15 16 16 19 27 40 27 40 40 17 22 36 36 24 25 34 25 34 34 27 28 28 30 31 31 33 34 34 16 36 37 36 37 37 15 39 41 39 41 41 110.0136 100.5181 107.5402 123.0654 109.0657 105.5585 106.0947 121.768 91.0211 104.0323 104.672 100.6135 104.1047 111.7511 106.1837 93.4868 105.7374 117.4873 114.1584 111.5087 113.0365 99.975 102.5997 105.7401 105.6521 141.1656 92.6669 112.5665 91.7455 79.824 162.9558 101.7994 88.2968 117.0651 123.14 105.4807 84.1556 106.5879 121.3515 114.4417 106.9013 112.664 105.205 107.1736 111.1535 105.5573 109.9462 104.9695 105.0702 89.1516 102.2805 120.528 115.2354 121.3998 106.4791 131.563 84.198 113.8704 86.0861 114.4539 105.694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 12 6 4 6 10 14 14 17 1 23 17 12 6 10 23 20 1 1 10 12 6 4 6 10 14 14 17 1 23 17 12 6 10 23 20 1 1 2 3 7 8 9 11 15 16 19 21 25 27 30 31 33 34 36 39 40 2 3 7 8 9 11 15 16 19 21 25 27 30 31 33 34 36 39 40 35 14 26 32 38 12 38 35 23 20 29 26 29 29 32 32 35 38 17 35 14 26 32 38 12 38 35 23 20 29 26 29 29 32 32 35 38 17 1 1 1 1 4 1 4 1 2 2 1 3 1 1 1 1 6 3 6 1 1 1 1 4 1 4 1 2 2 1 3 1 1 1 1 6 3 6 -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 -2 173.5437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4979 176.8867 172.481 164.388 172.9858 171.4839 180.3976 168.6767 170.6957 175.972 173.282 181.7927 180.6703 181.3281 176.0597 164.8496 167.6536 189.8698 176.3168 185.3681 181.7381 176.0133 182.649 186.2785 167.8578 189.2193 172.0243 172.1873 180.7826 183.0367 174.609 179.4548 181.7581 184.0595 178.4109 181.9726 180.0829 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 21 21 21 39 39 39 42 42 42 39 39 40 40 42 42 21 21 21 40 40 40 42 42 42 5 5 18 18 9 9 31 31 7 7 9 9 7 7 7 31 31 31 2 2 2 33 33 33 2 2 11 11 11 11 11 33 33 33 11 11 13 13 30 30 5 8 3 3 11 11 13 13 3 3 3 15 15 15 3 3 3 16 16 16 19 27 40 18 18 18 27 27 27 40 40 40 18 18 19 19 40 40 21 21 21 22 22 22 19 19 24 24 34 34 19 19 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 4 12 12 12 12 12 12 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 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 38 38 38 38 38 38 38 38 38 32 32 32 32 26 26 26 26 29 29 29 29 38 38 38 38 38 38 12 12 12 12 12 12 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 18 18 29 29 29 29 29 29 35 35 35 35 35 35 38 38 38 38 38 38 18 18 18 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 35 35 35 35 35 35 29 29 29 29 29 29 32 32 32 32 32 32 18 19 27 18 19 27 18 19 27 22 36 22 36 22 36 9 15 41 9 15 41 9 15 41 33 34 33 34 27 28 27 28 25 30 25 30 15 39 41 15 39 41 3 13 30 3 13 30 8 34 8 34 16 36 37 16 36 37 15 16 15 16 15 16 17 17 25 31 25 31 25 31 2 36 37 2 36 37 9 39 41 9 39 41 4 4 4 24 25 34 24 25 34 24 25 34 7 28 7 28 7 28 2 16 37 2 16 37 30 31 30 31 30 31 8 33 8 33 8 33 23.6071 129.2409 -118.3131 144.0972 -110.2691 2.1769 -85.9688 19.665 132.111 -165.1102 78.1113 -32.3022 -149.0807 76.5128 -40.2656 153.5318 -72.5145 40.0428 31.4244 165.3781 -82.0646 -90.2894 43.6643 156.2215 133.058 -115.8875 -104.3762 6.6783 84.6481 -159.9307 -19.7411 95.6801 -1.5254 114.5845 -109.3126 6.7973 -121.824 -46.4168 55.7976 -16.3771 59.0301 161.2445 -7.3143 -115.232 112.7538 -123.218 128.8644 -3.1498 -1.0659 -113.9019 112.0509 -0.785 4.2198 -110.9468 130.2133 116.0115 0.8448 -117.995 119.8796 11.7593 -124.7044 127.1753 5.9939 -102.1264 144.6686 34.9644 111.0599 -7.927 4.7321 -114.2548 -124.0814 116.9317 -7.9559 93.916 -131.9887 -111.4234 -9.5515 124.5438 9.7135 -67.4969 -171.5582 112.971 35.7607 -68.3006 -53.1911 116.4171 39.372 -107.763 130.2359 16.6767 85.2403 -36.7608 -150.32 161.4923 39.4912 -74.068 -121.4028 119.8527 44.3189 -74.4255 -42.9717 -161.7162 66.5709 -24.9461 -163.6489 -33.055 -124.572 96.7252 -93.7994 20.2135 133.284 -112.7031 -4.4944 109.5185 -6.2026 108.551 118.4 -126.8464 -109.7179 5.0357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00045 0.00059 0.00081 0.00089 0.00111 0.00114 0.00124 0.00151 0.00158 0.00180 0.00198 0.00221 0.00245 0.00248 0.00255 0.00279 0.00291 0.00317 0.00357 0.00390 0.00418 0.00435 0.00452 0.00466 0.00512 0.00551 0.00564 0.00581 0.00616 0.00618 0.00665 0.00690 0.00719 0.00739 0.00755 0.00770 0.00829 0.00841 0.00881 0.00914 0.00933 0.00943 0.00960 0.01008 0.01043 0.01052 0.01110 0.01147 0.01155 0.01159 0.01193 0.01207 0.01261 0.01274 0.01304 0.01329 0.01356 0.01370 0.01390 0.01478 0.01498 0.01536 0.01580 0.01633 0.01688 0.01753 0.01792 0.01818 0.01931 0.01988 0.02022 0.02097 0.02175 0.02336 0.02434 0.03174 0.03408 0.04023 0.04151 0.04252 0.04416 0.04463 0.04630 0.04699 0.05247 0.05394 0.05547 0.05767 0.06512 0.07542 0.10852 0.32186 0.34084 0.36827 0.37900 0.39362 0.40887 0.42656 0.43561 0.43873 0.44088 0.44580 0.45065 0.45134 0.45380 0.46176 0.46280 0.46880 0.47087 0.47407 0.47656 0.47953 0.51931 0.52576 0.52623 0.52746 0.52748 0.52810 0.52812 Angle between quadratic step and forces= 64.63 degrees. 1 2 3 0.00401960 0.00001496 0.00000000 0.00001337 0.00000542 0.00000542 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 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 3.38915 3.27795 1.85651 1.82784 1.84990 3.45344 1.86971 3.29969 1.82334 1.87267 3.54066 1.85479 1.84285 3.41942 3.42345 3.26276 3.63281 1.84988 3.33941 3.46712 1.82449 3.42954 1.84556 1.84823 3.57587 3.53924 1.84917 1.85625 3.40672 3.44469 3.35932 1.85462 1.84541 3.36637 1.82303 1.87499 3.47554 3.23180 1.84966 1.82351 1.85144 1.85762 1.86102 1.84845 1.86149 1.82350 1.86197 1.82419 1.92010 1.75437 1.87693 2.14790 1.90356 1.84234 1.85170 2.12525 1.58862 1.81571 1.82687 1.75604 1.81697 1.95042 1.85326 1.63165 1.84547 2.05054 1.99244 1.94619 1.97286 1.74489 1.79070 1.84551 1.84398 2.46380 1.61734 1.96466 1.60126 1.39319 2.84412 1.77674 1.54107 2.04317 2.14920 1.84099 1.46879 1.86031 2.11798 1.99738 1.86578 1.96636 1.83617 1.87053 1.94000 1.84232 1.91892 1.83206 1.83382 1.55599 1.78513 2.10361 2.01124 2.11883 1.85841 2.29621 1.46953 1.98741 1.50249 1.99760 1.84471 3.02891 3.04556 3.08725 3.01036 2.86911 3.01917 2.99296 3.14853 2.94396 2.97920 3.07129 3.02434 3.17288 3.15329 3.16477 3.07282 2.87717 2.92611 3.31385 3.07731 3.23528 3.17193 3.07201 3.18783 3.25117 2.92967 3.30250 3.00239 3.00524 3.15525 3.19459 3.04750 3.13208 3.17228 3.21244 3.11386 3.17602 3.14304 0.41202 2.25568 -2.06495 2.51497 -1.92456 0.03799 -1.50044 0.34322 2.30577 -2.88172 1.36330 -0.56378 -2.60195 1.33540 -0.70277 2.67964 -1.26562 0.69888 0.54846 2.88639 -1.43230 -1.57585 0.76209 2.72658 2.32230 -2.02262 -1.82171 0.11656 1.47739 -2.79132 -0.34455 1.66993 -0.02662 1.99988 -1.90786 0.11864 -2.12623 -0.81013 0.97385 -0.28583 1.03027 2.81425 -0.12766 -2.01118 1.96792 -2.15056 2.24911 -0.05497 -0.01860 -1.98796 1.95566 -0.01370 0.07365 -1.93639 2.27265 2.02478 0.01475 -2.05940 2.09229 0.20524 -2.17650 2.21963 0.10461 -1.78244 2.52494 0.61024 1.93836 -0.13835 0.08259 -1.99412 -2.16563 2.04084 -0.13886 1.63914 -2.30364 -1.94471 -0.16670 2.17370 0.16953 -1.17804 -2.99426 1.97172 0.62414 -1.19207 -0.92836 2.03186 0.68717 -1.88082 2.27304 0.29106 1.48772 -0.64160 -2.62358 2.81857 0.68925 -1.29273 -2.11888 2.09182 0.77351 -1.29897 -0.75000 -2.82248 1.16188 -0.43539 -2.85621 -0.57692 -2.17419 1.68817 -1.63711 0.35279 2.32624 -1.96704 -0.07844 1.91146 -0.10826 1.89457 2.06647 -2.21389 -1.91494 0.08789 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 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-0.00054 0.00110 0.00035 0.00001 -0.00133 0.00227 0.00022 0.00333 -0.00027 0.00050 0.00165 0.00282 0.00800 -0.00311 -0.00700 0.00000 -0.00830 -0.00058 0.00535 -0.00092 0.00290 0.00033 -0.00204 0.00074 0.00017 0.00039 0.00072 -0.00156 0.00059 0.00152 0.00074 0.00166 0.00042 -0.00103 -0.00033 0.00003 0.00043 0.00125 0.00086 -0.00371 -0.00054 -0.00048 0.00088 -0.00113 0.00060 -0.00140 -0.00117 0.00214 0.00072 -0.00014 0.00123 0.00119 -0.00055 -0.00131 0.00170 -0.00089 0.00155 -0.00024 0.00144 0.00155 -0.00393 -0.00396 -0.00543 -0.00421 -0.00423 -0.00571 -0.00768 -0.00770 -0.00918 0.00117 0.00172 0.00186 0.00241 0.00271 0.00326 0.00603 -0.00134 0.00076 0.00464 -0.00273 -0.00063 0.00761 0.00024 0.00234 -0.00394 -0.00213 -0.00247 -0.00066 -0.00186 -0.00123 -0.00365 -0.00303 0.00293 0.00266 0.00247 0.00221 -0.00001 0.00178 0.00153 -0.00072 0.00107 0.00082 0.00019 -0.00042 -0.00420 0.00505 0.00444 0.00067 0.00357 0.00194 -0.00024 -0.00187 -0.00049 0.00236 -0.00494 -0.00666 -0.00382 -0.01112 0.00350 0.00209 0.00371 0.00230 -0.00262 -0.00404 0.00072 0.00024 0.00234 0.00055 0.00022 -0.00157 -0.00334 -0.00514 -0.00153 0.00227 -0.01010 -0.00702 -0.00322 -0.01560 0.00115 0.00012 0.00004 0.00238 0.00135 0.00127 -0.00124 0.00323 0.00076 0.00126 0.00286 0.00323 -0.00259 -0.00098 -0.00062 -0.00182 -0.00021 0.00015 -0.00040 -0.00130 0.00374 0.00284 0.00226 0.00136 0.00338 0.00098 0.01540 0.00254 0.00015 0.01456 -0.00233 -0.00162 -0.00174 -0.00104 -0.00207 -0.00137 -0.00129 0.00280 -0.00066 0.00343 -0.00002 0.00407 -0.00146 0.00136 0.00022 -0.00007 -0.00005 0.00002 0.00012 -0.00174 0.00000 -0.00011 0.00218 -0.00004 -0.00001 0.00007 0.00081 0.00080 0.00024 0.00007 0.00165 -0.00027 0.00002 -0.00078 -0.00011 0.00014 0.00208 -0.00116 -0.00009 0.00002 0.00132 -0.00377 0.00000 0.00007 0.00003 -0.00220 0.00001 0.00008 -0.00079 -0.00100 -0.00008 0.00000 0.00006 -0.00005 -0.00006 0.00002 0.00020 0.00001 -0.00011 -0.00003 -0.00106 -0.00013 0.00347 0.00146 -0.00279 -0.00019 -0.00008 0.00107 0.00047 0.00012 -0.00114 0.00188 -0.00033 -0.00288 -0.00377 0.00111 -0.00009 -0.00560 -0.00012 0.00578 -0.00120 0.00506 -0.00061 0.00027 -0.00013 0.00207 0.00254 -0.00138 0.00124 -0.00016 -0.00257 0.00018 0.00092 -0.00065 0.00010 -0.00136 0.00070 -0.00015 0.00105 -0.00054 0.00109 0.00035 0.00001 -0.00133 0.00227 0.00022 0.00333 -0.00027 0.00050 0.00166 0.00281 0.00801 -0.00313 -0.00702 -0.00006 -0.00830 -0.00058 0.00535 -0.00091 0.00290 0.00033 -0.00204 0.00074 0.00016 0.00039 0.00073 -0.00156 0.00059 0.00152 0.00074 0.00166 0.00042 -0.00103 -0.00033 0.00002 0.00043 0.00125 0.00087 -0.00371 -0.00054 -0.00048 0.00088 -0.00113 0.00060 -0.00140 -0.00118 0.00214 0.00071 -0.00014 0.00123 0.00119 -0.00055 -0.00131 0.00169 -0.00089 0.00155 -0.00024 0.00144 0.00155 -0.00393 -0.00396 -0.00543 -0.00421 -0.00423 -0.00571 -0.00768 -0.00770 -0.00918 0.00117 0.00172 0.00186 0.00242 0.00271 0.00326 0.00603 -0.00134 0.00075 0.00464 -0.00273 -0.00063 0.00761 0.00024 0.00234 -0.00394 -0.00213 -0.00247 -0.00066 -0.00186 -0.00123 -0.00365 -0.00303 0.00293 0.00266 0.00247 0.00221 -0.00001 0.00178 0.00154 -0.00072 0.00107 0.00083 0.00019 -0.00041 -0.00420 0.00504 0.00444 0.00066 0.00357 0.00193 -0.00023 -0.00187 -0.00049 0.00237 -0.00495 -0.00666 -0.00380 -0.01112 0.00351 0.00209 0.00371 0.00230 -0.00262 -0.00403 0.00072 0.00024 0.00234 0.00054 0.00023 -0.00157 -0.00334 -0.00514 -0.00153 0.00226 -0.01008 -0.00702 -0.00323 -0.01558 0.00116 0.00013 0.00005 0.00238 0.00135 0.00127 -0.00124 0.00323 0.00076 0.00125 0.00286 0.00323 -0.00258 -0.00098 -0.00061 -0.00182 -0.00021 0.00015 -0.00040 -0.00130 0.00374 0.00284 0.00226 0.00136 0.00338 0.00098 0.01540 0.00254 0.00015 0.01456 -0.00233 -0.00162 -0.00174 -0.00104 -0.00207 -0.00137 -0.00129 0.00280 -0.00066 0.00343 -0.00002 0.00407 3.38769 3.27931 1.85673 1.82776 1.84985 3.45346 1.86983 3.29795 1.82334 1.87256 3.54284 1.85475 1.84283 3.41949 3.42426 3.26356 3.63305 1.84994 3.34106 3.46685 1.82451 3.42875 1.84545 1.84838 3.57795 3.53808 1.84909 1.85628 3.40804 3.44092 3.35932 1.85469 1.84544 3.36418 1.82304 1.87507 3.47475 3.23080 1.84959 1.82351 1.85151 1.85757 1.86097 1.84847 1.86169 1.82351 1.86186 1.82416 1.91904 1.75425 1.88040 2.14936 1.90076 1.84215 1.85162 2.12632 1.58909 1.81582 1.82573 1.75792 1.81664 1.94755 1.84948 1.63276 1.84538 2.04494 1.99232 1.95197 1.97166 1.74995 1.79009 1.84578 1.84384 2.46587 1.61988 1.96328 1.60250 1.39303 2.84155 1.77692 1.54199 2.04252 2.14929 1.83962 1.46949 1.86016 2.11903 1.99684 1.86687 1.96670 1.83619 1.86921 1.94227 1.84254 1.92225 1.83179 1.83432 1.55765 1.78795 2.11162 2.00811 2.11181 1.85835 2.28791 1.46895 1.99277 1.50157 2.00050 1.84503 3.02687 3.04630 3.08742 3.01075 2.86984 3.01762 2.99355 3.15006 2.94470 2.98086 3.07171 3.02331 3.17255 3.15332 3.16521 3.07407 2.87804 2.92240 3.31332 3.07683 3.23616 3.17080 3.07261 3.18643 3.25000 2.93181 3.30321 3.00225 3.00647 3.15644 3.19404 3.04620 3.13377 3.17139 3.21400 3.11362 3.17746 3.14459 0.40809 2.25172 -2.07039 2.51076 -1.92879 0.03229 -1.50812 0.33552 2.29659 -2.88055 1.36502 -0.56192 -2.59953 1.33811 -0.69951 2.68566 -1.26696 0.69963 0.55310 2.88367 -1.43293 -1.56824 0.76233 2.72892 2.31836 -2.02475 -1.82418 0.11590 1.47553 -2.79255 -0.34820 1.66691 -0.02370 2.00254 -1.90539 0.12085 -2.12624 -0.80834 0.97539 -0.28655 1.03134 2.81507 -0.12747 -2.01159 1.96373 -2.14551 2.25355 -0.05431 -0.01503 -1.98603 1.95543 -0.01557 0.07316 -1.93402 2.26770 2.01812 0.01094 -2.07053 2.09580 0.20733 -2.17279 2.22193 0.10200 -1.78648 2.52567 0.61048 1.94070 -0.13781 0.08282 -1.99569 -2.16897 2.03571 -0.14038 1.64141 -2.31372 -1.95173 -0.16994 2.15812 0.17069 -1.17792 -2.99421 1.97410 0.62549 -1.19080 -0.92960 2.03510 0.68793 -1.87956 2.27591 0.29429 1.48514 -0.64258 -2.62419 2.81675 0.68904 -1.29258 -2.11928 2.09053 0.77725 -1.29613 -0.74774 -2.82112 1.16526 -0.43441 -2.84081 -0.57438 -2.17404 1.70274 -1.63943 0.35117 2.32450 -1.96808 -0.08051 1.91009 -0.10955 1.89737 2.06581 -2.21045 -1.91496 0.09196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.018904 0.004022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.132672e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1309.6503071258 42 42 42 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) -0.0468597796 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.467068 0.000000 3.281290 2.959054 0.000000 3.632910 4.404674 6.153668 0.000000 4.595470 5.125631 7.057476 0.964868 0.000000 3.544901 6.440215 4.553951 6.628476 7.505434 0.000000 3.345854 6.542164 5.058260 6.087771 6.922607 0.981513 0.000000 3.527395 3.820737 5.630811 0.990973 1.563055 6.496143 6.064125 0.000000 3.155218 5.995195 4.040736 6.536948 7.456446 0.975193 1.542250 6.437002 0.000000 3.703756 0.978926 2.983544 4.497027 5.180644 6.397273 6.527605 3.743144 6.079589 0.000000 3.453597 1.543898 2.136806 4.970988 5.738976 5.706392 5.951002 4.233217 5.398095 0.978912 0.000000 3.494236 3.101889 0.989409 6.091229 6.958928 4.547408 5.051640 5.454008 4.234379 2.805158 1.834721 0.000000 4.451702 3.714669 1.558611 6.986544 7.829333 5.143431 5.753489 6.301703 4.859320 3.348168 2.397556 0.965480 0.000000 3.450360 3.276968 1.746123 6.424028 7.339105 5.072400 5.494669 6.118664 4.290265 3.780551 3.266007 2.729892 3.186890 0.000000 3.028356 3.837917 2.143252 6.317582 7.261984 4.332184 4.729041 6.115113 3.478952 4.323757 3.782275 3.056688 3.626869 0.976627 0.000000 3.205306 2.597313 2.179583 5.759744 6.640173 5.506898 5.781336 5.488600 4.752027 3.286885 3.012362 3.054460 3.633431 0.978044 1.558398 0.000000 2.795809 5.354856 5.671600 2.823804 3.484652 4.315660 3.620391 2.930757 4.522451 5.271153 5.217182 5.495230 6.398024 6.210077 5.786365 5.931725 0.000000 2.949568 5.039908 5.865773 1.873638 2.518939 5.139116 4.480070 2.135117 5.227052 5.017261 5.144666 5.732731 6.654779 6.300304 5.968890 5.875619 0.978540 0.000000 3.002316 5.181395 5.407898 3.128007 3.762006 4.287682 3.733122 2.921805 4.599083 4.923227 4.810649 5.069171 5.913236 6.212105 5.878310 5.990626 0.982287 1.562397 0.000000 2.760727 3.502668 5.007525 2.822081 3.556887 6.178051 5.827715 3.161430 5.680963 4.161934 4.521839 5.404540 6.304803 4.525702 4.388738 3.738986 4.059366 3.503406 4.560436 0.000000 1.793460 3.331988 4.313333 2.927030 3.809501 5.203222 4.882067 3.131891 4.716481 3.894420 4.057846 4.689681 5.621821 3.960940 3.706803 3.313224 3.447097 3.091520 3.912964 0.981423 0.000000 3.030318 3.651801 5.430549 1.899750 2.587127 6.452027 6.024453 2.334123 6.085483 4.146605 4.612069 5.669516 6.579300 5.215121 5.115827 4.436470 3.657604 2.928357 4.128417 0.976550 1.519475 0.000000 3.689954 4.987189 4.946886 4.193350 4.786182 4.530484 4.314854 3.580879 4.930320 4.426715 4.162752 4.316685 4.981665 6.185739 6.033938 6.088528 2.741731 3.154400 1.777676 5.558677 4.880250 5.168178 0.000000 4.637598 5.813424 5.709364 4.904164 5.379061 5.061811 4.859543 4.283451 5.585598 5.168859 4.898417 4.990653 5.544380 7.047077 6.906700 6.991469 3.418981 3.857250 2.442510 6.486575 5.829893 6.045587 0.964707 0.000000 3.409578 4.867768 4.271754 4.768808 5.475057 3.774836 3.732863 4.177226 4.176086 4.331150 3.859969 3.622510 4.255161 5.587795 5.403391 5.630365 3.099571 3.650997 2.255254 5.655612 4.867964 5.430666 0.992202 1.568965 0.000000 3.614859 7.010973 6.230250 5.350030 6.052047 2.791896 1.811613 5.572595 3.140876 7.055674 6.699186 6.235798 7.058275 6.513876 5.755252 6.559143 2.776368 3.603102 3.255928 5.485176 4.682410 5.514521 4.480806 5.007123 4.283385 0.000000 3.127948 6.388908 5.964026 4.422173 5.109427 3.208249 2.295869 4.635286 3.508088 6.400253 6.136966 5.911369 6.779694 6.332013 5.672498 6.260512 1.802760 2.637380 2.360923 4.863254 4.100168 4.764738 3.776711 4.356200 3.739811 0.978800 0.000000 4.497182 7.823086 7.031177 5.891047 6.503267 3.303048 2.358027 6.115133 3.836518 7.797529 7.437289 6.953586 7.740393 7.419224 6.668788 7.484975 3.201100 4.063982 3.589812 6.329181 5.558962 6.273142 4.752626 5.114305 4.625176 0.964959 1.544225 0.000000 3.465558 5.030443 3.387363 5.944784 6.771204 2.792415 3.189926 5.410914 3.122999 4.602048 3.834226 2.791493 3.286808 4.758637 4.510480 5.087077 4.165668 4.810783 3.568587 6.092076 5.189184 6.135816 2.700788 3.152328 1.710194 4.422716 4.204695 4.867778 0.000000 3.189981 4.260466 2.435177 5.861586 6.725365 3.197112 3.671135 5.283062 3.236430 3.865917 3.016861 1.814834 2.365819 3.910800 3.793163 4.255042 4.483763 4.984903 3.951036 5.698208 4.826764 5.826429 3.118469 3.703544 2.207743 4.927812 4.667424 5.504803 0.979742 0.000000 3.221704 5.400948 3.599676 6.039628 6.901667 1.809478 2.266553 5.652355 2.207992 5.129094 4.379871 3.248487 3.814743 4.684582 4.243013 5.063709 3.993206 4.735420 3.588612 5.967864 5.012480 6.096671 3.182452 3.692871 2.259294 3.686604 3.638782 4.167234 0.983009 1.562948 0.000000 3.771177 3.254758 4.888053 2.710614 3.181820 6.370273 6.152962 1.726578 6.377891 2.751491 3.163168 4.464464 5.173747 5.799723 5.961932 5.303217 3.602825 3.188588 3.118605 4.205397 3.963154 3.618299 2.814255 3.432539 3.351730 6.102376 5.223770 6.622283 4.590443 4.386066 5.107419 0.000000 3.492815 2.315859 4.096555 3.176972 3.773282 6.237937 6.143425 2.260760 6.126129 1.767142 2.246186 3.729395 4.419166 4.989277 5.260380 4.481652 4.055761 3.700193 3.624529 3.953199 3.689336 3.556546 3.224673 3.932291 3.497426 6.313541 5.506850 6.932703 4.406693 4.000368 4.943492 0.984811 0.000000 3.538352 3.712384 4.722209 3.071801 3.620499 5.667193 5.454714 2.193250 5.790420 3.143382 3.265791 4.195216 4.910170 5.797405 5.856625 5.443075 3.103857 2.941765 2.424225 4.574292 4.139737 4.054428 1.839177 2.481831 2.424283 5.477046 4.629491 5.932922 3.805404 3.755936 4.341260 0.978157 1.558064 0.000000 3.545852 1.827482 3.522335 4.765145 5.506663 6.681227 6.733883 4.540638 6.029893 2.801083 3.122061 4.101515 4.750054 2.842694 3.305905 1.872887 5.821352 5.459290 5.943156 2.744101 2.797664 3.314324 6.199240 7.114826 6.030008 7.093174 6.580903 8.000426 6.003219 5.240567 6.101710 4.603215 3.814541 5.059062 0.000000 3.168561 2.252958 4.041064 3.994972 4.728214 6.536055 6.446841 3.929687 5.922077 3.155410 3.548361 4.559914 5.325247 3.405241 3.626724 2.459909 5.206176 4.760014 5.450000 1.781408 2.008153 2.389590 5.960315 6.895790 5.894535 6.567636 6.009187 7.464357 6.051150 5.405776 6.075803 4.336159 3.707599 4.807752 0.985059 0.000000 4.482375 2.462183 4.286923 5.372571 6.020164 7.604870 7.662668 5.189822 6.919299 3.423072 3.847545 4.891578 5.442953 3.453634 3.996052 2.514365 6.688742 6.257690 6.836295 3.284373 3.549828 3.847516 7.097572 7.999974 6.959868 7.987081 7.475557 8.900506 6.939146 6.149908 7.051189 5.299478 4.510603 5.852358 0.964957 1.562291 0.000000 2.704988 5.075093 3.356258 6.259593 7.212776 2.872955 3.165353 6.223719 1.922398 5.443068 4.877113 3.966778 4.645005 2.847546 1.892268 3.248197 5.011726 5.418092 5.247055 4.623683 3.765561 5.277829 5.717301 6.548278 5.061833 4.207247 4.364844 5.098227 4.143160 3.803683 3.498513 6.316471 5.861262 5.998774 4.628052 4.585586 5.414260 0.000000 1.734614 4.451649 3.199030 5.279718 6.233635 2.852993 2.925236 5.251712 2.069658 4.801361 4.327872 3.705353 4.522773 2.896428 2.072918 3.045071 4.108171 4.458757 4.368772 3.804605 2.890466 4.378257 4.950410 5.826199 4.399930 3.707327 3.674753 4.640235 3.772251 3.457634 3.206532 5.423579 5.027378 5.127217 4.116442 3.942086 4.973944 0.985310 0.000000 0.982422 4.070582 4.043619 3.196944 4.121055 3.484576 3.067428 3.148020 3.343029 4.159833 3.966461 4.070466 5.020231 4.407337 3.968109 4.169226 1.822852 2.108631 2.096845 3.082785 2.196570 3.084316 3.098278 4.014891 2.980972 2.986701 2.326282 3.788865 3.406284 3.389154 3.155604 3.534015 3.518025 3.163661 4.337257 3.850604 5.259160 3.371975 2.415278 0.000000 3.208144 5.675455 4.218679 6.539415 7.464841 3.406999 3.541524 6.639677 2.475757 6.146305 5.668768 4.887104 5.568309 3.421729 2.454556 3.715721 5.361294 5.724296 5.746671 4.690894 3.924680 5.418905 6.433438 7.275843 5.845370 4.314825 4.563782 5.208568 5.027176 4.742677 4.320499 6.943040 6.523850 6.674390 4.958990 4.816801 5.663136 0.965320 1.554749 3.818444 0.000000 0.967250 2.772673 2.591655 3.777538 4.724402 3.816491 3.793996 3.417733 3.482556 2.858265 2.520744 2.662168 3.627536 3.140376 2.956186 2.911637 3.182185 3.297648 3.100798 3.136018 2.279842 3.319887 3.315148 4.261516 2.975927 4.298213 3.771542 5.116735 3.015473 2.563086 3.033221 3.231283 2.797591 3.003646 3.273864 3.105439 4.237439 3.092991 2.245123 1.552573 3.774593 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1412,-.1583,-.8103;-2.9922,-.1586,.6738;-1.1604,-2.4293,1.1684;-.8742,3.325,-.9936;-1.0726,4.267,-1.0589;3.1759,-1.8445,-.0936;3.3658,-1.0257,-.6005;-1.0774,3.0655,-.0591;2.4678,-2.2795,-.6038;-2.6873,.1029,1.5665;-2.0549,-.6007,1.8181;-.8598,-1.9811,1.9977;-1.0672,-2.5924,2.7156;-1.7536,-3.0078,-.3686;-.9258,-2.9915,-.8864;-2.2833,-2.2515,-.6912;1.6673,2.1714,-.5652;.8825,2.6966,-.8215;1.6494,2.1297,.4161;-1.7815,1.0437,-2.3852;-1.0532,.5605,-1.9387;-1.6838,1.941,-2.0125;1.4077,1.69,2.1215;1.9145,2.0802,2.8437;1.5589,.7104,2.1664;3.615,.4752,-1.5839;2.9534,1.1287,-1.2784;4.472,.888,-1.4217;1.7454,-.9895,2.147;.8509,-1.3776,2.0507;2.2466,-1.2824,1.3537;-1.2414,2.4437,1.5433;-1.7607,1.6071,1.5275;-.3373,2.1769,1.8045;-3.3492,-.7469,-1.0192;-2.9316,-.0496,-1.5758;-4.26,-.8332,-1.3262;.8274,-2.6754,-1.5246;.634,-1.7197,-1.3831;.7633,.5946,-.7042;.9308,-2.7825,-2.4784;-.2929,-.2592,.0481; 0.3382393 0.3074458 0.2532438 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= 476 RedAO= T EigKep= 1.13D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74380959346 -1070.74380959 1 1.067089644249e+03 -5.149314038082e+03 1.701864034541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12811 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340156. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.12D+01 1.41D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.98D+00 1.32D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.17D-02 1.33D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.10D-05 5.73D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.21D-08 1.93D-05. 69 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.35D-11 6.39D-07. 3 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.86D-14 2.64D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.24D-17 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 703 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.768 0.850 159.187 1.035 -0.622 154.739 146.790 0.829 147.669 1.637 -0.713 143.835 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15039.900S Tue Nov 5 03:32:21 2024 -19.13359 -19.12969 -19.12886 -19.12756 -19.12707 -19.12497 -19.12467 -19.12159 -19.11809 -19.11383 -19.11302 -19.11247 -19.11161 -19.11069 -1.03308 -1.02368 -1.02203 -1.02000 -1.01542 -1.01387 -1.01306 -1.00653 -1.00443 -1.00005 -0.99773 -0.99372 -0.98969 -0.98840 -0.54860 -0.54414 -0.54291 -0.54045 -0.53680 -0.53504 -0.53131 -0.52882 -0.52813 -0.52523 -0.52179 -0.52136 -0.51921 -0.51415 -0.44112 -0.43491 -0.43163 -0.42655 -0.42163 -0.40551 -0.40327 -0.39805 -0.39758 -0.38785 -0.38279 -0.38197 -0.37707 -0.36487 -0.33257 -0.32937 -0.32833 -0.32704 -0.32592 -0.32457 -0.32379 -0.32248 -0.31953 -0.31713 -0.31667 -0.31395 -0.31345 -0.31241 -0.00205 0.03126 0.03406 0.04073 0.05984 0.06489 0.07736 0.07900 0.08157 0.10143 0.10640 0.10892 0.11332 0.11442 0.11749 0.12096 0.12796 0.14002 0.14312 0.14606 0.15538 0.15977 0.16381 0.16736 0.17228 0.17393 0.17913 0.18343 0.18423 0.18688 0.18985 0.19631 0.20108 0.20926 0.21124 0.21404 0.21789 0.22183 0.22359 0.22609 0.23071 0.23837 0.24158 0.24432 0.24753 0.25220 0.25667 0.26253 0.26297 0.26641 0.26801 0.27116 0.27905 0.28222 0.28536 0.28671 0.29117 0.29227 0.29662 0.30084 0.30283 0.30766 0.31521 0.32046 0.32363 0.32703 0.33409 0.34510 0.36330 0.36711 0.37233 0.39120 0.41062 0.44260 0.44956 0.45120 0.46809 0.47148 0.47786 0.47809 0.50107 0.50360 0.51380 0.52105 0.52435 0.53728 0.54404 0.54413 0.54871 0.56103 0.56219 0.57413 0.57739 0.59394 0.59614 0.60464 0.61194 0.62095 0.62503 0.63367 0.64618 0.65263 0.65871 0.66006 0.66659 0.67479 0.68315 0.69024 0.69766 0.70578 0.71449 0.74149 0.91821 0.92669 0.94369 0.96760 0.97306 0.98456 0.99152 0.99354 1.00088 1.00601 1.01699 1.02541 1.02741 1.03149 1.03586 1.04524 1.04637 1.05159 1.05495 1.06258 1.07114 1.07772 1.08036 1.08766 1.09373 1.09878 1.10201 1.10334 1.10662 1.11409 1.12510 1.12920 1.13310 1.13808 1.14430 1.14754 1.15820 1.17761 1.18434 1.20229 1.22128 1.23062 1.24873 1.25933 1.26183 1.27637 1.28007 1.29194 1.29311 1.30115 1.30496 1.31333 1.32177 1.32601 1.32800 1.33682 1.34207 1.34846 1.35496 1.36660 1.37874 1.38428 1.38729 1.39241 1.40661 1.41794 1.42695 1.43331 1.43989 1.45251 1.45880 1.46334 1.48135 1.48716 1.50031 1.50219 1.51447 1.52515 1.53232 1.53503 1.54827 1.56793 1.58049 1.58290 1.59338 1.59934 1.61530 1.62068 1.63329 1.65207 1.65743 1.66528 1.67571 1.68466 1.69439 1.70828 1.71261 1.72577 1.73547 1.74727 1.75516 1.76536 1.76944 1.79185 1.80043 1.80823 1.81636 1.82098 1.84005 1.84699 1.86133 1.88055 2.02836 2.03743 2.04268 2.05049 2.05220 2.05624 2.17432 2.18905 2.19984 2.22155 2.24954 2.26202 2.28577 2.29314 2.31014 2.32194 2.33604 2.35024 2.35400 2.36521 2.37252 2.39031 2.41249 2.43072 2.44299 2.46233 2.47903 2.48838 2.53816 2.56546 2.57249 2.57743 2.59398 2.59921 2.63925 2.67598 2.68821 2.69711 2.71028 2.71474 2.72026 2.72271 2.73776 2.75036 2.76109 2.77978 2.78395 2.79207 2.79416 2.81147 2.82433 2.83447 2.85337 2.87497 2.88053 2.93990 3.07052 3.07785 3.07941 3.08882 3.09443 3.09769 3.10128 3.10756 3.10958 3.11454 3.11717 3.12302 3.12566 3.13075 3.13534 3.13904 3.14280 3.15049 3.15210 3.16613 3.16720 3.16975 3.17822 3.18118 3.18901 3.19669 3.20305 3.23382 3.28919 3.30608 3.31134 3.31411 3.31572 3.32338 3.32853 3.34399 3.35182 3.35849 3.35961 3.36735 3.37185 3.39133 3.68586 3.69253 3.69952 3.70776 3.71641 3.72320 3.72777 3.74039 3.75346 3.76038 3.77147 3.77431 3.79500 3.84319 3.90739 3.91523 3.92184 3.92277 3.92723 3.93005 3.93217 3.93986 3.94825 3.95587 3.96073 3.96958 3.98201 4.02603 4.99617 5.01833 5.02457 5.02783 5.02925 5.03812 5.04380 5.05078 5.06097 5.06483 5.08315 5.09290 5.10711 5.26194 5.36573 5.39154 5.40257 5.41638 5.43548 5.43983 5.44423 5.45489 5.46803 5.48890 5.49846 5.51227 5.52570 5.54241 5.64813 5.66005 5.66358 5.67352 5.67612 5.68908 5.70058 5.71418 5.73202 5.73495 5.76657 5.76680 5.78339 5.79368 49.88477 49.88960 49.90032 49.90990 49.91676 49.91882 49.92363 49.92648 49.93089 49.94507 49.95184 49.96169 49.96911 49.98603 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 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 H H -0.665353 0.401315 0.411783 -0.762380 0.347730 -0.781726 0.411384 0.397421 0.367066 -0.776251 0.369452 -0.761300 0.339183 -0.740203 0.376219 0.382708 -0.800157 0.401039 0.407444 -0.749716 0.354749 0.375252 -0.812920 0.346200 0.445648 -0.735219 0.408462 0.320739 -0.795928 0.382729 0.404432 -0.790387 0.408872 0.396744 -0.770718 0.403872 0.350699 -0.770373 0.425914 0.400631 0.330872 0.344072 -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 O O O O O O O O O O O O O O 0.079349 -0.017230 -0.003276 -0.005484 -0.010334 0.018724 0.008326 -0.019715 -0.021071 -0.006018 -0.008767 0.015230 -0.016147 -0.013588 0.00000 -3.01451302e-01 1.26776439e+00 -4.02997121e-01 1.58768038e+02 8.49764780e-01 1.59187380e+02 1.03501715e+00 -6.22262727e-01 1.54739130e+02 -5.6782 -0.0008 -0.0004 0.0012 2.2389 12.4444 28.8933 38.8164 46.9660 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8303 38.6014 46.7167 49.1469 54.1210 57.5189 62.9680 64.4310 66.4670 68.4754 72.9684 80.2883 85.3084 91.9723 93.6833 131.4222 150.9168 154.5232 159.8242 163.2240 170.2583 177.1840 180.0051 185.5378 194.8472 202.2406 206.2658 217.0367 222.7947 230.6143 236.3117 241.2402 245.3047 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF59/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 14H2O CONF59 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1309.6503071258 42 42 42 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) -0.0468597796 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.467068 0.000000 3.281290 2.959054 0.000000 3.632910 4.404674 6.153668 0.000000 4.595470 5.125631 7.057476 0.964868 0.000000 3.544901 6.440215 4.553951 6.628476 7.505434 0.000000 3.345854 6.542164 5.058260 6.087771 6.922607 0.981513 0.000000 3.527395 3.820737 5.630811 0.990973 1.563055 6.496143 6.064125 0.000000 3.155218 5.995195 4.040736 6.536948 7.456446 0.975193 1.542250 6.437002 0.000000 3.703756 0.978926 2.983544 4.497027 5.180644 6.397273 6.527605 3.743144 6.079589 0.000000 3.453597 1.543898 2.136806 4.970988 5.738976 5.706392 5.951002 4.233217 5.398095 0.978912 0.000000 3.494236 3.101889 0.989409 6.091229 6.958928 4.547408 5.051640 5.454008 4.234379 2.805158 1.834721 0.000000 4.451702 3.714669 1.558611 6.986544 7.829333 5.143431 5.753489 6.301703 4.859320 3.348168 2.397556 0.965480 0.000000 3.450360 3.276968 1.746123 6.424028 7.339105 5.072400 5.494669 6.118664 4.290265 3.780551 3.266007 2.729892 3.186890 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5.203222 4.882067 3.131891 4.716481 3.894420 4.057846 4.689681 5.621821 3.960940 3.706803 3.313224 3.447097 3.091520 3.912964 0.981423 0.000000 3.030318 3.651801 5.430549 1.899750 2.587127 6.452027 6.024453 2.334123 6.085483 4.146605 4.612069 5.669516 6.579300 5.215121 5.115827 4.436470 3.657604 2.928357 4.128417 0.976550 1.519475 0.000000 3.689954 4.987189 4.946886 4.193350 4.786182 4.530484 4.314854 3.580879 4.930320 4.426715 4.162752 4.316685 4.981665 6.185739 6.033938 6.088528 2.741731 3.154400 1.777676 5.558677 4.880250 5.168178 0.000000 4.637598 5.813424 5.709364 4.904164 5.379061 5.061811 4.859543 4.283451 5.585598 5.168859 4.898417 4.990653 5.544380 7.047077 6.906700 6.991469 3.418981 3.857250 2.442510 6.486575 5.829893 6.045587 0.964707 0.000000 3.409578 4.867768 4.271754 4.768808 5.475057 3.774836 3.732863 4.177226 4.176086 4.331150 3.859969 3.622510 4.255161 5.587795 5.403391 5.630365 3.099571 3.650997 2.255254 5.655612 4.867964 5.430666 0.992202 1.568965 0.000000 3.614859 7.010973 6.230250 5.350030 6.052047 2.791896 1.811613 5.572595 3.140876 7.055674 6.699186 6.235798 7.058275 6.513876 5.755252 6.559143 2.776368 3.603102 3.255928 5.485176 4.682410 5.514521 4.480806 5.007123 4.283385 0.000000 3.127948 6.388908 5.964026 4.422173 5.109427 3.208249 2.295869 4.635286 3.508088 6.400253 6.136966 5.911369 6.779694 6.332013 5.672498 6.260512 1.802760 2.637380 2.360923 4.863254 4.100168 4.764738 3.776711 4.356200 3.739811 0.978800 0.000000 4.497182 7.823086 7.031177 5.891047 6.503267 3.303048 2.358027 6.115133 3.836518 7.797529 7.437289 6.953586 7.740393 7.419224 6.668788 7.484975 3.201100 4.063982 3.589812 6.329181 5.558962 6.273142 4.752626 5.114305 4.625176 0.964959 1.544225 0.000000 3.465558 5.030443 3.387363 5.944784 6.771204 2.792415 3.189926 5.410914 3.122999 4.602048 3.834226 2.791493 3.286808 4.758637 4.510480 5.087077 4.165668 4.810783 3.568587 6.092076 5.189184 6.135816 2.700788 3.152328 1.710194 4.422716 4.204695 4.867778 0.000000 3.189981 4.260466 2.435177 5.861586 6.725365 3.197112 3.671135 5.283062 3.236430 3.865917 3.016861 1.814834 2.365819 3.910800 3.793163 4.255042 4.483763 4.984903 3.951036 5.698208 4.826764 5.826429 3.118469 3.703544 2.207743 4.927812 4.667424 5.504803 0.979742 0.000000 3.221704 5.400948 3.599676 6.039628 6.901667 1.809478 2.266553 5.652355 2.207992 5.129094 4.379871 3.248487 3.814743 4.684582 4.243013 5.063709 3.993206 4.735420 3.588612 5.967864 5.012480 6.096671 3.182452 3.692871 2.259294 3.686604 3.638782 4.167234 0.983009 1.562948 0.000000 3.771177 3.254758 4.888053 2.710614 3.181820 6.370273 6.152962 1.726578 6.377891 2.751491 3.163168 4.464464 5.173747 5.799723 5.961932 5.303217 3.602825 3.188588 3.118605 4.205397 3.963154 3.618299 2.814255 3.432539 3.351730 6.102376 5.223770 6.622283 4.590443 4.386066 5.107419 0.000000 3.492815 2.315859 4.096555 3.176972 3.773282 6.237937 6.143425 2.260760 6.126129 1.767142 2.246186 3.729395 4.419166 4.989277 5.260380 4.481652 4.055761 3.700193 3.624529 3.953199 3.689336 3.556546 3.224673 3.932291 3.497426 6.313541 5.506850 6.932703 4.406693 4.000368 4.943492 0.984811 0.000000 3.538352 3.712384 4.722209 3.071801 3.620499 5.667193 5.454714 2.193250 5.790420 3.143382 3.265791 4.195216 4.910170 5.797405 5.856625 5.443075 3.103857 2.941765 2.424225 4.574292 4.139737 4.054428 1.839177 2.481831 2.424283 5.477046 4.629491 5.932922 3.805404 3.755936 4.341260 0.978157 1.558064 0.000000 3.545852 1.827482 3.522335 4.765145 5.506663 6.681227 6.733883 4.540638 6.029893 2.801083 3.122061 4.101515 4.750054 2.842694 3.305905 1.872887 5.821352 5.459290 5.943156 2.744101 2.797664 3.314324 6.199240 7.114826 6.030008 7.093174 6.580903 8.000426 6.003219 5.240567 6.101710 4.603215 3.814541 5.059062 0.000000 3.168561 2.252958 4.041064 3.994972 4.728214 6.536055 6.446841 3.929687 5.922077 3.155410 3.548361 4.559914 5.325247 3.405241 3.626724 2.459909 5.206176 4.760014 5.450000 1.781408 2.008153 2.389590 5.960315 6.895790 5.894535 6.567636 6.009187 7.464357 6.051150 5.405776 6.075803 4.336159 3.707599 4.807752 0.985059 0.000000 4.482375 2.462183 4.286923 5.372571 6.020164 7.604870 7.662668 5.189822 6.919299 3.423072 3.847545 4.891578 5.442953 3.453634 3.996052 2.514365 6.688742 6.257690 6.836295 3.284373 3.549828 3.847516 7.097572 7.999974 6.959868 7.987081 7.475557 8.900506 6.939146 6.149908 7.051189 5.299478 4.510603 5.852358 0.964957 1.562291 0.000000 2.704988 5.075093 3.356258 6.259593 7.212776 2.872955 3.165353 6.223719 1.922398 5.443068 4.877113 3.966778 4.645005 2.847546 1.892268 3.248197 5.011726 5.418092 5.247055 4.623683 3.765561 5.277829 5.717301 6.548278 5.061833 4.207247 4.364844 5.098227 4.143160 3.803683 3.498513 6.316471 5.861262 5.998774 4.628052 4.585586 5.414260 0.000000 1.734614 4.451649 3.199030 5.279718 6.233635 2.852993 2.925236 5.251712 2.069658 4.801361 4.327872 3.705353 4.522773 2.896428 2.072918 3.045071 4.108171 4.458757 4.368772 3.804605 2.890466 4.378257 4.950410 5.826199 4.399930 3.707327 3.674753 4.640235 3.772251 3.457634 3.206532 5.423579 5.027378 5.127217 4.116442 3.942086 4.973944 0.985310 0.000000 0.982422 4.070582 4.043619 3.196944 4.121055 3.484576 3.067428 3.148020 3.343029 4.159833 3.966461 4.070466 5.020231 4.407337 3.968109 4.169226 1.822852 2.108631 2.096845 3.082785 2.196570 3.084316 3.098278 4.014891 2.980972 2.986701 2.326282 3.788865 3.406284 3.389154 3.155604 3.534015 3.518025 3.163661 4.337257 3.850604 5.259160 3.371975 2.415278 0.000000 3.208144 5.675455 4.218679 6.539415 7.464841 3.406999 3.541524 6.639677 2.475757 6.146305 5.668768 4.887104 5.568309 3.421729 2.454556 3.715721 5.361294 5.724296 5.746671 4.690894 3.924680 5.418905 6.433438 7.275843 5.845370 4.314825 4.563782 5.208568 5.027176 4.742677 4.320499 6.943040 6.523850 6.674390 4.958990 4.816801 5.663136 0.965320 1.554749 3.818444 0.000000 0.967250 2.772673 2.591655 3.777538 4.724402 3.816491 3.793996 3.417733 3.482556 2.858265 2.520744 2.662168 3.627536 3.140376 2.956186 2.911637 3.182185 3.297648 3.100798 3.136018 2.279842 3.319887 3.315148 4.261516 2.975927 4.298213 3.771542 5.116735 3.015473 2.563086 3.033221 3.231283 2.797591 3.003646 3.273864 3.105439 4.237439 3.092991 2.245123 1.552573 3.774593 0.000000 H28O14 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 0 223.99160000000003 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0.3382393 0.3074458 0.2532438 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= 476 RedAO= T EigKep= 1.13D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74380959355 -1070.74380959 1 1.067089658783e+03 -5.149314042122e+03 1.701864024046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT188.900S Tue Nov 5 03:32:45 2024 -19.13359 -19.12969 -19.12886 -19.12756 -19.12707 -19.12497 -19.12467 -19.12159 -19.11809 -19.11383 -19.11302 -19.11247 -19.11161 -19.11069 -1.03308 -1.02368 -1.02203 -1.02000 -1.01542 -1.01387 -1.01306 -1.00653 -1.00443 -1.00005 -0.99773 -0.99372 -0.98969 -0.98840 -0.54860 -0.54414 -0.54291 -0.54045 -0.53680 -0.53504 -0.53131 -0.52882 -0.52813 -0.52523 -0.52179 -0.52136 -0.51921 -0.51415 -0.44112 -0.43491 -0.43163 -0.42655 -0.42163 -0.40551 -0.40327 -0.39805 -0.39758 -0.38785 -0.38279 -0.38197 -0.37707 -0.36487 -0.33257 -0.32937 -0.32833 -0.32704 -0.32592 -0.32457 -0.32379 -0.32248 -0.31954 -0.31713 -0.31667 -0.31395 -0.31345 -0.31241 -0.00205 0.03126 0.03406 0.04073 0.05984 0.06489 0.07736 0.07900 0.08157 0.10143 0.10640 0.10892 0.11332 0.11442 0.11749 0.12096 0.12796 0.14002 0.14312 0.14606 0.15538 0.15977 0.16381 0.16736 0.17228 0.17393 0.17913 0.18343 0.18423 0.18688 0.18985 0.19631 0.20108 0.20926 0.21124 0.21404 0.21789 0.22183 0.22359 0.22609 0.23071 0.23837 0.24158 0.24432 0.24753 0.25220 0.25667 0.26253 0.26297 0.26641 0.26801 0.27116 0.27905 0.28222 0.28536 0.28671 0.29117 0.29227 0.29662 0.30084 0.30283 0.30766 0.31521 0.32046 0.32363 0.32703 0.33409 0.34510 0.36330 0.36711 0.37233 0.39120 0.41062 0.44260 0.44956 0.45120 0.46809 0.47148 0.47786 0.47809 0.50107 0.50360 0.51380 0.52105 0.52435 0.53728 0.54404 0.54413 0.54871 0.56103 0.56219 0.57413 0.57739 0.59394 0.59614 0.60464 0.61194 0.62095 0.62503 0.63367 0.64618 0.65263 0.65871 0.66006 0.66659 0.67479 0.68315 0.69024 0.69766 0.70578 0.71449 0.74149 0.91821 0.92669 0.94369 0.96760 0.97306 0.98456 0.99152 0.99354 1.00088 1.00601 1.01699 1.02541 1.02741 1.03149 1.03586 1.04524 1.04637 1.05159 1.05495 1.06258 1.07114 1.07772 1.08036 1.08766 1.09373 1.09878 1.10201 1.10334 1.10662 1.11409 1.12510 1.12920 1.13310 1.13808 1.14430 1.14754 1.15820 1.17761 1.18434 1.20229 1.22128 1.23062 1.24873 1.25933 1.26183 1.27637 1.28007 1.29194 1.29311 1.30115 1.30496 1.31333 1.32177 1.32601 1.32800 1.33682 1.34207 1.34846 1.35496 1.36660 1.37874 1.38428 1.38729 1.39241 1.40661 1.41794 1.42695 1.43331 1.43989 1.45251 1.45880 1.46334 1.48135 1.48716 1.50031 1.50219 1.51447 1.52515 1.53232 1.53503 1.54827 1.56793 1.58049 1.58290 1.59338 1.59934 1.61530 1.62068 1.63329 1.65207 1.65743 1.66528 1.67571 1.68466 1.69439 1.70828 1.71261 1.72577 1.73547 1.74727 1.75516 1.76536 1.76944 1.79185 1.80043 1.80823 1.81636 1.82098 1.84005 1.84699 1.86133 1.88055 2.02836 2.03743 2.04268 2.05049 2.05220 2.05624 2.17432 2.18905 2.19984 2.22155 2.24954 2.26202 2.28576 2.29314 2.31014 2.32194 2.33604 2.35024 2.35400 2.36521 2.37252 2.39031 2.41249 2.43072 2.44299 2.46233 2.47903 2.48838 2.53816 2.56546 2.57249 2.57743 2.59398 2.59921 2.63925 2.67598 2.68821 2.69711 2.71028 2.71474 2.72026 2.72271 2.73776 2.75036 2.76109 2.77978 2.78395 2.79207 2.79416 2.81147 2.82433 2.83447 2.85337 2.87497 2.88053 2.93990 3.07052 3.07785 3.07941 3.08882 3.09443 3.09769 3.10128 3.10756 3.10958 3.11454 3.11717 3.12302 3.12566 3.13075 3.13534 3.13904 3.14280 3.15049 3.15210 3.16613 3.16720 3.16975 3.17822 3.18118 3.18901 3.19669 3.20305 3.23382 3.28919 3.30608 3.31134 3.31411 3.31572 3.32338 3.32853 3.34399 3.35182 3.35849 3.35961 3.36735 3.37185 3.39133 3.68586 3.69253 3.69952 3.70776 3.71641 3.72320 3.72777 3.74039 3.75346 3.76038 3.77147 3.77431 3.79500 3.84319 3.90739 3.91523 3.92184 3.92277 3.92723 3.93005 3.93217 3.93986 3.94825 3.95587 3.96073 3.96958 3.98201 4.02603 4.99617 5.01833 5.02457 5.02783 5.02925 5.03812 5.04380 5.05078 5.06097 5.06483 5.08315 5.09290 5.10711 5.26194 5.36573 5.39154 5.40257 5.41638 5.43548 5.43983 5.44423 5.45489 5.46803 5.48890 5.49846 5.51227 5.52570 5.54241 5.64813 5.66005 5.66358 5.67352 5.67612 5.68908 5.70058 5.71418 5.73202 5.73495 5.76657 5.76680 5.78339 5.79368 49.88477 49.88960 49.90032 49.90990 49.91676 49.91882 49.92363 49.92648 49.93089 49.94507 49.95184 49.96169 49.96911 49.98603 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 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 H H -0.665353 0.401315 0.411783 -0.762381 0.347730 -0.781726 0.411384 0.397421 0.367066 -0.776251 0.369452 -0.761300 0.339183 -0.740203 0.376219 0.382708 -0.800156 0.401039 0.407444 -0.749716 0.354749 0.375252 -0.812920 0.346201 0.445648 -0.735219 0.408462 0.320739 -0.795928 0.382729 0.404432 -0.790387 0.408872 0.396744 -0.770718 0.403872 0.350699 -0.770373 0.425914 0.400631 0.330872 0.344072 -0.00000 -0.7662 3.2223 -1.0243 3.4670 -99.9409 -94.9026 -100.6946 17.3018 6.6903 1.6775 -1.4282 3.6101 -2.1819 17.3018 6.6903 1.6775 -31.5144 99.6508 27.8827 -3.5042 53.4207 -43.5196 17.3528 -38.7714 -10.4601 42.5638 -2130.8263 -2034.3627 -1403.2510 317.5762 149.3018 -77.5895 -132.7263 -2.8555 88.0893 -891.4125 -719.4190 -480.2365 22.6617 16.8872 119.4444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7438096 RMSD=1.549e-09 Dipole=-0.6049958,-1.0429828,-0.6377101 Quadrupole=14.7936532,-12.5853077,-2.2083456,1.1609588,-1.0476642,1.9343213 PG=C01 [X(H28O14)] 0 0.1712978642 0.289399745 -0.7637880847 0 2.0373622844 -2.1283011067 0.8772747614 0 2.2778525032 0.6984333853 1.7185454792 0 -1.5398867464 -2.8036158753 -1.6023203528 0 -2.0519112546 -3.5833096534 -1.8490572078 0 -0.866564506 3.5671908983 0.0994885723 0 -1.473966392 3.1967763152 -0.5766949726 0 -1.3977695575 -2.8666885172 -0.6236210378 0 0.0225645211 3.4014174787 -0.2651625715 0 1.4733265803 -2.1742774651 1.6760525717 0 1.4844416225 -1.2612028134 2.0288124089 0 1.5979750847 0.5283931424 2.4169599556 0 2.0313111824 0.7237311292 3.2573261287 0 3.385838703 0.815663943 0.3740864706 0 2.9055376023 1.4558471449 -0.1856250915 0 3.2808683039 -0.0518721198 -0.065153523 0 -2.5574197249 -0.2177277483 -1.1006452672 0 -2.3379037759 -1.1191721326 -1.4116943444 0 -2.7042451125 -0.299740472 -0.1328622756 0 0.9501616693 -1.7671862346 -2.4327516636 0 0.7034444887 -0.9542790954 -1.9413206316 0 0.1821996507 -2.3453587423 -2.2607040573 0 -2.5572298795 -0.344255318 1.6381647911 0 -3.3174206101 -0.3148535928 2.2313807118 0 -1.9824894264 0.4288604816 1.8757145676 0 -2.5090293008 2.4514325562 -1.8631816926 0 -2.5719095772 1.496063441 -1.6597981163 0 -3.4179433112 2.7748663936 -1.8428844721 0 -0.9144151665 1.725145818 2.1976220663 0 -0.0097841821 1.3511965658 2.23883989 0 -0.9007769919 2.3668136742 1.4530528904 0 -1.1566514106 -2.7205162565 1.0797780491 0 -0.2103293607 -2.5247833527 1.2695571188 0 -1.6402196456 -1.9093713361 1.3347221628 0 3.0200521367 -1.817795312 -0.631896246 0 2.3511321686 -1.9354276061 -1.3453738231 0 3.7646491493 -2.3884049659 -0.857997521 0 1.6029989952 2.5740729896 -0.9816425271 0 1.0381757238 1.7681545658 -1.0296703512 0 -0.8042132243 0.2162536593 -0.8542409311 0 1.7901749777 2.8166846998 -1.8970370768 0 0.3752644478 -0.0415433032 0.1219023355 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1713,.2894,-.7638;2.0374,-2.1283,.8773;2.2779,.6984,1.7185;-1.5399,-2.8036,-1.6023;-2.0519,-3.5833,-1.8491;-.8666,3.5672,.0995;-1.474,3.1968,-.5767;-1.3978,-2.8667,-.6236;.0226,3.4014,-.2652;1.4733,-2.1743,1.6761;1.4844,-1.2612,2.0288;1.598,.5284,2.417;2.0313,.7237,3.2573;3.3858,.8157,.3741;2.9055,1.4558,-.1856;3.2809,-.0519,-.0652;-2.5574,-.2177,-1.1006;-2.3379,-1.1192,-1.4117;-2.7042,-.2997,-.1329;.9502,-1.7672,-2.4328;.7034,-.9543,-1.9413;.1822,-2.3454,-2.2607;-2.5572,-.3443,1.6382;-3.3174,-.3149,2.2314;-1.9825,.4289,1.8757;-2.509,2.4514,-1.8632;-2.5719,1.4961,-1.6598;-3.4179,2.7749,-1.8429;-.9144,1.7251,2.1976;-.0098,1.3512,2.2388;-.9008,2.3668,1.4531;-1.1567,-2.7205,1.0798;-.2103,-2.5248,1.2696;-1.6402,-1.9094,1.3347;3.0201,-1.8178,-.6319;2.3511,-1.9354,-1.3454;3.7646,-2.3884,-.858;1.603,2.5741,-.9816;1.0382,1.7682,-1.0297;-.8042,.2163,-.8542;1.7902,2.8167,-1.897;.3753,-.0415,.1219; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF59/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 14H2O CONF59 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1309.6503071258 42 42 42 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) -0.0468597796 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.467068 0.000000 3.281290 2.959054 0.000000 3.632910 4.404674 6.153668 0.000000 4.595470 5.125631 7.057476 0.964868 0.000000 3.544901 6.440215 4.553951 6.628476 7.505434 0.000000 3.345854 6.542164 5.058260 6.087771 6.922607 0.981513 0.000000 3.527395 3.820737 5.630811 0.990973 1.563055 6.496143 6.064125 0.000000 3.155218 5.995195 4.040736 6.536948 7.456446 0.975193 1.542250 6.437002 0.000000 3.703756 0.978926 2.983544 4.497027 5.180644 6.397273 6.527605 3.743144 6.079589 0.000000 3.453597 1.543898 2.136806 4.970988 5.738976 5.706392 5.951002 4.233217 5.398095 0.978912 0.000000 3.494236 3.101889 0.989409 6.091229 6.958928 4.547408 5.051640 5.454008 4.234379 2.805158 1.834721 0.000000 4.451702 3.714669 1.558611 6.986544 7.829333 5.143431 5.753489 6.301703 4.859320 3.348168 2.397556 0.965480 0.000000 3.450360 3.276968 1.746123 6.424028 7.339105 5.072400 5.494669 6.118664 4.290265 3.780551 3.266007 2.729892 3.186890 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1412,-.1583,-.8103;-2.9922,-.1586,.6738;-1.1604,-2.4293,1.1684;-.8742,3.325,-.9936;-1.0726,4.267,-1.0589;3.1759,-1.8445,-.0936;3.3658,-1.0257,-.6005;-1.0774,3.0655,-.0591;2.4678,-2.2795,-.6038;-2.6873,.1029,1.5665;-2.0549,-.6007,1.8181;-.8598,-1.9811,1.9977;-1.0672,-2.5924,2.7156;-1.7536,-3.0078,-.3686;-.9258,-2.9915,-.8864;-2.2833,-2.2515,-.6912;1.6673,2.1714,-.5652;.8825,2.6966,-.8215;1.6494,2.1297,.4161;-1.7815,1.0437,-2.3852;-1.0532,.5605,-1.9387;-1.6838,1.941,-2.0125;1.4077,1.69,2.1215;1.9145,2.0802,2.8437;1.5589,.7104,2.1664;3.615,.4752,-1.5839;2.9534,1.1287,-1.2784;4.472,.888,-1.4217;1.7454,-.9895,2.147;.8509,-1.3776,2.0507;2.2466,-1.2824,1.3537;-1.2414,2.4437,1.5433;-1.7607,1.6071,1.5275;-.3373,2.1769,1.8045;-3.3492,-.7469,-1.0192;-2.9316,-.0496,-1.5758;-4.26,-.8332,-1.3262;.8274,-2.6754,-1.5246;.634,-1.7197,-1.3831;.7633,.5946,-.7042;.9308,-2.7825,-2.4784;-.2929,-.2592,.0481; 0.3382393 0.3074458 0.2532438 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= 476 RedAO= T EigKep= 1.13D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74380959355 -1070.74380959 1 1.067089658783e+03 -5.149314042122e+03 1.701864024046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT15816.700S Tue Nov 5 04:11:09 2024 -19.13359 -19.12969 -19.12886 -19.12756 -19.12707 -19.12497 -19.12467 -19.12159 -19.11809 -19.11383 -19.11302 -19.11247 -19.11161 -19.11069 -1.03308 -1.02368 -1.02203 -1.02000 -1.01542 -1.01387 -1.01306 -1.00653 -1.00443 -1.00005 -0.99773 -0.99372 -0.98969 -0.98840 -0.54860 -0.54414 -0.54291 -0.54045 -0.53680 -0.53504 -0.53131 -0.52882 -0.52813 -0.52523 -0.52179 -0.52136 -0.51921 -0.51415 -0.44112 -0.43491 -0.43163 -0.42655 -0.42163 -0.40551 -0.40327 -0.39805 -0.39758 -0.38785 -0.38279 -0.38197 -0.37707 -0.36487 -0.33257 -0.32937 -0.32833 -0.32704 -0.32592 -0.32457 -0.32379 -0.32248 -0.31954 -0.31713 -0.31667 -0.31395 -0.31345 -0.31241 -0.00205 0.03126 0.03406 0.04073 0.05984 0.06489 0.07736 0.07900 0.08157 0.10143 0.10640 0.10892 0.11332 0.11442 0.11749 0.12096 0.12796 0.14002 0.14312 0.14606 0.15538 0.15977 0.16381 0.16736 0.17228 0.17393 0.17913 0.18343 0.18423 0.18688 0.18985 0.19631 0.20108 0.20926 0.21124 0.21404 0.21789 0.22183 0.22359 0.22609 0.23071 0.23837 0.24158 0.24432 0.24753 0.25220 0.25667 0.26253 0.26297 0.26641 0.26801 0.27116 0.27905 0.28222 0.28536 0.28671 0.29117 0.29227 0.29662 0.30084 0.30283 0.30766 0.31521 0.32046 0.32363 0.32703 0.33409 0.34510 0.36330 0.36711 0.37233 0.39120 0.41062 0.44260 0.44956 0.45120 0.46809 0.47148 0.47786 0.47809 0.50107 0.50360 0.51380 0.52105 0.52435 0.53728 0.54404 0.54413 0.54871 0.56103 0.56219 0.57413 0.57739 0.59394 0.59614 0.60464 0.61194 0.62095 0.62503 0.63367 0.64618 0.65263 0.65871 0.66006 0.66659 0.67479 0.68315 0.69024 0.69766 0.70578 0.71449 0.74149 0.91821 0.92669 0.94369 0.96760 0.97306 0.98456 0.99152 0.99354 1.00088 1.00601 1.01699 1.02541 1.02741 1.03149 1.03586 1.04524 1.04637 1.05159 1.05495 1.06258 1.07114 1.07772 1.08036 1.08766 1.09373 1.09878 1.10201 1.10334 1.10662 1.11409 1.12510 1.12920 1.13310 1.13808 1.14430 1.14754 1.15820 1.17761 1.18434 1.20229 1.22128 1.23062 1.24873 1.25933 1.26183 1.27637 1.28007 1.29194 1.29311 1.30115 1.30496 1.31333 1.32177 1.32601 1.32800 1.33682 1.34207 1.34846 1.35496 1.36660 1.37874 1.38428 1.38729 1.39241 1.40661 1.41794 1.42695 1.43331 1.43989 1.45251 1.45880 1.46334 1.48135 1.48716 1.50031 1.50219 1.51447 1.52515 1.53232 1.53503 1.54827 1.56793 1.58049 1.58290 1.59338 1.59934 1.61530 1.62068 1.63329 1.65207 1.65743 1.66528 1.67571 1.68466 1.69439 1.70828 1.71261 1.72577 1.73547 1.74727 1.75516 1.76536 1.76944 1.79185 1.80043 1.80823 1.81636 1.82098 1.84005 1.84699 1.86133 1.88055 2.02836 2.03743 2.04268 2.05049 2.05220 2.05624 2.17432 2.18905 2.19984 2.22155 2.24954 2.26202 2.28576 2.29314 2.31014 2.32194 2.33604 2.35024 2.35400 2.36521 2.37252 2.39031 2.41249 2.43072 2.44299 2.46233 2.47903 2.48838 2.53816 2.56546 2.57249 2.57743 2.59398 2.59921 2.63925 2.67598 2.68821 2.69711 2.71028 2.71474 2.72026 2.72271 2.73776 2.75036 2.76109 2.77978 2.78395 2.79207 2.79416 2.81147 2.82433 2.83447 2.85337 2.87497 2.88053 2.93990 3.07052 3.07785 3.07941 3.08882 3.09443 3.09769 3.10128 3.10756 3.10958 3.11454 3.11717 3.12302 3.12566 3.13075 3.13534 3.13904 3.14280 3.15049 3.15210 3.16613 3.16720 3.16975 3.17822 3.18118 3.18901 3.19669 3.20305 3.23382 3.28919 3.30608 3.31134 3.31411 3.31572 3.32338 3.32853 3.34399 3.35182 3.35849 3.35961 3.36735 3.37185 3.39133 3.68586 3.69253 3.69952 3.70776 3.71641 3.72320 3.72777 3.74039 3.75346 3.76038 3.77147 3.77431 3.79500 3.84319 3.90739 3.91523 3.92184 3.92277 3.92723 3.93005 3.93217 3.93986 3.94825 3.95587 3.96073 3.96958 3.98201 4.02603 4.99617 5.01833 5.02457 5.02783 5.02925 5.03812 5.04380 5.05078 5.06097 5.06483 5.08315 5.09290 5.10711 5.26194 5.36573 5.39154 5.40257 5.41638 5.43548 5.43983 5.44423 5.45489 5.46803 5.48890 5.49846 5.51227 5.52570 5.54241 5.64813 5.66005 5.66358 5.67352 5.67612 5.68908 5.70058 5.71418 5.73202 5.73495 5.76657 5.76680 5.78339 5.79368 49.88477 49.88960 49.90032 49.90990 49.91676 49.91882 49.92363 49.92648 49.93089 49.94507 49.95184 49.96169 49.96911 49.98603 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 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 H H -0.665353 0.401315 0.411783 -0.762381 0.347730 -0.781726 0.411384 0.397421 0.367066 -0.776251 0.369452 -0.761300 0.339183 -0.740203 0.376219 0.382708 -0.800156 0.401039 0.407444 -0.749716 0.354749 0.375252 -0.812920 0.346201 0.445648 -0.735219 0.408462 0.320739 -0.795928 0.382729 0.404432 -0.790387 0.408872 0.396744 -0.770718 0.403872 0.350699 -0.770373 0.425914 0.400631 0.330872 0.344072 -0.00000 -0.7662 3.2223 -1.0243 3.4670 -99.9409 -94.9026 -100.6946 17.3018 6.6903 1.6775 -1.4282 3.6101 -2.1819 17.3018 6.6903 1.6775 -31.5144 99.6508 27.8827 -3.5042 53.4207 -43.5196 17.3528 -38.7714 -10.4601 42.5638 -2130.8263 -2034.3627 -1403.2510 317.5762 149.3018 -77.5895 -132.7263 -2.8555 88.0893 -891.4125 -719.4190 -480.2365 22.6617 16.8872 119.4444 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7438096 RMSD=1.549e-09 Dipole=-0.6049958,-1.0429828,-0.6377101 Quadrupole=14.7936532,-12.5853077,-2.2083456,1.1609588,-1.0476642,1.9343213 PG=C01 [X(H28O14)] 0 0.1712978642 0.289399745 -0.7637880847 0 2.0373622844 -2.1283011067 0.8772747614 0 2.2778525032 0.6984333853 1.7185454792 0 -1.5398867464 -2.8036158753 -1.6023203528 0 -2.0519112546 -3.5833096534 -1.8490572078 0 -0.866564506 3.5671908983 0.0994885723 0 -1.473966392 3.1967763152 -0.5766949726 0 -1.3977695575 -2.8666885172 -0.6236210378 0 0.0225645211 3.4014174787 -0.2651625715 0 1.4733265803 -2.1742774651 1.6760525717 0 1.4844416225 -1.2612028134 2.0288124089 0 1.5979750847 0.5283931424 2.4169599556 0 2.0313111824 0.7237311292 3.2573261287 0 3.385838703 0.815663943 0.3740864706 0 2.9055376023 1.4558471449 -0.1856250915 0 3.2808683039 -0.0518721198 -0.065153523 0 -2.5574197249 -0.2177277483 -1.1006452672 0 -2.3379037759 -1.1191721326 -1.4116943444 0 -2.7042451125 -0.299740472 -0.1328622756 0 0.9501616693 -1.7671862346 -2.4327516636 0 0.7034444887 -0.9542790954 -1.9413206316 0 0.1821996507 -2.3453587423 -2.2607040573 0 -2.5572298795 -0.344255318 1.6381647911 0 -3.3174206101 -0.3148535928 2.2313807118 0 -1.9824894264 0.4288604816 1.8757145676 0 -2.5090293008 2.4514325562 -1.8631816926 0 -2.5719095772 1.496063441 -1.6597981163 0 -3.4179433112 2.7748663936 -1.8428844721 0 -0.9144151665 1.725145818 2.1976220663 0 -0.0097841821 1.3511965658 2.23883989 0 -0.9007769919 2.3668136742 1.4530528904 0 -1.1566514106 -2.7205162565 1.0797780491 0 -0.2103293607 -2.5247833527 1.2695571188 0 -1.6402196456 -1.9093713361 1.3347221628 0 3.0200521367 -1.817795312 -0.631896246 0 2.3511321686 -1.9354276061 -1.3453738231 0 3.7646491493 -2.3884049659 -0.857997521 0 1.6029989952 2.5740729896 -0.9816425271 0 1.0381757238 1.7681545658 -1.0296703512 0 -0.8042132243 0.2162536593 -0.8542409311 0 1.7901749777 2.8166846998 -1.8970370768 0 0.3752644478 -0.0415433032 0.1219023355 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1713,.2894,-.7638;2.0374,-2.1283,.8773;2.2779,.6984,1.7185;-1.5399,-2.8036,-1.6023;-2.0519,-3.5833,-1.8491;-.8666,3.5672,.0995;-1.474,3.1968,-.5767;-1.3978,-2.8667,-.6236;.0226,3.4014,-.2652;1.4733,-2.1743,1.6761;1.4844,-1.2612,2.0288;1.598,.5284,2.417;2.0313,.7237,3.2573;3.3858,.8157,.3741;2.9055,1.4558,-.1856;3.2809,-.0519,-.0652;-2.5574,-.2177,-1.1006;-2.3379,-1.1192,-1.4117;-2.7042,-.2997,-.1329;.9502,-1.7672,-2.4328;.7034,-.9543,-1.9413;.1822,-2.3454,-2.2607;-2.5572,-.3443,1.6382;-3.3174,-.3149,2.2314;-1.9825,.4289,1.8757;-2.509,2.4514,-1.8632;-2.5719,1.4961,-1.6598;-3.4179,2.7749,-1.8429;-.9144,1.7251,2.1976;-.0098,1.3512,2.2388;-.9008,2.3668,1.4531;-1.1567,-2.7205,1.0798;-.2103,-2.5248,1.2696;-1.6402,-1.9094,1.3347;3.0201,-1.8178,-.6319;2.3511,-1.9354,-1.3454;3.7646,-2.3884,-.858;1.603,2.5741,-.9816;1.0382,1.7682,-1.0297;-.8042,.2163,-.8542;1.7902,2.8167,-1.897;.3753,-.0415,.1219; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF59/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 14H2O CONF59 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 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 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 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 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 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 882 A 798 A 798 1120 882 70 70 1309.6503071258 42 42 42 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) -0.0468597796 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.467068 0.000000 3.281290 2.959054 0.000000 3.632910 4.404674 6.153668 0.000000 4.595470 5.125631 7.057476 0.964868 0.000000 3.544901 6.440215 4.553951 6.628476 7.505434 0.000000 3.345854 6.542164 5.058260 6.087771 6.922607 0.981513 0.000000 3.527395 3.820737 5.630811 0.990973 1.563055 6.496143 6.064125 0.000000 3.155218 5.995195 4.040736 6.536948 7.456446 0.975193 1.542250 6.437002 0.000000 3.703756 0.978926 2.983544 4.497027 5.180644 6.397273 6.527605 3.743144 6.079589 0.000000 3.453597 1.543898 2.136806 4.970988 5.738976 5.706392 5.951002 4.233217 5.398095 0.978912 0.000000 3.494236 3.101889 0.989409 6.091229 6.958928 4.547408 5.051640 5.454008 4.234379 2.805158 1.834721 0.000000 4.451702 3.714669 1.558611 6.986544 7.829333 5.143431 5.753489 6.301703 4.859320 3.348168 2.397556 0.965480 0.000000 3.450360 3.276968 1.746123 6.424028 7.339105 5.072400 5.494669 6.118664 4.290265 3.780551 3.266007 2.729892 3.186890 0.000000 3.028356 3.837917 2.143252 6.317582 7.261984 4.332184 4.729041 6.115113 3.478952 4.323757 3.782275 3.056688 3.626869 0.976627 0.000000 3.205306 2.597313 2.179583 5.759744 6.640173 5.506898 5.781336 5.488600 4.752027 3.286885 3.012362 3.054460 3.633431 0.978044 1.558398 0.000000 2.795809 5.354856 5.671600 2.823804 3.484652 4.315660 3.620391 2.930757 4.522451 5.271153 5.217182 5.495230 6.398024 6.210077 5.786365 5.931725 0.000000 2.949568 5.039908 5.865773 1.873638 2.518939 5.139116 4.480070 2.135117 5.227052 5.017261 5.144666 5.732731 6.654779 6.300304 5.968890 5.875619 0.978540 0.000000 3.002316 5.181395 5.407898 3.128007 3.762006 4.287682 3.733122 2.921805 4.599083 4.923227 4.810649 5.069171 5.913236 6.212105 5.878310 5.990626 0.982287 1.562397 0.000000 2.760727 3.502668 5.007525 2.822081 3.556887 6.178051 5.827715 3.161430 5.680963 4.161934 4.521839 5.404540 6.304803 4.525702 4.388738 3.738986 4.059366 3.503406 4.560436 0.000000 1.793460 3.331988 4.313333 2.927030 3.809501 5.203222 4.882067 3.131891 4.716481 3.894420 4.057846 4.689681 5.621821 3.960940 3.706803 3.313224 3.447097 3.091520 3.912964 0.981423 0.000000 3.030318 3.651801 5.430549 1.899750 2.587127 6.452027 6.024453 2.334123 6.085483 4.146605 4.612069 5.669516 6.579300 5.215121 5.115827 4.436470 3.657604 2.928357 4.128417 0.976550 1.519475 0.000000 3.689954 4.987189 4.946886 4.193350 4.786182 4.530484 4.314854 3.580879 4.930320 4.426715 4.162752 4.316685 4.981665 6.185739 6.033938 6.088528 2.741731 3.154400 1.777676 5.558677 4.880250 5.168178 0.000000 4.637598 5.813424 5.709364 4.904164 5.379061 5.061811 4.859543 4.283451 5.585598 5.168859 4.898417 4.990653 5.544380 7.047077 6.906700 6.991469 3.418981 3.857250 2.442510 6.486575 5.829893 6.045587 0.964707 0.000000 3.409578 4.867768 4.271754 4.768808 5.475057 3.774836 3.732863 4.177226 4.176086 4.331150 3.859969 3.622510 4.255161 5.587795 5.403391 5.630365 3.099571 3.650997 2.255254 5.655612 4.867964 5.430666 0.992202 1.568965 0.000000 3.614859 7.010973 6.230250 5.350030 6.052047 2.791896 1.811613 5.572595 3.140876 7.055674 6.699186 6.235798 7.058275 6.513876 5.755252 6.559143 2.776368 3.603102 3.255928 5.485176 4.682410 5.514521 4.480806 5.007123 4.283385 0.000000 3.127948 6.388908 5.964026 4.422173 5.109427 3.208249 2.295869 4.635286 3.508088 6.400253 6.136966 5.911369 6.779694 6.332013 5.672498 6.260512 1.802760 2.637380 2.360923 4.863254 4.100168 4.764738 3.776711 4.356200 3.739811 0.978800 0.000000 4.497182 7.823086 7.031177 5.891047 6.503267 3.303048 2.358027 6.115133 3.836518 7.797529 7.437289 6.953586 7.740393 7.419224 6.668788 7.484975 3.201100 4.063982 3.589812 6.329181 5.558962 6.273142 4.752626 5.114305 4.625176 0.964959 1.544225 0.000000 3.465558 5.030443 3.387363 5.944784 6.771204 2.792415 3.189926 5.410914 3.122999 4.602048 3.834226 2.791493 3.286808 4.758637 4.510480 5.087077 4.165668 4.810783 3.568587 6.092076 5.189184 6.135816 2.700788 3.152328 1.710194 4.422716 4.204695 4.867778 0.000000 3.189981 4.260466 2.435177 5.861586 6.725365 3.197112 3.671135 5.283062 3.236430 3.865917 3.016861 1.814834 2.365819 3.910800 3.793163 4.255042 4.483763 4.984903 3.951036 5.698208 4.826764 5.826429 3.118469 3.703544 2.207743 4.927812 4.667424 5.504803 0.979742 0.000000 3.221704 5.400948 3.599676 6.039628 6.901667 1.809478 2.266553 5.652355 2.207992 5.129094 4.379871 3.248487 3.814743 4.684582 4.243013 5.063709 3.993206 4.735420 3.588612 5.967864 5.012480 6.096671 3.182452 3.692871 2.259294 3.686604 3.638782 4.167234 0.983009 1.562948 0.000000 3.771177 3.254758 4.888053 2.710614 3.181820 6.370273 6.152962 1.726578 6.377891 2.751491 3.163168 4.464464 5.173747 5.799723 5.961932 5.303217 3.602825 3.188588 3.118605 4.205397 3.963154 3.618299 2.814255 3.432539 3.351730 6.102376 5.223770 6.622283 4.590443 4.386066 5.107419 0.000000 3.492815 2.315859 4.096555 3.176972 3.773282 6.237937 6.143425 2.260760 6.126129 1.767142 2.246186 3.729395 4.419166 4.989277 5.260380 4.481652 4.055761 3.700193 3.624529 3.953199 3.689336 3.556546 3.224673 3.932291 3.497426 6.313541 5.506850 6.932703 4.406693 4.000368 4.943492 0.984811 0.000000 3.538352 3.712384 4.722209 3.071801 3.620499 5.667193 5.454714 2.193250 5.790420 3.143382 3.265791 4.195216 4.910170 5.797405 5.856625 5.443075 3.103857 2.941765 2.424225 4.574292 4.139737 4.054428 1.839177 2.481831 2.424283 5.477046 4.629491 5.932922 3.805404 3.755936 4.341260 0.978157 1.558064 0.000000 3.545852 1.827482 3.522335 4.765145 5.506663 6.681227 6.733883 4.540638 6.029893 2.801083 3.122061 4.101515 4.750054 2.842694 3.305905 1.872887 5.821352 5.459290 5.943156 2.744101 2.797664 3.314324 6.199240 7.114826 6.030008 7.093174 6.580903 8.000426 6.003219 5.240567 6.101710 4.603215 3.814541 5.059062 0.000000 3.168561 2.252958 4.041064 3.994972 4.728214 6.536055 6.446841 3.929687 5.922077 3.155410 3.548361 4.559914 5.325247 3.405241 3.626724 2.459909 5.206176 4.760014 5.450000 1.781408 2.008153 2.389590 5.960315 6.895790 5.894535 6.567636 6.009187 7.464357 6.051150 5.405776 6.075803 4.336159 3.707599 4.807752 0.985059 0.000000 4.482375 2.462183 4.286923 5.372571 6.020164 7.604870 7.662668 5.189822 6.919299 3.423072 3.847545 4.891578 5.442953 3.453634 3.996052 2.514365 6.688742 6.257690 6.836295 3.284373 3.549828 3.847516 7.097572 7.999974 6.959868 7.987081 7.475557 8.900506 6.939146 6.149908 7.051189 5.299478 4.510603 5.852358 0.964957 1.562291 0.000000 2.704988 5.075093 3.356258 6.259593 7.212776 2.872955 3.165353 6.223719 1.922398 5.443068 4.877113 3.966778 4.645005 2.847546 1.892268 3.248197 5.011726 5.418092 5.247055 4.623683 3.765561 5.277829 5.717301 6.548278 5.061833 4.207247 4.364844 5.098227 4.143160 3.803683 3.498513 6.316471 5.861262 5.998774 4.628052 4.585586 5.414260 0.000000 1.734614 4.451649 3.199030 5.279718 6.233635 2.852993 2.925236 5.251712 2.069658 4.801361 4.327872 3.705353 4.522773 2.896428 2.072918 3.045071 4.108171 4.458757 4.368772 3.804605 2.890466 4.378257 4.950410 5.826199 4.399930 3.707327 3.674753 4.640235 3.772251 3.457634 3.206532 5.423579 5.027378 5.127217 4.116442 3.942086 4.973944 0.985310 0.000000 0.982422 4.070582 4.043619 3.196944 4.121055 3.484576 3.067428 3.148020 3.343029 4.159833 3.966461 4.070466 5.020231 4.407337 3.968109 4.169226 1.822852 2.108631 2.096845 3.082785 2.196570 3.084316 3.098278 4.014891 2.980972 2.986701 2.326282 3.788865 3.406284 3.389154 3.155604 3.534015 3.518025 3.163661 4.337257 3.850604 5.259160 3.371975 2.415278 0.000000 3.208144 5.675455 4.218679 6.539415 7.464841 3.406999 3.541524 6.639677 2.475757 6.146305 5.668768 4.887104 5.568309 3.421729 2.454556 3.715721 5.361294 5.724296 5.746671 4.690894 3.924680 5.418905 6.433438 7.275843 5.845370 4.314825 4.563782 5.208568 5.027176 4.742677 4.320499 6.943040 6.523850 6.674390 4.958990 4.816801 5.663136 0.965320 1.554749 3.818444 0.000000 0.967250 2.772673 2.591655 3.777538 4.724402 3.816491 3.793996 3.417733 3.482556 2.858265 2.520744 2.662168 3.627536 3.140376 2.956186 2.911637 3.182185 3.297648 3.100798 3.136018 2.279842 3.319887 3.315148 4.261516 2.975927 4.298213 3.771542 5.116735 3.015473 2.563086 3.033221 3.231283 2.797591 3.003646 3.273864 3.105439 4.237439 3.092991 2.245123 1.552573 3.774593 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1412,-.1583,-.8103;-2.9922,-.1586,.6738;-1.1604,-2.4293,1.1684;-.8742,3.325,-.9936;-1.0726,4.267,-1.0589;3.1759,-1.8445,-.0936;3.3658,-1.0257,-.6005;-1.0774,3.0655,-.0591;2.4678,-2.2795,-.6038;-2.6873,.1029,1.5665;-2.0549,-.6007,1.8181;-.8598,-1.9811,1.9977;-1.0672,-2.5924,2.7156;-1.7536,-3.0078,-.3686;-.9258,-2.9915,-.8864;-2.2833,-2.2515,-.6912;1.6673,2.1714,-.5652;.8825,2.6966,-.8215;1.6494,2.1297,.4161;-1.7815,1.0437,-2.3852;-1.0532,.5605,-1.9387;-1.6838,1.941,-2.0125;1.4077,1.69,2.1215;1.9145,2.0802,2.8437;1.5589,.7104,2.1664;3.615,.4752,-1.5839;2.9534,1.1287,-1.2784;4.472,.888,-1.4217;1.7454,-.9895,2.147;.8509,-1.3776,2.0507;2.2466,-1.2824,1.3537;-1.2414,2.4437,1.5433;-1.7607,1.6071,1.5275;-.3373,2.1769,1.8045;-3.3492,-.7469,-1.0192;-2.9316,-.0496,-1.5758;-4.26,-.8332,-1.3262;.8274,-2.6754,-1.5246;.634,-1.7197,-1.3831;.7633,.5946,-.7042;.9308,-2.7825,-2.4784;-.2929,-.2592,.0481; 0.3382393 0.3074458 0.2532438 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= 798 RedAO= T EigKep= 7.04D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 875 875 875 875 875 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75486855854 -1070.78111519997 -0.026246641431 -1070.78122061236 -0.000105412390 -1070.78123909382 -0.000018481462 -1070.78124894722 -0.000009853398 -1070.78124903132 -0.000000084097 -1070.78124904384 -0.000000012523 -1070.78124904450 -0.000000000662 -1070.78124904 8 1.066990101733e+03 -5.149655970615e+03 1.702268070139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.91245 1.92293 1.92689 1.95044 1.97309 2.00247 2.01757 2.02994 2.05507 2.06832 2.09649 2.10152 2.12794 2.16064 2.16586 2.17623 2.19376 2.20381 2.21675 2.22185 2.23745 2.24564 2.25628 2.27077 2.30020 2.30380 2.30846 2.32356 2.35225 2.37364 2.40344 2.41800 2.72087 2.72585 2.73506 2.75230 2.76046 2.76363 2.76811 2.77670 2.78685 2.79472 2.79590 2.81248 2.82354 2.83150 2.84727 2.85961 2.86183 2.88188 2.88676 2.90356 2.91270 2.92212 2.92927 2.96185 2.97373 3.00330 3.06454 3.08621 3.10408 3.14641 3.15183 3.16251 3.17165 3.18373 3.18495 3.19646 3.19808 3.20109 3.21647 3.22163 3.24354 3.24955 3.26377 3.27054 3.27441 3.29401 3.31128 3.31423 3.32368 3.33473 3.33823 3.35031 3.36203 3.36610 3.37513 3.38267 3.38655 3.39684 3.40098 3.40431 3.40909 3.41518 3.42074 3.43261 3.44030 3.44370 3.45017 3.45847 3.46687 3.47439 3.48112 3.48714 3.49424 3.49655 3.50335 3.50549 3.51269 3.52298 3.52765 3.52942 3.53283 3.54180 3.54820 3.55735 3.57589 3.58495 3.58584 3.60037 3.60309 3.61484 3.62810 3.63337 3.64554 3.65513 3.66373 3.68347 3.69499 3.74549 3.79024 3.80948 3.81740 3.82574 3.82968 3.84802 3.89019 3.92507 3.93004 3.95791 3.96996 3.98208 4.00104 4.02057 4.02930 4.03422 4.03990 4.05236 4.06703 4.08019 4.10202 4.11867 4.12990 4.13968 4.14921 4.16167 4.17932 4.18316 4.18708 4.19841 4.20210 4.21182 4.22243 4.22867 4.23515 4.24427 4.25175 4.26695 4.28196 4.29439 4.30650 4.31346 4.33618 4.34689 4.35982 4.36450 4.37031 4.37828 4.38812 4.39937 4.41189 4.41895 4.43153 4.44214 4.44548 4.49966 4.64030 4.64650 4.65192 4.65747 4.66248 4.67541 4.72029 4.72443 4.73906 4.75211 4.76545 4.77729 4.79431 4.82068 4.84738 4.86131 4.86670 4.87435 4.88407 4.88942 4.89473 4.90713 4.91075 4.91574 4.91808 4.92604 4.94588 4.97502 5.02718 5.05256 5.05770 5.06566 5.07194 5.08353 5.09912 5.10006 5.11259 5.13684 5.15364 5.16066 5.16978 5.17555 5.18934 5.19181 5.19731 5.20903 5.21777 5.21881 5.24433 5.24898 5.25728 5.26502 5.27042 5.27494 5.28180 5.28622 5.28958 5.30763 5.31165 5.32077 5.33242 5.33682 5.33783 5.34430 5.34886 5.35458 5.36277 5.36769 5.37827 5.38296 5.39217 5.39510 5.40181 5.41094 5.41606 5.41733 5.42215 5.42623 5.43476 5.43658 5.44479 5.44668 5.45109 5.46077 5.46696 5.47679 5.48184 5.49409 5.49775 5.49979 5.50540 5.52060 5.53453 5.54430 5.56192 5.56470 5.57174 5.57469 5.57991 5.58394 5.58663 5.58969 5.59167 5.59559 5.60124 5.60469 5.61029 5.61441 5.61904 5.62363 5.63225 5.63969 5.65313 5.65892 5.67758 5.69064 5.70069 5.71091 5.71854 5.72589 5.72942 5.74297 5.75025 5.75328 5.76488 5.77795 5.79613 5.80692 5.82027 5.85768 5.87693 5.88592 5.90605 5.91706 5.93474 5.94618 5.95045 5.96698 5.98974 5.99853 6.94407 6.95268 6.96393 6.96721 6.97005 6.98555 6.99185 6.99805 7.00019 7.00430 7.01066 7.01982 7.02337 7.03487 7.04207 7.04976 7.05466 7.05815 7.07429 7.08507 7.09471 7.09904 7.11312 7.11865 7.13778 7.14789 7.16111 7.18880 14.35716 14.36710 14.36900 14.37958 14.38071 14.38822 14.38923 14.39073 14.39701 14.39844 14.40061 14.40140 14.40584 14.40808 14.41058 14.41607 14.41800 14.42156 14.42343 14.42895 14.43526 14.43709 14.44001 14.44395 14.44895 14.45667 14.46186 14.46575 14.47244 14.47624 14.48117 14.48397 14.48649 14.48876 14.50262 14.51004 14.51253 14.52821 14.53579 14.54065 14.55026 14.59342 14.66096 14.66400 14.67528 14.68066 14.68622 14.68991 14.69300 14.69721 14.70447 14.70948 14.71912 14.73976 14.74739 14.75885 15.05980 15.06215 15.06467 15.06687 15.06822 15.07210 15.07311 15.07463 15.07655 15.08734 15.08807 15.08834 15.10487 15.10944 50.01029 50.01898 50.02446 50.03073 50.03772 50.04360 50.04943 50.06003 50.06301 50.08285 50.10083 50.11163 50.12001 50.12614 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 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 H H -0.658371 0.431343 0.482408 -0.766221 0.306780 -0.837876 0.453982 0.473085 0.389155 -0.864495 0.436116 -0.793898 0.300954 -0.794156 0.399267 0.400134 -0.842398 0.396764 0.421413 -0.891075 0.460346 0.381585 -0.815421 0.306674 0.509926 -0.770095 0.459656 0.297002 -0.911280 0.446208 0.458886 -0.903926 0.470818 0.432138 -0.735450 0.435161 0.308563 -0.853921 0.552085 0.443055 0.281775 0.303305 -0.00000 -0.7424 3.0695 -0.9785 3.3061 -98.6042 -93.5890 -99.4107 16.6971 6.5649 1.5174 -1.4029 3.6123 -2.2094 16.6971 6.5649 1.5174 -30.5310 95.7043 27.4848 -3.8637 51.2264 -42.1206 17.0593 -37.1353 -10.3134 41.6263 -2111.2969 -2011.2446 -1389.1486 307.9175 146.3290 -76.9499 -129.0841 -0.8676 84.4957 -881.0738 -709.9877 -476.9317 22.2849 16.1217 114.8374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.781249 RMSD=6.402e-09 Dipole=-0.5726923,-0.9969896,-0.6082362 Quadrupole=14.3130926,-12.133305,-2.1797875,1.1528028,-0.987891,1.9946682 PG=C01 [X(H28O14)] 0 0.1712978642 0.289399745 -0.7637880847 0 2.0373622844 -2.1283011067 0.8772747614 0 2.2778525032 0.6984333853 1.7185454792 0 -1.5398867464 -2.8036158753 -1.6023203528 0 -2.0519112546 -3.5833096534 -1.8490572078 0 -0.866564506 3.5671908983 0.0994885723 0 -1.473966392 3.1967763152 -0.5766949726 0 -1.3977695575 -2.8666885172 -0.6236210378 0 0.0225645211 3.4014174787 -0.2651625715 0 1.4733265803 -2.1742774651 1.6760525717 0 1.4844416225 -1.2612028134 2.0288124089 0 1.5979750847 0.5283931424 2.4169599556 0 2.0313111824 0.7237311292 3.2573261287 0 3.385838703 0.815663943 0.3740864706 0 2.9055376023 1.4558471449 -0.1856250915 0 3.2808683039 -0.0518721198 -0.065153523 0 -2.5574197249 -0.2177277483 -1.1006452672 0 -2.3379037759 -1.1191721326 -1.4116943444 0 -2.7042451125 -0.299740472 -0.1328622756 0 0.9501616693 -1.7671862346 -2.4327516636 0 0.7034444887 -0.9542790954 -1.9413206316 0 0.1821996507 -2.3453587423 -2.2607040573 0 -2.5572298795 -0.344255318 1.6381647911 0 -3.3174206101 -0.3148535928 2.2313807118 0 -1.9824894264 0.4288604816 1.8757145676 0 -2.5090293008 2.4514325562 -1.8631816926 0 -2.5719095772 1.496063441 -1.6597981163 0 -3.4179433112 2.7748663936 -1.8428844721 0 -0.9144151665 1.725145818 2.1976220663 0 -0.0097841821 1.3511965658 2.23883989 0 -0.9007769919 2.3668136742 1.4530528904 0 -1.1566514106 -2.7205162565 1.0797780491 0 -0.2103293607 -2.5247833527 1.2695571188 0 -1.6402196456 -1.9093713361 1.3347221628 0 3.0200521367 -1.817795312 -0.631896246 0 2.3511321686 -1.9354276061 -1.3453738231 0 3.7646491493 -2.3884049659 -0.857997521 0 1.6029989952 2.5740729896 -0.9816425271 0 1.0381757238 1.7681545658 -1.0296703512 0 -0.8042132243 0.2162536593 -0.8542409311 0 1.7901749777 2.8166846998 -1.8970370768 0 0.3752644478 -0.0415433032 0.1219023355