Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF233 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:2.942,-.3646,-.5476;-.8196,.363,-.0173;.3145,-2.6313,-1.1258;-4.2329,-1.4469,-.8461;-3.518,-1.7208,-.2241;2.9546,2.4171,-.3114;3.0275,1.4579,-.4819;-4.2919,-2.1655,-1.4827;2.7647,2.4657,.6469;-.8705,.2798,.9649;-.9395,1.1935,1.2874;-.0994,-3.2758,-.4926;-.1798,-4.1065,-.9713;2.1463,2.3521,2.3849;2.0783,1.3888,2.4134;1.2407,2.6463,2.1685;.484,3.0224,-1.1443;.5069,3.8156,-1.6888;1.4271,2.8231,-.9111;1.5963,-.5828,1.7284;.7107,-.2541,1.4544;1.4511,-1.5346,1.9218;.9777,-3.2453,2.0244;.6559,-3.3318,1.102;.1684,-3.1846,2.5425;-.4006,3.0435,1.4654;-.8628,3.8436,1.7338;-.156,3.1745,.5254;-3.3618,.7091,-2.2191;-3.6754,1.4666,-1.7152;-3.6898,-.0764,-1.7194;.986,-1.5,-2.1456;1.7544,-1.1606,-1.6449;.3416,-.7656,-2.1009;-.7298,.607,-1.716;-1.6846,.6938,-1.9556;-.3487,1.5065,-1.681;-2.2671,-2.1399,.8735;-1.5815,-2.5976,.3507;2.4714,-.4892,.3193;-1.8762,-1.2656,1.0499;3.7906,-.8077,-.4469; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520758/Gau-1777546.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520758/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF233/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 CONF233 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 5 6 6 6 9 10 10 10 11 12 12 12 14 14 16 17 17 17 17 20 20 20 22 23 23 26 26 29 29 29 32 32 34 35 35 38 38 7 33 40 42 10 35 12 32 5 8 31 38 7 9 19 14 11 21 41 26 13 24 39 15 16 26 18 19 28 37 21 22 40 23 24 25 27 28 30 31 36 33 34 35 36 37 39 41 1.8257 1.8023 0.9942 0.9625 0.987 1.7185 0.9938 1.6646 0.9864 0.9618 1.7135 1.7161 0.977 0.9781 1.6904 1.8483 0.9714 1.7392 1.8458 1.9351 0.9621 1.7653 1.8352 0.9661 0.9765 1.8292 0.9624 0.9918 1.7946 1.8109 0.9836 0.982 1.6614 1.778 0.9807 0.9629 0.9622 0.9801 0.9622 0.987 1.6978 0.9779 0.978 1.7833 0.9883 0.9775 0.9761 0.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 7 7 7 33 33 40 5 5 8 7 7 9 2 2 2 11 11 21 10 3 3 3 13 13 24 9 9 15 18 18 18 19 19 28 21 21 22 22 22 24 11 11 11 16 16 27 30 30 31 3 3 33 2 2 2 34 34 36 17 5 5 39 10 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 41 33 40 42 40 42 42 8 31 31 9 19 19 11 21 41 21 41 41 26 13 24 39 24 39 39 15 16 16 19 28 37 28 37 37 22 40 40 24 25 25 16 27 28 27 28 28 31 36 36 33 34 34 34 36 37 36 37 37 35 39 41 41 38 119.5814 96.6541 114.4842 99.4133 116.1926 105.5659 104.7347 108.2825 106.2428 103.5484 103.9652 99.2232 104.7633 105.0168 98.3105 105.0608 137.1825 103.0215 155.5035 106.1285 114.7013 112.9157 117.2476 118.701 86.6845 96.4653 94.7843 103.9791 106.0244 117.7169 122.2219 97.8981 109.796 100.5257 104.2197 102.6616 107.4298 96.7766 101.1941 103.6466 94.4526 133.3848 96.2595 120.2901 100.0041 106.0346 104.662 104.3464 104.0361 103.8387 102.5076 103.5107 97.7877 101.6336 96.6411 126.5676 118.8022 107.7257 163.7704 106.4942 100.9028 103.6517 164.165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 12 4 1 6 14 6 10 20 12 17 4 1 32 29 12 1 10 12 4 1 6 14 6 10 20 12 17 4 1 32 29 12 1 2 3 5 7 9 16 19 21 22 24 28 31 33 34 36 39 40 2 3 5 7 9 16 19 21 22 24 28 31 33 34 36 39 40 35 32 38 6 14 26 17 20 23 23 26 29 32 35 35 38 20 35 32 38 6 14 26 17 20 23 23 26 29 32 35 35 38 20 1 2 17 2 2 3 3 3 3 1 2 1 2 6 27 2 3 1 2 17 2 2 3 3 3 3 1 2 1 2 6 27 2 3 -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 -2 180.6416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.648 178.456 171.9262 169.5607 171.2953 177.5256 178.7689 170.4426 179.0619 169.6732 179.0738 169.3631 173.2394 179.3206 173.48 179.972 183.3098 179.5988 178.7182 172.8867 178.665 186.1622 172.6921 181.0923 184.514 170.758 170.4049 179.9243 179.7294 188.0764 172.8868 186.8219 185.1808 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 33 33 40 40 42 42 7 7 33 33 42 42 7 7 40 40 42 42 5 5 8 8 8 8 31 31 7 7 19 19 7 7 7 9 9 9 2 2 11 11 41 41 11 11 11 21 21 21 41 41 41 3 3 13 13 39 39 13 13 24 24 39 39 2 21 41 2 11 21 10 10 10 3 3 13 13 24 24 9 9 9 15 15 15 18 18 18 19 19 19 37 37 37 18 19 28 21 21 40 40 30 30 30 31 31 31 3 3 3 33 33 33 2 34 36 5 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 6 6 6 6 6 6 20 20 20 20 20 20 32 32 32 32 32 32 29 29 29 29 38 38 38 38 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 32 32 32 32 32 32 11 11 11 41 41 41 26 26 26 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 37 37 37 23 23 23 23 35 35 35 35 35 35 35 35 35 35 35 35 37 37 37 41 41 9 19 9 19 9 19 21 22 21 22 21 22 3 34 3 34 3 34 30 36 30 36 39 41 39 41 15 16 15 16 18 28 37 18 28 37 22 40 22 40 22 40 34 36 37 34 36 37 34 36 37 22 25 22 25 22 25 33 34 33 34 33 34 26 26 26 38 38 38 16 27 28 5 41 5 41 5 41 11 27 28 11 27 28 11 16 27 11 16 27 11 16 27 35 35 35 24 25 24 25 2 34 37 2 34 37 2 36 37 2 36 37 17 17 17 10 10 119.5923 18.4631 16.9557 -84.1735 -92.1162 166.7546 72.422 -178.2636 -48.401 60.9134 -169.9358 -60.6214 -131.8378 -27.2506 -30.6856 73.9016 81.5294 -173.8834 -92.8213 16.2818 155.2777 -95.6192 36.337 144.1064 -76.8708 30.8986 -4.6347 -108.8658 100.4436 -3.7875 -133.4359 105.4431 3.082 120.8533 -0.2678 -102.6288 -103.9175 7.7245 145.6607 -102.6973 -1.653 109.989 146.5884 -83.1075 26.284 36.7621 167.0662 -83.5423 -69.9355 60.3686 169.7601 28.5754 130.5609 156.5642 -101.4502 -83.7922 18.1933 -126.3542 126.4402 5.5189 -101.6867 101.7882 -5.4174 -54.0634 56.3255 -174.35 34.3353 156.7845 -73.2752 -59.3148 160.3573 41.2781 63.21 -41.7254 -63.6092 -168.5446 177.621 72.6857 93.8099 -117.3192 -2.8385 -2.5581 146.3128 -99.2065 152.0752 -113.4812 12.9312 -95.4534 -1.0098 125.4026 15.3477 109.7913 -123.7963 -174.8751 60.1195 -42.3207 57.0561 -47.5113 -48.7147 -153.2821 61.4545 166.9822 -38.8149 -47.2253 58.3024 -147.4947 41.3767 -67.5903 141.3206 -64.3515 -173.3185 35.5924 19.8555 -82.8355 124.3536 -85.9757 24.165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1284.2186740030 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= 1.32D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 30 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00084 0.00229 0.00275 0.00291 0.00337 0.00352 0.00377 0.00421 0.00498 0.00529 0.00617 0.00632 0.00676 0.00747 0.00836 0.01018 0.01042 0.01165 0.01256 0.01310 0.01515 0.01686 0.01810 0.02050 0.02291 0.02450 0.02523 0.02624 0.02909 0.03084 0.03185 0.03387 0.03552 0.03670 0.03773 0.03941 0.03970 0.04180 0.04252 0.04427 0.04552 0.04696 0.04788 0.04895 0.04967 0.05018 0.05103 0.05299 0.05360 0.05416 0.05497 0.05558 0.05657 0.05770 0.05926 0.05939 0.05984 0.06083 0.06155 0.06237 0.06349 0.06392 0.06539 0.06559 0.06743 0.06840 0.06892 0.06928 0.06936 0.07175 0.07224 0.07317 0.07400 0.07597 0.07722 0.07931 0.07979 0.08107 0.08232 0.08368 0.08435 0.08700 0.09095 0.09696 0.09962 0.10203 0.10623 0.11339 0.12299 0.12511 0.14382 0.39909 0.42332 0.42641 0.44419 0.44987 0.45406 0.46447 0.46799 0.47917 0.48190 0.48589 0.49019 0.49353 0.49590 0.49969 0.50339 0.50761 0.50900 0.51173 0.52028 0.53864 0.54850 0.54940 0.54951 0.54983 0.55027 0.55123 0.55489 -8.01797138e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 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2.11100 1.72753 1.88668 1.73225 1.83285 1.80391 1.85359 1.69548 1.90957 1.83251 1.54832 2.22866 1.72270 2.21022 1.80823 1.86110 1.83552 1.91726 1.80648 1.85302 1.89570 1.81220 1.54131 1.78964 1.66466 2.20386 2.15818 1.87970 2.89022 1.84442 1.81542 1.80828 2.88449 3.15753 3.09507 3.11840 2.99300 2.96029 2.99898 3.07207 3.20486 2.96255 3.04595 2.91473 3.10589 2.95868 3.05283 3.17985 3.01497 3.09507 3.22798 3.11301 3.09651 2.98069 3.10652 3.28595 2.99857 3.09904 3.13296 3.06897 2.92427 3.11484 3.13336 3.20743 2.99499 3.19175 3.27888 1.94058 0.16584 0.23908 -1.53565 -1.65298 2.85547 1.31726 -3.05210 -0.76486 1.14896 -2.89868 -0.98486 -2.27638 -0.32406 -0.57610 1.37621 1.36873 -2.96214 -1.64307 0.36943 2.64935 -1.62133 0.50623 2.40516 -1.54978 0.34916 -0.12676 -1.95265 1.76084 -0.06505 -2.23801 1.86044 0.10063 2.19439 0.00965 -1.75015 -1.83307 0.12283 2.54303 -1.78426 -0.01504 1.94086 2.55163 -1.51094 0.39239 0.65600 2.87662 -1.50323 -1.20985 1.01077 2.91409 0.61838 2.55839 2.79157 -1.55160 -1.27774 0.66227 -2.16937 2.18435 0.12367 -1.80579 1.86130 -0.06817 -0.80425 1.14968 -2.92776 0.69682 2.84891 -1.21852 -1.19133 2.69253 0.61624 1.12120 -0.75765 -0.97994 -2.85879 3.10587 1.22702 1.65697 -2.19114 -0.05960 -0.01223 2.42284 -1.72881 2.69851 -2.03602 0.35663 -1.58777 -0.03912 2.35353 0.31163 1.86028 -2.03025 3.10313 0.96226 -0.82995 0.74920 -1.12905 -1.10921 -2.98747 1.12806 2.76912 -0.61631 -0.80961 0.83145 -2.55398 0.70243 -1.10038 2.34699 -1.23332 -3.03614 0.41124 0.40782 -1.19008 2.24054 -1.45488 0.47027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000750 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.982313e-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 5 6 6 6 9 10 10 10 11 12 12 12 14 14 16 17 17 17 17 20 20 20 22 23 23 26 26 29 29 29 32 32 34 35 35 38 38 7 33 40 42 10 35 12 32 5 8 31 38 7 9 19 14 11 21 41 26 13 24 39 15 16 26 18 19 28 37 21 22 40 23 24 25 27 28 30 31 36 33 34 35 36 37 39 41 1.8453 1.8194 0.9909 0.9652 0.9855 1.7704 0.9922 1.7153 0.9882 0.9651 1.7611 1.7511 0.9794 0.9813 1.739 1.8513 0.9779 1.7529 1.8238 1.8504 0.9651 1.782 1.8195 0.9747 0.9777 1.8549 0.965 0.9906 1.8152 1.8147 0.9864 0.9824 1.7257 1.8005 0.9831 0.9652 0.9648 0.9823 0.9651 0.9861 1.7667 0.9798 0.98 1.7943 0.9842 0.9799 0.9799 0.9782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 7 7 7 33 33 40 5 5 8 7 7 9 2 2 2 11 11 21 10 3 3 3 13 13 24 9 9 15 18 18 18 19 19 28 21 21 22 22 22 24 11 11 11 16 16 27 30 30 31 3 3 33 2 2 2 34 34 36 17 5 5 39 10 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 41 33 40 42 40 42 42 8 31 31 9 19 19 11 21 41 21 41 41 26 13 24 39 24 39 39 15 16 16 19 28 37 28 37 37 22 40 40 24 25 25 16 27 28 27 28 28 31 36 36 33 34 34 34 36 37 36 37 37 35 39 41 41 38 119.0471 94.8928 115.3792 96.2319 118.3476 105.9601 105.1693 109.2251 109.3229 103.3452 106.8587 99.5979 104.1776 107.0492 99.1211 103.8365 138.014 101.9771 161.2906 106.2132 112.2856 106.5659 118.3498 119.6441 93.1402 95.8666 95.0923 104.374 106.2712 120.8235 120.9483 98.9847 108.0999 99.235 105.0174 103.3668 106.2017 97.1436 109.4007 104.9964 88.7014 127.7037 98.7161 126.6194 103.6172 106.6318 105.1678 109.831 103.4995 106.1618 108.6224 103.8302 88.3213 102.5432 95.3868 126.2553 123.659 107.7039 165.5964 105.6769 104.0281 103.6076 165.2675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 4 1 6 14 6 10 20 12 17 4 1 32 29 12 1 10 12 4 1 6 14 6 10 20 12 17 4 1 32 29 12 2 3 5 7 9 16 19 21 22 24 28 31 33 34 36 39 40 2 3 5 7 9 16 19 21 22 24 28 31 33 34 36 39 35 32 38 6 14 26 17 20 23 23 26 29 32 35 35 38 20 35 32 38 6 14 26 17 20 23 23 26 29 32 35 35 38 1 2 17 2 2 3 3 3 3 1 2 1 2 6 27 2 3 1 2 17 2 2 3 3 3 3 1 2 1 2 6 27 2 -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 -2 180.9154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.3397 178.6892 171.4836 169.6241 171.8295 176.0111 183.6199 169.7442 174.5124 167.0077 177.9658 169.5139 174.9127 182.1996 172.7476 177.3258 184.947 178.3659 177.4141 170.7767 177.9902 188.277 171.8086 177.5579 179.4985 175.8379 167.5312 178.4666 179.5341 183.7791 171.6028 182.884 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 33 33 40 40 42 42 7 7 33 33 42 42 7 7 40 40 42 42 5 5 8 8 8 8 31 31 7 7 19 19 7 7 7 9 9 9 2 2 11 11 41 41 11 11 11 21 21 21 41 41 41 3 3 13 13 39 39 13 13 24 24 39 39 2 21 41 2 11 21 10 10 10 3 3 13 13 24 24 9 9 9 15 15 15 18 18 18 19 19 19 37 37 37 18 19 28 21 21 40 40 30 30 30 31 31 31 3 3 3 33 33 33 2 34 36 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 6 6 6 6 6 6 20 20 20 20 20 20 32 32 32 32 32 32 29 29 29 29 38 38 38 38 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 32 32 32 32 32 32 11 11 11 41 41 41 26 26 26 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 37 37 37 23 23 23 23 35 35 35 35 35 35 35 35 35 35 35 35 37 37 37 41 9 19 9 19 9 19 21 22 21 22 21 22 3 34 3 34 3 34 30 36 30 36 39 41 39 41 15 16 15 16 18 28 37 18 28 37 22 40 22 40 22 40 34 36 37 34 36 37 34 36 37 22 25 22 25 22 25 33 34 33 34 33 34 26 26 26 38 38 38 16 27 28 5 41 5 41 5 41 11 27 28 11 27 28 11 16 27 11 16 27 11 16 27 35 35 35 24 25 24 25 2 34 37 2 34 37 2 36 37 2 36 37 17 17 17 10 111.185 9.5074 13.6877 -87.9899 -94.7158 163.6066 75.4754 -174.8652 -43.8216 65.8377 -166.0847 -56.4253 -130.4373 -18.5747 -33.0215 78.8411 78.417 -169.7204 -94.1429 21.1433 151.8051 -92.9088 29.0043 137.8134 -88.7843 20.0248 -7.2587 -111.8735 100.893 -3.7218 -128.2105 106.594 5.7794 125.7495 0.554 -100.2606 -105.031 7.0361 145.707 -102.2259 -0.8734 111.1937 146.1934 -86.5883 22.4726 37.5901 164.8084 -86.1306 -69.3078 57.9105 166.9714 35.4311 146.5745 159.9519 -88.9047 -73.1992 37.9443 -124.2945 125.1569 7.0931 -103.4556 106.6633 -3.8854 -46.0193 65.9224 -167.6955 39.8599 163.1738 -69.8717 -68.3147 154.2428 35.2634 64.2295 -43.4354 -56.1429 -163.8079 177.9502 70.2853 94.9496 -125.5403 -3.4141 -0.6848 138.8253 -99.0486 154.6144 -116.6637 20.4061 -90.9661 -2.2442 134.8256 17.8613 106.5832 -116.347 177.7705 55.1079 -47.5778 42.933 -64.6834 -63.5587 -171.175 64.6369 158.6772 -35.3233 -46.3763 47.664 -146.3365 40.2337 -63.07 134.4757 -70.6673 -173.9709 23.5748 23.387 -68.1852 128.4027 -83.2989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0445973494 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:2.942,-.3646,-.5476;-.8196,.363,-.0173;.3145,-2.6313,-1.1258;-4.2329,-1.4469,-.8461;-3.518,-1.7208,-.2241;2.9546,2.4171,-.3114;3.0275,1.4579,-.4819;-4.2919,-2.1655,-1.4827;2.7647,2.4657,.6469;-.8705,.2798,.9649;-.9395,1.1935,1.2875;-.0994,-3.2758,-.4926;-.1798,-4.1065,-.9713;2.1463,2.3522,2.3849;2.0783,1.3888,2.4134;1.2407,2.6463,2.1685;.484,3.0224,-1.1443;.5069,3.8156,-1.6888;1.4272,2.8231,-.9111;1.5963,-.5828,1.7284;.7107,-.2541,1.4544;1.4511,-1.5346,1.9218;.9777,-3.2453,2.0244;.6559,-3.3318,1.102;.1684,-3.1845,2.5425;-.4006,3.0435,1.4654;-.8628,3.8436,1.7338;-.156,3.1745,.5254;-3.3618,.7091,-2.2191;-3.6754,1.4666,-1.7152;-3.6898,-.0763,-1.7194;.986,-1.5,-2.1456;1.7543,-1.1606,-1.6449;.3416,-.7656,-2.1009;-.7298,.607,-1.716;-1.6846,.6938,-1.9556;-.3487,1.5065,-1.681;-2.2671,-2.1399,.8735;-1.5815,-2.5975,.3507;2.4714,-.4892,.3193;-1.8762,-1.2656,1.0499;3.7906,-.8077,-.4469; 0.000000 3.867935 0.000000 3.517972 3.388346 0.000000 7.262247 3.951351 4.707410 0.000000 6.608732 3.415529 4.041000 0.986434 0.000000 2.791786 4.307039 5.754993 8.177816 7.682676 0.000000 1.825721 4.026833 4.949432 7.828448 7.281064 0.976976 0.000000 7.513104 4.538407 4.643564 0.961813 1.542972 8.653518 8.228259 0.000000 3.077185 4.208356 5.926686 8.155045 7.599839 0.978078 1.535849 8.705107 0.000000 4.151939 0.986982 3.774859 4.191274 3.524883 4.563811 4.321564 4.865754 4.253765 0.000000 4.567435 1.551234 4.693066 4.729708 4.174434 4.383771 4.351763 5.494960 3.968677 0.971377 0.000000 4.210497 3.739779 0.993754 4.533878 3.765252 6.462906 5.673263 4.448593 6.516666 3.919384 4.883552 0.000000 4.891503 4.614748 1.563425 4.849396 4.170525 7.267540 6.441185 4.575790 7.381226 4.844110 5.811065 0.962069 0.000000 4.075997 4.303958 6.365155 8.097334 7.448459 2.815561 3.129646 8.764564 1.848262 3.925873 3.474084 6.708015 7.641259 0.000000 3.548042 3.918995 5.639004 7.648330 6.924151 3.041354 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0.3474375 0.2738917 0.2096245 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= 488 488 488 488 488 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= 1.37D-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= 488 487 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 -3.03034067e-01 -1.59653056e+00 7.53917479e-02 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 -0.000675374 0.001103211 -0.002340839 -0.000027215 0.000424436 -0.001241188 0.000098353 0.000177063 -0.000682657 -0.002224290 0.001928109 0.000038137 0.001637320 -0.000843676 0.001671732 0.001268107 0.002452674 -0.001609309 0.000570265 -0.003280695 -0.000438583 -0.001052255 -0.002765370 -0.002450585 -0.000089017 0.000163327 0.002479952 -0.000818513 -0.002540297 0.001697585 0.000532578 0.002927275 0.000706539 -0.001056326 0.000055406 0.002268423 -0.000330920 -0.002653675 -0.001335266 0.002606157 0.002002829 0.000547190 -0.000254133 -0.004911376 -0.000237755 -0.002998168 0.001026872 -0.000547516 -0.001847333 -0.001035167 0.000670975 -0.000352756 0.002141331 -0.001718721 0.001027714 0.000050266 -0.000188926 0.002547744 0.002283227 0.002523349 -0.002256964 0.000409198 -0.000021697 -0.000083523 -0.000633285 -0.000153899 0.002565474 -0.000826009 0.001108998 -0.001088309 -0.000092092 -0.002723360 -0.001999383 -0.000324323 0.002659686 0.000240776 -0.002537665 0.001927593 -0.001530933 0.002185203 0.001086391 0.000365003 0.000087301 -0.003004773 -0.000126999 0.000047571 -0.002674584 -0.001432411 0.002884562 0.000949902 -0.000642115 -0.001123683 0.000839565 0.000025710 -0.001719260 -0.002382230 0.002515260 0.001057944 0.001324567 -0.001841806 0.002462309 0.000248667 0.000760273 -0.001996009 -0.001162352 0.000717386 0.000247531 -0.000085894 0.000592787 0.001916576 0.000229936 -0.002817557 -0.001328679 0.001336843 0.002827481 -0.001462602 -0.001065762 0.000049256 -0.000029271 0.001047503 0.001940040 0.003149481 0.000881227 0.002658615 -0.001080566 -0.000178863 0.004911376 0.001656339 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74277629933 -1070.74277916226 -0.000002862928 -1070.74277914083 0.000000021430 -1070.74277920714 -0.000000066314 -1070.74277920760 -0.000000000464 -1070.74277920776 -0.000000000154 -1070.74277921 6 1.067090178716e+03 -5.081831797914e+03 1.668647554399e+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) PT32721.100S Tue Nov 5 09:58:49 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.797624 0.427795 0.430973 -0.754003 0.436207 -0.761481 0.382930 0.311630 0.367174 -0.785922 0.374452 -0.778938 0.342066 -0.704961 0.330570 0.389130 -0.783079 0.347068 0.439424 -0.879479 0.402450 0.462393 -0.706623 0.396454 0.303600 -0.740780 0.358404 0.384501 -0.730058 0.300676 0.427261 -0.761921 0.389076 0.375997 -0.911390 0.497451 0.411188 -0.755203 0.388969 0.466878 0.369837 0.336908 -0.00000 -19.13136 -19.12943 -19.12791 -19.12713 -19.12333 -19.12225 -19.12149 -19.11894 -19.11726 -19.11569 -19.11527 -19.11434 -19.11298 -19.11286 -1.02994 -1.02396 -1.02010 -1.01791 -1.01613 -1.01198 -1.01133 -1.00864 -1.00550 -0.99888 -0.99711 -0.99312 -0.99093 -0.98791 -0.54964 -0.54040 -0.53804 -0.53770 -0.53419 -0.53361 -0.53061 -0.52905 -0.52825 -0.52750 -0.52397 -0.51965 -0.51906 -0.51636 -0.44164 -0.43952 -0.42854 -0.42384 -0.41804 -0.41372 -0.40123 -0.39877 -0.39442 -0.39090 -0.38295 -0.38081 -0.37598 -0.36247 -0.33190 -0.32831 -0.32731 -0.32611 -0.32548 -0.32379 -0.32300 -0.32116 -0.31945 -0.31903 -0.31782 -0.31352 -0.31347 -0.31252 -0.00068 0.02634 0.02938 0.04638 0.05751 0.06212 0.06959 0.07994 0.08273 0.09097 0.09777 0.11053 0.11440 0.11661 0.12159 0.12786 0.12960 0.13549 0.13722 0.13766 0.14490 0.15311 0.15932 0.16161 0.16627 0.16989 0.17168 0.17820 0.18587 0.18699 0.19016 0.19376 0.19735 0.20160 0.20798 0.20904 0.21285 0.21997 0.22635 0.23070 0.23095 0.23455 0.24277 0.24424 0.24916 0.25067 0.25938 0.26099 0.26224 0.26432 0.26533 0.26808 0.27407 0.27866 0.28177 0.28586 0.28701 0.28974 0.29588 0.29796 0.30065 0.30420 0.30723 0.30891 0.32476 0.32923 0.34000 0.34691 0.35092 0.36467 0.37467 0.38503 0.39967 0.41406 0.43223 0.45636 0.46207 0.46817 0.47186 0.48083 0.48922 0.50037 0.50607 0.52009 0.52543 0.52876 0.53754 0.54488 0.55418 0.56217 0.56678 0.56732 0.57389 0.57625 0.58664 0.59155 0.60627 0.60978 0.62207 0.62547 0.64236 0.64791 0.65322 0.65912 0.66284 0.67218 0.67557 0.69634 0.70519 0.70735 0.72897 0.73786 0.93870 0.94412 0.94978 0.96144 0.96739 0.97269 0.98081 0.98664 0.99052 1.00286 1.00963 1.01307 1.01750 1.02496 1.03080 1.03805 1.04294 1.04913 1.06239 1.06512 1.06926 1.07452 1.08211 1.08431 1.09023 1.09332 1.09789 1.10484 1.11053 1.11586 1.11981 1.12523 1.13021 1.13608 1.14313 1.14895 1.15475 1.16332 1.16882 1.17876 1.19764 1.20310 1.23400 1.24540 1.25108 1.26698 1.27285 1.28223 1.29136 1.29642 1.29995 1.30910 1.31856 1.32066 1.33215 1.33386 1.33891 1.34236 1.36276 1.36968 1.37122 1.37506 1.38056 1.39283 1.39541 1.41163 1.41806 1.42763 1.43569 1.44145 1.44997 1.46009 1.46645 1.48593 1.48924 1.49231 1.50865 1.52449 1.54058 1.54391 1.55093 1.56208 1.56498 1.58695 1.59285 1.59931 1.60261 1.61060 1.62406 1.64322 1.65172 1.65772 1.66405 1.66734 1.68794 1.69748 1.70867 1.71953 1.72642 1.73213 1.73600 1.74518 1.75933 1.77221 1.78304 1.79714 1.80935 1.82473 1.84100 1.86891 1.87910 1.90224 2.02743 2.03203 2.03861 2.04101 2.04660 2.05712 2.06005 2.18629 2.24093 2.24861 2.26107 2.26393 2.29538 2.30772 2.31692 2.33028 2.33688 2.34850 2.35250 2.35808 2.37596 2.38350 2.40381 2.41734 2.45414 2.46489 2.46777 2.50399 2.53241 2.56961 2.57495 2.58567 2.59076 2.59328 2.61511 2.68464 2.68812 2.69783 2.70142 2.71125 2.71477 2.73681 2.74883 2.75508 2.76235 2.77102 2.78338 2.79470 2.81264 2.82594 2.84115 2.84259 2.85698 2.88049 2.91623 2.92375 3.06371 3.06681 3.07310 3.08054 3.09230 3.09499 3.09840 3.10128 3.10641 3.11014 3.11569 3.11990 3.12564 3.12802 3.13429 3.13874 3.13997 3.15058 3.15896 3.16131 3.16666 3.17020 3.17151 3.17987 3.18914 3.19318 3.19629 3.21420 3.29845 3.30343 3.30528 3.31082 3.32102 3.32845 3.32941 3.34066 3.34888 3.35567 3.36616 3.36981 3.37996 3.40399 3.67896 3.68571 3.69444 3.70971 3.71083 3.72058 3.72733 3.73073 3.73892 3.74469 3.77052 3.77599 3.78086 3.80809 3.89994 3.90654 3.91190 3.91901 3.92167 3.92675 3.93605 3.93810 3.94762 3.95248 3.96163 3.97269 4.00229 4.01459 4.99792 5.00821 5.01417 5.02325 5.03109 5.03350 5.04335 5.04852 5.05087 5.06081 5.08537 5.09902 5.11921 5.14493 5.36975 5.38261 5.40132 5.40661 5.42702 5.43847 5.44257 5.45321 5.46411 5.48406 5.50295 5.51462 5.53271 5.57263 5.65157 5.65911 5.66386 5.66807 5.67248 5.68002 5.68612 5.70889 5.71836 5.72351 5.73963 5.74773 5.76691 5.79194 49.88088 49.88270 49.89907 49.90530 49.91661 49.92261 49.92399 49.92960 49.93526 49.95450 49.95788 49.95942 49.97173 49.99139 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 -0.773832 0.426023 0.404244 -0.748468 0.430930 -0.749098 0.374382 0.311858 0.359346 -0.799319 0.398777 -0.745798 0.342050 -0.723711 0.350668 0.382154 -0.769398 0.352621 0.423184 -0.864245 0.395789 0.466012 -0.730853 0.405170 0.313165 -0.742238 0.365953 0.379647 -0.731572 0.305617 0.420686 -0.770526 0.386706 0.390044 -0.909025 0.479363 0.422107 -0.772682 0.392242 0.440452 0.372596 0.338977 -0.00000 -4.66766116e-01 -1.22784161e+00 -6.80050776e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1864 -3.1209 -0.1729 3.3432 -116.0482 -72.0141 -104.5448 -22.8206 -2.9034 14.5117 -18.5125 25.5216 -7.0091 -22.8206 -2.9034 14.5117 -128.4326 -96.4856 -30.8874 44.5633 31.5378 72.2116 21.0993 0.8415 -20.0115 13.1954 -3759.4386 -2195.4880 -1160.9169 -261.9892 -199.0358 -263.3842 123.1250 14.6618 68.9765 -790.0283 -862.9471 -419.2959 114.6725 83.5306 -79.6158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7427792 7.657E-9 1.18E-5 -13.4368761,25.0304887,-11.5936127,-13.8689286,-5.7807857,-0.8587325 C01 [X(H28O14)] -1.0152377 0.6672734 -0.504112 0.000011198 0.000011168 -0.000007697 -0.000005872 0.000003858 -0.000005906 -0.000004324 -0.000007060 0.000012656 -0.000001292 0.000009618 -0.000004237 -0.000010196 0.000009993 -0.000002363 -0.000003630 -0.000004838 -0.000002456 0.000005868 -0.000005906 0.000001557 0.000000460 -0.000005650 0.000001417 -0.000002086 -0.000001559 -0.000002206 0.000012769 -0.000022020 0.000012565 -0.000013576 0.000009510 -0.000017107 -0.000017540 0.000000150 -0.000009795 -0.000001643 -0.000000674 0.000001854 0.000006059 -0.000012231 0.000014325 0.000003832 0.000004018 -0.000003071 -0.000013523 0.000013829 -0.000013970 -0.000011648 -0.000019110 0.000008029 -0.000001378 0.000002982 0.000001022 0.000003865 -0.000002609 -0.000000309 0.000015858 0.000006737 0.000006490 -0.000006335 -0.000005038 -0.000002463 -0.000010333 -0.000018475 0.000005771 0.000009951 0.000022932 0.000011714 -0.000013509 0.000001921 -0.000006806 -0.000013096 -0.000010798 -0.000000709 0.000003895 0.000003424 0.000007013 0.000000807 -0.000006626 0.000006409 0.000018238 -0.000000195 -0.000004538 0.000007909 -0.000005980 0.000000377 0.000001190 0.000004160 0.000000920 -0.000004637 0.000014995 -0.000007721 0.000003877 -0.000006366 0.000003384 0.000001622 0.000006162 0.000004403 -0.000003951 0.000003681 -0.000002847 0.000004701 -0.000041131 0.000021592 -0.000002234 0.000021098 -0.000011892 0.000018318 0.000030360 -0.000013329 0.000007470 -0.000036981 0.000009243 0.000018425 -0.000006149 0.000007094 -0.000011703 -0.000007576 -0.000003994 -0.000004769 0.000053458 -0.000021036 0.000000964 -0.000007081 0.000006617 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:2.9818,-.3906,-.6105;-.8097,.4286,-.0537;.1919,-2.702,-.9444;-4.1901,-1.5009,-1.0323;-3.5087,-1.7155,-.3496;2.9529,2.4022,-.3047;3.0413,1.4516,-.5231;-4.1642,-2.2376,-1.6553;2.7505,2.3961,.6555;-.8396,.3318,.9266;-.8425,1.2517,1.2581;-.1797,-3.3559,-.2972;-.2944,-4.1814,-.7839;2.1182,2.1699,2.3807;2.0266,1.201,2.327;1.2214,2.5094,2.1897;.4756,3.1576,-1.1411;.5189,3.9421,-1.7013;1.4122,2.9205,-.9225;1.6188,-.5695,1.7251;.7202,-.2903,1.4295;1.5285,-1.5216,1.9499;1.2565,-3.298,2.0596;.74,-3.3941,1.2286;.6272,-3.4829,2.7676;-.408,3.037,1.4775;-.9752,3.7467,1.8021;-.193,3.2537,.5438;-3.437,.7925,-2.3427;-3.8771,1.5246,-1.8936;-3.7309,-.018,-1.864;.8356,-1.5092,-1.9956;1.658,-1.187,-1.5716;.2437,-.7282,-1.9825;-.7487,.7546,-1.7928;-1.7,.852,-2.0255;-.3699,1.654,-1.7045;-2.3216,-2.0213,.9008;-1.6215,-2.559,.4754;2.5538,-.5035,.2761;-1.8931,-1.1528,1.0384;3.8363,-.8354,-.5513; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF233 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:2.9818,-.3906,-.6105;-.8097,.4286,-.0537;.192,-2.702,-.9444;-4.1901,-1.5009,-1.0323;-3.5087,-1.7155,-.3496;2.9529,2.4022,-.3047;3.0413,1.4516,-.5231;-4.1642,-2.2376,-1.6553;2.7505,2.3961,.6555;-.8396,.3318,.9266;-.8425,1.2517,1.2581;-.1797,-3.3559,-.2972;-.2944,-4.1814,-.7839;2.1182,2.1699,2.3807;2.0266,1.201,2.327;1.2214,2.5094,2.1897;.4756,3.1576,-1.1411;.5189,3.9421,-1.7013;1.4122,2.9205,-.9225;1.6188,-.5695,1.7251;.7202,-.2903,1.4295;1.5285,-1.5216,1.9499;1.2565,-3.298,2.0596;.74,-3.3941,1.2286;.6272,-3.4829,2.7676;-.408,3.037,1.4775;-.9752,3.7467,1.8021;-.193,3.2537,.5438;-3.437,.7925,-2.3427;-3.8771,1.5246,-1.8936;-3.7309,-.018,-1.864;.8356,-1.5092,-1.9956;1.658,-1.187,-1.5716;.2437,-.7282,-1.9825;-.7487,.7546,-1.7928;-1.7,.852,-2.0255;-.3699,1.654,-1.7045;-2.3216,-2.0213,.9008;-1.6215,-2.559,.4754;2.5538,-.5035,.2761;-1.8931,-1.1528,1.0384;3.8363,-.8354,-.5513; Optimization 14H2O CONF233 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/CONF233/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 5 6 6 6 9 10 10 10 11 12 12 12 14 14 16 17 17 17 17 20 20 20 22 23 23 26 26 29 29 29 32 32 34 35 35 38 38 7 33 40 42 10 35 12 32 5 8 31 38 7 9 19 14 11 21 41 26 13 24 39 15 16 26 18 19 28 37 21 22 40 23 24 25 27 28 30 31 36 33 34 35 36 37 39 41 1.8453 1.8194 0.9909 0.9652 0.9855 1.7704 0.9922 1.7153 0.9882 0.9651 1.7611 1.7511 0.9794 0.9813 1.739 1.8513 0.9779 1.7529 1.8238 1.8504 0.9651 1.782 1.8195 0.9747 0.9777 1.8549 0.965 0.9906 1.8152 1.8147 0.9864 0.9824 1.7257 1.8005 0.9831 0.9652 0.9648 0.9823 0.9651 0.9861 1.7667 0.9798 0.98 1.7943 0.9842 0.9799 0.9799 0.9782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 7 7 7 33 33 40 5 5 8 7 7 9 2 2 2 11 11 21 10 3 3 3 13 13 24 9 9 15 18 18 18 19 19 28 21 21 22 22 22 24 11 11 11 16 16 27 30 30 31 3 3 33 2 2 2 34 34 36 17 5 5 39 10 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 37 38 38 38 41 33 40 42 40 42 42 8 31 31 9 19 19 11 21 41 21 41 41 26 13 24 39 24 39 39 15 16 16 19 28 37 28 37 37 22 40 40 24 25 25 16 27 28 27 28 28 31 36 36 33 34 34 34 36 37 36 37 37 35 39 41 41 38 119.0471 94.8928 115.3792 96.2319 118.3476 105.9601 105.1693 109.2251 109.3229 103.3452 106.8587 99.5979 104.1776 107.0492 99.1211 103.8365 138.014 101.9771 161.2906 106.2132 112.2856 106.5659 118.3498 119.6441 93.1402 95.8666 95.0923 104.374 106.2712 120.8235 120.9483 98.9847 108.0999 99.235 105.0174 103.3668 106.2017 97.1436 109.4007 104.9964 88.7014 127.7037 98.7161 126.6194 103.6172 106.6318 105.1678 109.831 103.4995 106.1618 108.6224 103.8302 88.3213 102.5432 95.3868 126.2553 123.659 107.7039 165.5964 105.6769 104.0281 103.6076 165.2675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 12 4 1 6 14 6 10 20 12 17 4 1 32 29 12 1 10 12 4 1 6 14 6 10 20 12 17 4 1 32 29 12 1 2 3 5 7 9 16 19 21 22 24 28 31 33 34 36 39 40 2 3 5 7 9 16 19 21 22 24 28 31 33 34 36 39 40 35 32 38 6 14 26 17 20 23 23 26 29 32 35 35 38 20 35 32 38 6 14 26 17 20 23 23 26 29 32 35 35 38 20 1 2 17 2 2 3 3 3 3 1 2 1 2 6 27 2 3 1 2 17 2 2 3 3 3 3 1 2 1 2 6 27 2 3 -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 -2 180.9154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3397 178.6892 171.4836 169.6241 171.8295 176.0111 183.6199 169.7442 174.5124 167.0077 177.9658 169.5139 174.9127 182.1996 172.7476 177.3258 184.947 178.3659 177.4141 170.7767 177.9902 188.277 171.8086 177.5579 179.4985 175.8379 167.5312 178.4666 179.5341 183.7791 171.6028 182.884 187.8597 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 33 33 40 40 42 42 7 7 33 33 42 42 7 7 40 40 42 42 5 5 8 8 8 8 31 31 7 7 19 19 7 7 7 9 9 9 2 2 11 11 41 41 11 11 11 21 21 21 41 41 41 3 3 13 13 39 39 13 13 24 24 39 39 2 21 41 2 11 21 10 10 10 3 3 13 13 24 24 9 9 9 15 15 15 18 18 18 19 19 19 37 37 37 18 19 28 21 21 40 40 30 30 30 31 31 31 3 3 3 33 33 33 2 34 36 5 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 6 6 6 6 6 6 20 20 20 20 20 20 32 32 32 32 32 32 29 29 29 29 38 38 38 38 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 32 32 32 32 32 32 11 11 11 41 41 41 26 26 26 38 38 38 38 38 38 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 37 37 37 23 23 23 23 35 35 35 35 35 35 35 35 35 35 35 35 37 37 37 41 41 9 19 9 19 9 19 21 22 21 22 21 22 3 34 3 34 3 34 30 36 30 36 39 41 39 41 15 16 15 16 18 28 37 18 28 37 22 40 22 40 22 40 34 36 37 34 36 37 34 36 37 22 25 22 25 22 25 33 34 33 34 33 34 26 26 26 38 38 38 16 27 28 5 41 5 41 5 41 11 27 28 11 27 28 11 16 27 11 16 27 11 16 27 35 35 35 24 25 24 25 2 34 37 2 34 37 2 36 37 2 36 37 17 17 17 10 10 111.185 9.5074 13.6877 -87.9899 -94.7158 163.6066 75.4754 -174.8652 -43.8216 65.8377 -166.0847 -56.4253 -130.4373 -18.5747 -33.0215 78.8411 78.417 -169.7204 -94.1429 21.1433 151.8051 -92.9088 29.0043 137.8134 -88.7843 20.0248 -7.2587 -111.8735 100.893 -3.7218 -128.2105 106.594 5.7794 125.7495 0.554 -100.2606 -105.031 7.0361 145.707 -102.2259 -0.8734 111.1937 146.1934 -86.5883 22.4726 37.5901 164.8084 -86.1306 -69.3078 57.9105 166.9714 35.4311 146.5745 159.9519 -88.9047 -73.1992 37.9443 -124.2945 125.1569 7.0931 -103.4556 106.6633 -3.8854 -46.0193 65.9224 -167.6955 39.8599 163.1738 -69.8717 -68.3147 154.2428 35.2634 64.2295 -43.4354 -56.1429 -163.8079 177.9502 70.2853 94.9496 -125.5403 -3.4141 -0.6848 138.8253 -99.0486 154.6144 -116.6637 20.4061 -90.9661 -2.2442 134.8256 17.8613 106.5832 -116.347 177.7705 55.1079 -47.5778 42.933 -64.6834 -63.5587 -171.175 64.6369 158.6772 -35.3233 -46.3763 47.664 -146.3365 40.2337 -63.07 134.4757 -70.6673 -173.9709 23.5748 23.387 -68.1852 128.4027 -83.2989 27.0076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00020 0.00032 0.00037 0.00039 0.00061 0.00092 0.00100 0.00136 0.00165 0.00175 0.00183 0.00189 0.00203 0.00252 0.00264 0.00273 0.00310 0.00353 0.00379 0.00405 0.00439 0.00442 0.00483 0.00485 0.00506 0.00529 0.00538 0.00596 0.00614 0.00630 0.00677 0.00704 0.00736 0.00739 0.00797 0.00816 0.00839 0.00873 0.00921 0.00937 0.00992 0.01010 0.01064 0.01074 0.01103 0.01120 0.01159 0.01195 0.01206 0.01228 0.01261 0.01265 0.01299 0.01306 0.01349 0.01353 0.01376 0.01398 0.01453 0.01483 0.01503 0.01546 0.01614 0.01644 0.01697 0.01753 0.01765 0.01848 0.01852 0.01892 0.01907 0.01989 0.02037 0.02122 0.02195 0.02436 0.03496 0.03978 0.04184 0.04282 0.04352 0.04643 0.04644 0.04765 0.05013 0.05136 0.05568 0.06210 0.06630 0.06786 0.07264 0.34054 0.36257 0.36992 0.38649 0.39695 0.41115 0.41710 0.42061 0.43214 0.43316 0.43747 0.44228 0.44598 0.45337 0.45559 0.45795 0.45975 0.46520 0.46882 0.47041 0.48198 0.52608 0.52677 0.52697 0.52724 0.52731 0.52736 0.52819 Angle between quadratic step and forces= 72.56 degrees. 1 2 3 0.00183452 0.00000440 0.00000000 0.00000357 0.00000087 0.00000087 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 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 3.48703 3.43816 1.87257 1.82402 1.86229 3.34565 1.87506 3.24144 1.86740 1.82380 3.32802 3.30901 1.85070 1.85445 3.28617 3.49847 1.84794 3.31258 3.44649 3.49681 1.82377 3.36754 3.43838 1.84186 1.84759 3.50526 1.82362 1.87202 3.43026 3.42921 1.86397 1.85656 3.26119 3.40240 1.85771 1.82388 1.82317 1.85632 1.82368 1.86354 3.33865 1.85163 1.85196 3.39074 1.85994 1.85183 1.85183 1.84852 2.07776 1.65619 2.01375 1.67956 2.06555 1.84935 1.83555 1.90634 1.90805 1.80371 1.86504 1.73831 1.81824 1.86836 1.72999 1.81229 2.40880 1.77984 2.81505 1.85377 1.95975 1.85993 2.06559 2.08818 1.62560 1.67319 1.65967 1.82167 1.85478 2.10877 2.11095 1.72761 1.88670 1.73198 1.83290 1.80409 1.85357 1.69548 1.90940 1.83253 1.54813 2.22885 1.72292 2.20993 1.80846 1.86108 1.83552 1.91691 1.80641 1.85287 1.89582 1.81218 1.54150 1.78972 1.66481 2.20357 2.15826 1.87979 2.89020 1.84441 1.81563 1.80829 2.88446 3.15757 3.09516 3.11871 2.99295 2.96050 2.99899 3.07197 3.20477 2.96259 3.04582 2.91483 3.10609 2.95858 3.05280 3.17998 3.01502 3.09492 3.22793 3.11307 3.09646 2.98062 3.10652 3.28605 2.99863 3.09897 3.13284 3.06895 2.92397 3.11483 3.13346 3.20755 2.99503 3.19193 3.27877 1.94054 0.16594 0.23889 -1.53571 -1.65310 2.85547 1.31729 -3.05197 -0.76483 1.14909 -2.89872 -0.98481 -2.27656 -0.32419 -0.57633 1.37604 1.36864 -2.96218 -1.64310 0.36902 2.64950 -1.62156 0.50622 2.40530 -1.54958 0.34950 -0.12669 -1.95256 1.76092 -0.06496 -2.23769 1.86042 0.10087 2.19474 0.00967 -1.74988 -1.83314 0.12280 2.54307 -1.78418 -0.01524 1.94070 2.55156 -1.51125 0.39222 0.65607 2.87645 -1.50326 -1.20965 1.01073 2.91420 0.61839 2.55821 2.79169 -1.55168 -1.27757 0.66225 -2.16935 2.18440 0.12380 -1.80564 1.86163 -0.06781 -0.80319 1.15056 -2.92684 0.69569 2.84792 -1.21949 -1.19232 2.69204 0.61546 1.12102 -0.75809 -0.97988 -2.85899 3.10582 1.22671 1.65718 -2.19109 -0.05959 -0.01195 2.42296 -1.72872 2.69853 -2.03617 0.35615 -1.58766 -0.03917 2.35315 0.31174 1.86023 -2.03064 3.10268 0.96181 -0.83039 0.74932 -1.12894 -1.10931 -2.98757 1.12813 2.76944 -0.61651 -0.80942 0.83189 -2.55405 0.70221 -1.10078 2.34704 -1.23338 -3.03637 0.41146 0.40818 -1.19006 2.24105 -1.45384 0.47137 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00112 -0.00038 0.00061 0.00514 0.00631 0.00586 0.00163 0.00148 0.00252 0.00236 0.00083 -0.00088 0.00207 0.00070 -0.00101 0.00194 0.00099 0.00237 -0.00064 -0.00009 0.00129 -0.00172 -0.00566 -0.00383 -0.00641 -0.00672 -0.00693 3.48672 3.43820 1.87258 1.82403 1.86231 3.34540 1.87499 3.24181 1.86737 1.82381 3.32848 3.30973 1.85072 1.85443 3.28586 3.49893 1.84798 3.31225 3.44418 3.49602 1.82376 3.36760 3.43826 1.84184 1.84765 3.50433 1.82363 1.87205 3.42984 3.42825 1.86399 1.85662 3.26133 3.40184 1.85772 1.82389 1.82317 1.85636 1.82369 1.86349 3.33875 1.85163 1.85194 3.39102 1.85996 1.85194 1.85181 1.84871 2.07711 1.65647 2.01451 1.67891 2.06563 1.84932 1.83543 1.90668 1.90907 1.80375 1.86598 1.73832 1.81838 1.86938 1.73076 1.81280 2.40669 1.78021 2.81559 1.85387 1.95979 1.86033 2.06630 2.09005 1.62228 1.67282 1.65919 1.82171 1.85479 2.10777 2.11060 1.72742 1.88571 1.73439 1.83248 1.80302 1.85522 1.69600 1.91054 1.83240 1.54904 2.22844 1.72161 2.21034 1.80834 1.86122 1.83547 1.91683 1.80700 1.85376 1.89615 1.81224 1.54036 1.78931 1.66407 2.20421 2.15861 1.87953 2.88975 1.84484 1.81370 1.80828 2.88547 3.15761 3.09516 3.11839 2.99304 2.96059 2.99891 3.07199 3.20415 2.96232 3.04625 2.91390 3.10609 2.95904 3.05255 3.17943 3.01477 3.09539 3.22787 3.11334 3.09687 2.98068 3.10651 3.28562 2.99849 3.09994 3.13389 3.06902 2.92441 3.11510 3.13372 3.20758 2.99470 3.19149 3.27930 1.94060 0.16580 0.23959 -1.53522 -1.65269 2.85570 1.31585 -3.05377 -0.76557 1.14800 -2.89939 -0.98582 -2.27575 -0.32266 -0.57557 1.37753 1.36895 -2.96115 -1.64323 0.36896 2.64876 -1.62223 0.50787 2.40626 -1.54908 0.34931 -0.12755 -1.95340 1.76106 -0.06479 -2.23868 1.86069 0.09879 2.19353 0.00972 -1.75218 -1.83424 0.12276 2.54109 -1.78510 -0.01515 1.94185 2.55290 -1.50963 0.39332 0.65646 2.87711 -1.50312 -1.21028 1.01038 2.91333 0.61517 2.55638 2.78928 -1.55269 -1.27990 0.66132 -2.16888 2.18423 0.12534 -1.80473 1.85962 -0.07046 -0.80955 1.14556 -2.93271 0.70226 2.85390 -1.21430 -1.18621 2.69684 0.62157 1.12261 -0.75442 -0.97983 -2.85685 3.10654 1.22952 1.65505 -2.19259 -0.06051 -0.01366 2.42189 -1.72922 2.69855 -2.03541 0.35790 -1.58801 -0.03878 2.35452 0.31062 1.85985 -2.03003 3.10782 0.96812 -0.82453 0.75095 -1.12746 -1.10679 -2.98521 1.12896 2.76856 -0.61444 -0.80872 0.83088 -2.55212 0.70320 -1.09841 2.34641 -1.23346 -3.03508 0.40974 0.40252 -1.19389 2.23464 -1.46056 0.46444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.012430 0.001837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.137254e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1275.3803764888 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) -0.0437652389 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.918654 0.000000 3.638298 3.405452 0.000000 7.269573 4.013495 4.544579 0.000000 6.629433 3.459680 3.875787 0.988188 0.000000 2.809643 4.256202 5.838269 8.172320 7.662244 0.000000 1.845255 4.012116 5.054629 7.827557 7.277606 0.979350 0.000000 7.454399 4.574553 4.438197 0.965112 1.551475 8.602641 8.173861 0.000000 3.069526 4.129016 5.924242 8.136800 7.555982 0.981335 1.538118 8.638517 0.000000 4.181783 0.985483 3.710578 4.292068 3.597765 4.492894 4.291553 4.931584 4.150156 0.000000 4.562186 1.549037 4.642528 4.902040 4.300943 4.262725 4.277439 5.630038 3.818625 0.977889 0.000000 4.345846 3.844280 0.992239 4.479401 3.711577 6.555129 5.791275 4.355639 6.525312 3.941084 4.908026 0.000000 5.013305 4.695764 1.565472 4.735348 4.074416 7.356509 6.551773 4.417400 7.389617 4.857103 5.829998 0.965097 0.000000 4.031053 4.186987 6.205012 8.057198 7.362935 2.821751 3.130571 8.670864 1.851312 3.773841 3.296761 6.556400 7.494941 0.000000 3.474870 3.782727 5.413113 7.565295 6.805167 3.037585 3.035765 8.124624 2.178580 3.306394 3.062147 5.702661 6.635913 0.974672 0.000000 4.398849 3.672601 6.167744 7.466517 6.831689 3.038352 3.433704 8.143892 2.169005 3.253537 2.590211 6.523030 7.477067 0.977705 1.542410 0.000000 4.376323 3.206542 5.869804 6.594106 6.344129 2.721654 3.142502 7.134428 2.997133 3.740355 3.335511 6.600592 7.387900 4.009588 4.273378 3.474268 0.000000 5.101758 4.101844 6.695149 7.228379 7.075157 3.200975 3.735405 7.753893 3.595097 4.667585 4.224926 7.464692 8.215509 4.728810 5.100452 4.205523 0.965019 0.000000 3.677489 3.449841 5.753457 7.137730 6.784998 1.738968 2.229563 7.631474 2.134500 3.897633 3.552976 6.505290 7.305349 3.460247 3.727434 3.145071 0.990628 1.564706 0.000000 2.710100 3.171387 3.702678 6.497315 5.648842 3.838055 3.341077 6.903156 3.349509 2.737487 3.097212 3.884445 4.795997 2.860637 1.913951 3.138965 4.838699 5.771025 4.385470 0.000000 3.047389 2.248769 3.425002 5.624689 4.804130 3.904141 3.497847 6.096321 3.455153 1.752943 2.202040 3.631716 4.590101 2.985274 2.176338 2.944056 4.307643 5.268417 4.039832 0.986369 0.000000 3.153872 3.644811 3.399546 6.449618 5.540693 4.744286 4.152648 6.776289 4.303117 3.176513 3.713666 3.366408 4.227499 3.762988 2.793334 4.049734 5.705938 6.648543 5.291164 0.982449 1.562152 0.000000 4.307991 4.756263 3.242215 6.515775 5.569164 6.399985 5.693396 6.656519 6.051944 4.341947 5.074234 2.760515 3.357255 5.544667 4.572270 5.808941 7.247668 8.191937 6.898302 2.772727 3.119424 1.800475 0.000000 4.174771 4.319554 2.345472 5.744816 4.833256 6.391003 5.643181 5.805750 6.156020 4.058140 4.908025 1.782026 2.395905 5.846739 4.896598 6.000528 6.972099 7.902772 6.704710 2.999537 3.110334 2.155997 0.983056 0.000000 5.149538 5.032220 3.818051 6.447787 5.472280 7.034349 6.403601 6.638541 6.597844 4.482425 5.182142 3.171752 3.735026 5.858874 4.908286 6.049312 7.706905 8.666806 7.432100 3.249321 3.462876 2.308179 0.965155 1.545621 0.000000 5.253441 3.051205 6.257943 6.418429 5.961459 3.856804 4.291122 7.193379 3.326020 2.794309 1.850432 6.638622 7.565179 2.819451 3.165432 1.854904 2.766240 3.432693 3.014468 4.144389 3.513692 4.975329 6.575830 6.537495 6.726409 0.000000 6.212546 3.805475 7.105757 6.775488 6.394091 4.655812 5.177524 7.611517 4.125487 3.528018 2.557059 7.448999 8.366947 3.519973 3.970781 2.550770 3.333791 3.813768 3.715694 5.036306 4.394389 5.834837 7.394234 7.366275 7.467700 0.964781 0.000000 4.969149 2.952754 6.150910 6.408394 6.040293 3.367758 3.853137 7.124662 3.067903 3.017020 2.222603 6.662946 7.553384 3.144914 3.510009 2.294254 1.815215 2.453857 2.199547 4.392585 3.765415 5.267266 6.879196 6.747793 7.141376 0.982322 1.561498 0.000000 6.752859 3.503612 5.228465 2.746637 3.204339 6.897547 6.761247 3.191033 7.060190 4.200858 4.461934 5.657198 6.086505 7.420827 7.198969 6.722498 4.727171 5.097178 5.482760 6.630537 5.717037 6.959804 7.625075 6.908713 7.804605 5.367211 5.654006 4.991332 0.000000 7.235911 3.741110 5.943291 3.161201 3.608009 7.067131 7.053258 3.780586 7.154209 4.313076 4.383721 6.327612 6.828262 7.391213 7.264483 6.605948 4.709465 5.020650 5.555982 6.905473 5.955825 7.298832 8.077057 7.433701 8.190831 5.068192 5.197831 4.743804 0.965052 0.000000 6.838796 3.465539 4.841299 1.761113 2.285636 7.277472 7.058336 2.271074 7.360940 4.033450 4.438752 5.119291 5.505400 7.550868 7.224896 6.880783 5.319881 5.811188 5.997704 6.465659 5.543707 6.668422 7.143269 6.399313 7.242163 5.616035 5.933547 5.386831 0.986144 1.549778 0.000000 2.788557 3.198893 1.715298 5.117195 4.650215 4.758340 3.974964 5.064021 5.093831 3.838590 4.585358 2.706635 3.144106 5.859491 5.239235 5.815091 4.758074 5.468480 4.594170 3.916706 3.637407 4.005998 4.452145 3.736018 5.160130 5.854684 6.732522 5.494751 4.865542 5.605691 4.805546 0.000000 1.819395 3.317139 2.199542 5.881337 5.335474 4.020486 3.158362 5.916861 4.357996 3.845193 4.495206 3.115359 3.660378 5.205883 4.586684 5.291615 4.523203 5.255728 4.165720 3.354232 3.269569 3.539729 4.219297 3.681699 5.016138 5.604245 6.531263 5.255581 5.520211 6.172052 5.521960 0.979839 0.000000 3.081095 2.483518 2.230756 4.599858 4.209675 4.467029 3.835114 4.670659 4.796276 3.280184 3.949844 3.150280 3.694621 5.563288 5.047033 5.370761 3.982644 4.686910 3.975170 3.957547 3.472794 4.212360 4.895655 4.202896 5.504356 5.154898 5.986147 4.735879 3.998779 4.697259 4.039257 0.980015 1.542597 0.000000 4.077407 1.770442 3.681422 4.184397 3.975152 4.316339 4.057329 4.542902 4.575233 2.753533 3.092560 4.410999 5.058446 5.257387 4.987431 4.777117 2.774528 3.431568 3.180871 4.442261 3.692211 4.937058 5.940096 5.343856 6.375410 4.002524 4.682684 3.466126 2.744299 3.223397 3.081464 2.770523 3.100148 1.794303 0.000000 5.046312 2.204556 4.168885 3.566942 3.559758 5.197517 5.009697 3.969219 5.420246 3.118592 3.417206 4.796356 5.371413 5.977487 5.740579 5.389784 3.291093 3.818098 3.896326 5.205989 4.370260 5.644598 6.530788 5.879844 6.868798 4.326028 4.853394 3.826313 1.766736 2.282435 2.215232 3.464892 3.954756 2.505404 0.984239 0.000000 4.075628 2.102499 4.457456 4.999990 4.800194 3.682414 3.615645 5.435458 3.982087 2.981910 3.026958 5.207361 5.908065 4.811012 4.711893 4.292894 1.814657 2.454665 2.321916 4.545465 3.845885 5.200343 6.429318 5.942977 6.883432 3.469775 4.128243 2.765006 3.249159 3.514738 3.757315 3.397653 3.493081 2.475663 0.979944 1.586071 0.000000 5.750567 3.032966 3.191545 2.738454 1.751051 6.988661 6.545987 3.158416 6.730516 2.780989 3.609479 2.793583 3.407905 6.282369 5.596849 5.894208 6.230135 7.099466 6.456583 4.279546 3.539534 4.021709 3.971861 3.371323 3.783703 5.438844 5.991268 5.699494 4.436457 4.775089 3.693653 4.315010 4.758780 4.070140 4.175535 4.147933 4.909704 0.000000 5.202975 3.140793 2.307522 3.160848 2.225714 6.793181 6.230888 3.333006 6.610566 3.028435 3.967524 1.819510 2.445222 6.322799 5.556521 6.058846 6.300029 7.182237 6.417361 4.002452 3.397140 3.629475 3.367253 2.615620 3.341244 5.813100 6.476117 5.986065 4.740351 5.232199 4.047094 3.639388 4.102125 3.587724 4.109314 4.230328 4.905965 0.979944 0.000000 0.990921 3.505779 3.449875 6.941753 6.214079 2.989908 2.167673 7.202070 2.930898 3.554751 3.947131 3.992185 4.771059 3.430186 2.718387 3.809797 4.441962 5.273941 3.803074 1.725750 2.176738 2.211233 3.559943 3.542996 4.335476 4.769780 5.731232 4.661883 6.665452 7.083626 6.656792 3.020721 2.164149 3.238557 4.095054 5.022937 4.138324 5.144328 4.658127 0.000000 5.202326 2.206189 3.267869 3.112161 2.203052 6.158407 5.793967 3.686583 5.856980 1.823805 2.633227 3.094080 3.879316 5.378890 4.750285 4.943420 5.379631 6.267583 5.600206 3.625673 2.779562 3.560118 3.945199 3.463092 3.843296 4.466855 5.042921 4.748931 4.195260 4.438635 3.617876 4.096120 4.407222 3.724506 3.600503 3.666617 4.209802 0.978196 1.538899 4.558292 0.000000 0.965232 4.840501 4.113418 8.068356 7.400310 3.365038 2.421452 8.197184 3.616388 5.040928 5.433345 4.748290 5.320936 4.536614 3.963216 5.053581 5.252315 5.928973 4.485620 3.189062 3.732475 3.471752 4.420010 4.393403 5.321915 6.093120 7.048801 5.844293 7.665577 8.177326 7.723570 3.397745 2.430960 3.868669 5.009147 5.972587 5.021889 6.437023 5.814853 1.561920 5.954361 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:1.8491,1.6281,1.8279;-.3557,-.7643,-.3565;-1.7508,1.8358,1.3436;-4.3136,-1.3965,-.5636;-3.7751,-.6243,-.8637;3.6271,-.4239,1.1053;3.054,.2729,1.4862;-4.8964,-1.047,.1217;3.6972,-.168,.1605;-.2076,-.3416,-1.2343;.4373,-.9284,-1.677;-2.2819,2.3864,.7117;-2.993,2.7819,1.2308;3.4887,.318,-1.6137;2.808,.9965,-1.4518;2.9815,-.4798,-1.8632;2.0407,-2.6018,.7219;2.4269,-3.3912,1.1205;2.6475,-1.8519,.947;1.2655,1.9248,-.8019;.695,1.1337,-.9488;.6616,2.6944,-.8923;-.6155,3.9617,-.8251;-1.2574,3.4593,-.2756;-1.0353,4.04,-1.6907;1.919,-1.9962,-1.9745;2.0092,-2.7167,-2.6098;1.9949,-2.3978,-1.0813;-2.6381,-3.2576,.5647;-2.4096,-3.8832,-.1337;-3.2473,-2.6085,.1406;-.7774,.8614,2.366;.1381,1.1976,2.2723;-.7349,-.0423,1.9893;-.5169,-1.6288,1.1801;-1.2246,-2.284,.9834;.3443,-2.092,1.1158;-2.7805,.6913,-1.4521;-2.6882,1.311,-.6986;1.6668,1.8218,.8734;-1.8896,.2961,-1.5355;2.2285,2.4362,2.195; 0.3474375 0.2738917 0.2096245 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= 1.37D-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= 488 487 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74277920771 -1070.74277921 1 1.067090175889e+03 -5.081831801037e+03 1.668647560349e+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. 12846 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340191. 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= 6.09D+01 1.33D+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= 1.85D+00 1.45D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.20D-02 1.29D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.62D-05 5.76D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.96D-08 1.60D-05. 70 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.20D-11 5.48D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.05D-14 1.94D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.31D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 707 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.469 -1.344 159.891 -0.263 -0.612 153.127 144.726 -2.148 148.703 -0.883 0.745 142.366 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14385.600S Tue Nov 5 10:29:25 2024 -19.13136 -19.12943 -19.12791 -19.12713 -19.12333 -19.12225 -19.12149 -19.11894 -19.11726 -19.11569 -19.11526 -19.11434 -19.11298 -19.11286 -1.02994 -1.02396 -1.02010 -1.01791 -1.01613 -1.01198 -1.01133 -1.00864 -1.00550 -0.99888 -0.99711 -0.99312 -0.99093 -0.98791 -0.54964 -0.54040 -0.53804 -0.53770 -0.53419 -0.53361 -0.53061 -0.52905 -0.52825 -0.52750 -0.52397 -0.51965 -0.51906 -0.51636 -0.44164 -0.43952 -0.42854 -0.42384 -0.41804 -0.41372 -0.40123 -0.39877 -0.39442 -0.39090 -0.38295 -0.38081 -0.37598 -0.36247 -0.33190 -0.32831 -0.32731 -0.32611 -0.32548 -0.32379 -0.32300 -0.32116 -0.31945 -0.31903 -0.31782 -0.31352 -0.31347 -0.31252 -0.00068 0.02634 0.02938 0.04638 0.05751 0.06212 0.06959 0.07994 0.08273 0.09097 0.09777 0.11053 0.11440 0.11661 0.12159 0.12786 0.12960 0.13549 0.13722 0.13766 0.14490 0.15311 0.15932 0.16161 0.16627 0.16989 0.17168 0.17820 0.18587 0.18699 0.19016 0.19376 0.19735 0.20160 0.20798 0.20904 0.21285 0.21997 0.22635 0.23070 0.23095 0.23455 0.24277 0.24424 0.24916 0.25067 0.25938 0.26099 0.26224 0.26432 0.26533 0.26808 0.27407 0.27866 0.28177 0.28586 0.28701 0.28974 0.29588 0.29796 0.30065 0.30420 0.30723 0.30891 0.32476 0.32923 0.34000 0.34691 0.35092 0.36467 0.37467 0.38503 0.39967 0.41406 0.43223 0.45636 0.46207 0.46817 0.47186 0.48083 0.48922 0.50037 0.50607 0.52009 0.52543 0.52876 0.53754 0.54488 0.55418 0.56217 0.56678 0.56732 0.57389 0.57625 0.58664 0.59155 0.60627 0.60978 0.62207 0.62547 0.64236 0.64791 0.65322 0.65912 0.66284 0.67218 0.67557 0.69634 0.70519 0.70735 0.72897 0.73786 0.93870 0.94412 0.94978 0.96144 0.96739 0.97269 0.98081 0.98664 0.99052 1.00286 1.00963 1.01307 1.01750 1.02496 1.03080 1.03805 1.04294 1.04913 1.06239 1.06512 1.06926 1.07452 1.08211 1.08431 1.09023 1.09332 1.09789 1.10484 1.11053 1.11586 1.11981 1.12523 1.13021 1.13608 1.14313 1.14895 1.15475 1.16332 1.16882 1.17876 1.19764 1.20310 1.23400 1.24540 1.25108 1.26698 1.27285 1.28223 1.29136 1.29642 1.29995 1.30910 1.31856 1.32066 1.33215 1.33386 1.33891 1.34236 1.36276 1.36968 1.37122 1.37506 1.38056 1.39283 1.39541 1.41163 1.41806 1.42763 1.43569 1.44145 1.44997 1.46009 1.46645 1.48593 1.48924 1.49231 1.50865 1.52449 1.54058 1.54391 1.55093 1.56208 1.56498 1.58695 1.59285 1.59931 1.60261 1.61060 1.62406 1.64322 1.65172 1.65772 1.66405 1.66734 1.68794 1.69748 1.70867 1.71953 1.72642 1.73213 1.73600 1.74518 1.75933 1.77221 1.78304 1.79714 1.80935 1.82473 1.84100 1.86891 1.87910 1.90224 2.02743 2.03203 2.03861 2.04101 2.04660 2.05712 2.06005 2.18629 2.24093 2.24861 2.26107 2.26393 2.29538 2.30772 2.31692 2.33028 2.33688 2.34850 2.35250 2.35808 2.37596 2.38350 2.40381 2.41734 2.45414 2.46489 2.46777 2.50399 2.53241 2.56961 2.57495 2.58567 2.59076 2.59328 2.61511 2.68464 2.68812 2.69783 2.70142 2.71125 2.71477 2.73681 2.74883 2.75508 2.76235 2.77102 2.78338 2.79470 2.81264 2.82594 2.84115 2.84259 2.85698 2.88049 2.91623 2.92375 3.06371 3.06681 3.07310 3.08054 3.09230 3.09499 3.09840 3.10128 3.10641 3.11014 3.11569 3.11990 3.12564 3.12802 3.13429 3.13874 3.13997 3.15058 3.15896 3.16131 3.16666 3.17020 3.17151 3.17987 3.18914 3.19318 3.19629 3.21420 3.29845 3.30343 3.30528 3.31082 3.32102 3.32845 3.32941 3.34066 3.34888 3.35567 3.36616 3.36981 3.37996 3.40399 3.67896 3.68571 3.69444 3.70971 3.71083 3.72058 3.72733 3.73073 3.73892 3.74469 3.77052 3.77599 3.78086 3.80809 3.89994 3.90654 3.91190 3.91901 3.92167 3.92675 3.93605 3.93810 3.94762 3.95248 3.96163 3.97269 4.00229 4.01459 4.99792 5.00821 5.01417 5.02325 5.03109 5.03350 5.04335 5.04852 5.05087 5.06081 5.08537 5.09902 5.11921 5.14493 5.36975 5.38261 5.40132 5.40661 5.42702 5.43847 5.44257 5.45321 5.46411 5.48406 5.50295 5.51462 5.53271 5.57263 5.65157 5.65911 5.66386 5.66807 5.67248 5.68002 5.68612 5.70889 5.71836 5.72351 5.73963 5.74773 5.76691 5.79194 49.88088 49.88270 49.89907 49.90530 49.91661 49.92261 49.92399 49.92960 49.93526 49.95450 49.95788 49.95942 49.97173 49.99139 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 -0.773832 0.426023 0.404244 -0.748467 0.430930 -0.749098 0.374382 0.311858 0.359346 -0.799319 0.398777 -0.745798 0.342050 -0.723711 0.350668 0.382154 -0.769398 0.352621 0.423184 -0.864245 0.395789 0.466012 -0.730853 0.405170 0.313165 -0.742238 0.365953 0.379646 -0.731572 0.305617 0.420686 -0.770526 0.386706 0.390044 -0.909025 0.479363 0.422107 -0.772683 0.392242 0.440452 0.372596 0.338977 -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 0.005597 -0.005679 -0.015369 0.025482 0.000496 0.009111 0.006407 -0.002444 -0.012518 0.003361 -0.005268 0.006224 -0.007555 -0.007845 0.00000 -4.66765724e-01 -1.22784130e+00 -6.80049737e-02 1.57468830e+02 -1.34350168e+00 1.59891470e+02 -2.62881864e-01 -6.12202550e-01 1.53127484e+02 -9.7409 -0.0011 -0.0009 0.0005 7.0383 9.2142 22.0488 27.9415 31.8088 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 21.2021 27.7028 31.5926 36.9663 41.8587 49.2039 52.6156 54.9635 62.2756 65.8092 66.9097 70.1216 71.0003 82.4131 94.3937 135.4637 147.0694 151.5264 175.4336 179.2799 180.4122 190.2114 192.7755 200.1665 203.5963 207.6798 214.8411 218.2385 226.8509 231.4615 233.5459 243.2777 248.5376 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF233/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 CONF233 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 1275.3803764888 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) -0.0437652389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.918654 0.000000 3.638298 3.405452 0.000000 7.269573 4.013495 4.544579 0.000000 6.629433 3.459680 3.875787 0.988188 0.000000 2.809643 4.256202 5.838269 8.172320 7.662244 0.000000 1.845255 4.012116 5.054629 7.827557 7.277606 0.979350 0.000000 7.454399 4.574553 4.438197 0.965112 1.551475 8.602641 8.173861 0.000000 3.069526 4.129016 5.924242 8.136800 7.555982 0.981335 1.538118 8.638517 0.000000 4.181783 0.985483 3.710578 4.292068 3.597765 4.492894 4.291553 4.931584 4.150156 0.000000 4.562186 1.549037 4.642528 4.902040 4.300943 4.262725 4.277439 5.630038 3.818625 0.977889 0.000000 4.345846 3.844280 0.992239 4.479401 3.711577 6.555129 5.791275 4.355639 6.525312 3.941084 4.908026 0.000000 5.013305 4.695764 1.565472 4.735348 4.074416 7.356509 6.551773 4.417400 7.389617 4.857103 5.829998 0.965097 0.000000 4.031053 4.186987 6.205012 8.057198 7.362935 2.821751 3.130571 8.670864 1.851312 3.773841 3.296761 6.556400 7.494941 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3.904141 3.497847 6.096321 3.455153 1.752943 2.202040 3.631716 4.590101 2.985274 2.176338 2.944056 4.307643 5.268417 4.039832 0.986369 0.000000 3.153872 3.644811 3.399546 6.449618 5.540693 4.744286 4.152648 6.776289 4.303117 3.176513 3.713666 3.366408 4.227499 3.762988 2.793334 4.049734 5.705938 6.648543 5.291164 0.982449 1.562152 0.000000 4.307991 4.756263 3.242215 6.515775 5.569164 6.399985 5.693396 6.656519 6.051944 4.341947 5.074234 2.760515 3.357255 5.544667 4.572270 5.808941 7.247668 8.191937 6.898302 2.772727 3.119424 1.800475 0.000000 4.174771 4.319554 2.345472 5.744816 4.833256 6.391003 5.643181 5.805750 6.156020 4.058140 4.908025 1.782026 2.395905 5.846739 4.896598 6.000528 6.972099 7.902772 6.704710 2.999537 3.110334 2.155997 0.983056 0.000000 5.149538 5.032220 3.818051 6.447787 5.472280 7.034349 6.403601 6.638541 6.597844 4.482425 5.182142 3.171752 3.735026 5.858874 4.908286 6.049312 7.706905 8.666806 7.432100 3.249321 3.462876 2.308179 0.965155 1.545621 0.000000 5.253441 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5.232199 4.047094 3.639388 4.102125 3.587724 4.109314 4.230328 4.905965 0.979944 0.000000 0.990921 3.505779 3.449875 6.941753 6.214079 2.989908 2.167673 7.202070 2.930898 3.554751 3.947131 3.992185 4.771059 3.430186 2.718387 3.809797 4.441962 5.273941 3.803074 1.725750 2.176738 2.211233 3.559943 3.542996 4.335476 4.769780 5.731232 4.661883 6.665452 7.083626 6.656792 3.020721 2.164149 3.238557 4.095054 5.022937 4.138324 5.144328 4.658127 0.000000 5.202326 2.206189 3.267869 3.112161 2.203052 6.158407 5.793967 3.686583 5.856980 1.823805 2.633227 3.094080 3.879316 5.378890 4.750285 4.943420 5.379631 6.267583 5.600206 3.625673 2.779562 3.560118 3.945199 3.463092 3.843296 4.466855 5.042921 4.748931 4.195260 4.438635 3.617876 4.096120 4.407222 3.724506 3.600503 3.666617 4.209802 0.978196 1.538899 4.558292 0.000000 0.965232 4.840501 4.113418 8.068356 7.400310 3.365038 2.421452 8.197184 3.616388 5.040928 5.433345 4.748290 5.320936 4.536614 3.963216 5.053581 5.252315 5.928973 4.485620 3.189062 3.732475 3.471752 4.420010 4.393403 5.321915 6.093120 7.048801 5.844293 7.665577 8.177326 7.723570 3.397745 2.430960 3.868669 5.009147 5.972587 5.021889 6.437023 5.814853 1.561920 5.954361 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:1.8491,1.6281,1.8279;-.3557,-.7643,-.3565;-1.7508,1.8358,1.3436;-4.3136,-1.3965,-.5636;-3.7751,-.6243,-.8637;3.6271,-.4239,1.1053;3.054,.2729,1.4862;-4.8964,-1.047,.1217;3.6972,-.168,.1605;-.2076,-.3416,-1.2343;.4373,-.9284,-1.677;-2.2819,2.3864,.7117;-2.993,2.7819,1.2308;3.4887,.318,-1.6137;2.808,.9965,-1.4518;2.9815,-.4798,-1.8632;2.0407,-2.6018,.7219;2.4269,-3.3912,1.1205;2.6475,-1.8519,.947;1.2655,1.9248,-.8019;.695,1.1337,-.9488;.6616,2.6944,-.8923;-.6155,3.9617,-.8251;-1.2574,3.4593,-.2756;-1.0353,4.04,-1.6907;1.919,-1.9962,-1.9745;2.0092,-2.7167,-2.6098;1.9949,-2.3978,-1.0813;-2.6381,-3.2576,.5647;-2.4096,-3.8832,-.1337;-3.2473,-2.6085,.1406;-.7774,.8614,2.366;.1381,1.1976,2.2723;-.7349,-.0423,1.9893;-.5169,-1.6288,1.1801;-1.2246,-2.284,.9834;.3443,-2.092,1.1158;-2.7805,.6913,-1.4521;-2.6882,1.311,-.6986;1.6668,1.8218,.8734;-1.8896,.2961,-1.5355;2.2285,2.4362,2.195; 0.3474375 0.2738917 0.2096245 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= 1.37D-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= 488 487 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74277920773 -1070.74277921 1 1.067090179929e+03 -5.081831801947e+03 1.668647557219e+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. PT183.800S Tue Nov 5 10:29:49 2024 -19.13136 -19.12943 -19.12791 -19.12713 -19.12333 -19.12225 -19.12149 -19.11894 -19.11726 -19.11569 -19.11527 -19.11434 -19.11298 -19.11286 -1.02994 -1.02396 -1.02010 -1.01791 -1.01613 -1.01198 -1.01133 -1.00864 -1.00550 -0.99888 -0.99711 -0.99312 -0.99093 -0.98791 -0.54964 -0.54040 -0.53804 -0.53770 -0.53419 -0.53361 -0.53061 -0.52905 -0.52825 -0.52750 -0.52397 -0.51965 -0.51906 -0.51636 -0.44164 -0.43952 -0.42854 -0.42384 -0.41804 -0.41372 -0.40123 -0.39877 -0.39442 -0.39090 -0.38295 -0.38081 -0.37598 -0.36247 -0.33190 -0.32831 -0.32731 -0.32611 -0.32548 -0.32379 -0.32300 -0.32116 -0.31945 -0.31903 -0.31782 -0.31352 -0.31347 -0.31252 -0.00068 0.02634 0.02938 0.04638 0.05751 0.06212 0.06959 0.07994 0.08273 0.09097 0.09777 0.11053 0.11440 0.11661 0.12159 0.12786 0.12960 0.13549 0.13722 0.13766 0.14490 0.15311 0.15932 0.16161 0.16627 0.16989 0.17168 0.17820 0.18587 0.18699 0.19016 0.19376 0.19735 0.20160 0.20798 0.20904 0.21285 0.21997 0.22635 0.23070 0.23095 0.23455 0.24277 0.24424 0.24916 0.25067 0.25938 0.26099 0.26224 0.26432 0.26533 0.26808 0.27407 0.27866 0.28177 0.28586 0.28701 0.28974 0.29588 0.29796 0.30065 0.30420 0.30723 0.30891 0.32476 0.32923 0.34000 0.34691 0.35092 0.36467 0.37467 0.38503 0.39967 0.41406 0.43223 0.45636 0.46207 0.46817 0.47186 0.48083 0.48922 0.50037 0.50607 0.52009 0.52543 0.52876 0.53754 0.54488 0.55418 0.56217 0.56678 0.56732 0.57389 0.57625 0.58664 0.59155 0.60627 0.60978 0.62207 0.62547 0.64236 0.64791 0.65322 0.65912 0.66284 0.67218 0.67557 0.69634 0.70519 0.70735 0.72897 0.73786 0.93870 0.94412 0.94978 0.96144 0.96739 0.97269 0.98081 0.98664 0.99052 1.00286 1.00963 1.01307 1.01750 1.02496 1.03080 1.03805 1.04294 1.04913 1.06239 1.06512 1.06926 1.07452 1.08211 1.08431 1.09023 1.09332 1.09789 1.10484 1.11053 1.11586 1.11981 1.12523 1.13021 1.13608 1.14313 1.14895 1.15475 1.16332 1.16882 1.17876 1.19764 1.20310 1.23400 1.24540 1.25108 1.26698 1.27285 1.28223 1.29136 1.29642 1.29995 1.30910 1.31856 1.32066 1.33215 1.33386 1.33891 1.34236 1.36276 1.36968 1.37122 1.37506 1.38056 1.39283 1.39541 1.41163 1.41806 1.42763 1.43569 1.44145 1.44997 1.46009 1.46645 1.48593 1.48924 1.49231 1.50865 1.52449 1.54058 1.54391 1.55093 1.56208 1.56498 1.58695 1.59285 1.59931 1.60261 1.61060 1.62406 1.64322 1.65172 1.65772 1.66405 1.66734 1.68794 1.69748 1.70867 1.71953 1.72642 1.73213 1.73600 1.74518 1.75933 1.77221 1.78304 1.79714 1.80935 1.82473 1.84100 1.86891 1.87910 1.90224 2.02743 2.03203 2.03861 2.04101 2.04660 2.05712 2.06005 2.18629 2.24093 2.24861 2.26107 2.26393 2.29538 2.30772 2.31692 2.33028 2.33688 2.34850 2.35250 2.35808 2.37596 2.38350 2.40381 2.41734 2.45414 2.46489 2.46777 2.50399 2.53241 2.56961 2.57495 2.58567 2.59076 2.59328 2.61511 2.68464 2.68812 2.69783 2.70142 2.71125 2.71477 2.73681 2.74883 2.75508 2.76235 2.77102 2.78338 2.79470 2.81264 2.82594 2.84115 2.84259 2.85698 2.88049 2.91623 2.92375 3.06371 3.06681 3.07310 3.08054 3.09230 3.09499 3.09840 3.10128 3.10641 3.11014 3.11569 3.11990 3.12564 3.12802 3.13429 3.13874 3.13997 3.15058 3.15896 3.16131 3.16666 3.17020 3.17151 3.17987 3.18914 3.19318 3.19629 3.21420 3.29845 3.30343 3.30528 3.31082 3.32102 3.32845 3.32941 3.34066 3.34888 3.35567 3.36616 3.36981 3.37996 3.40399 3.67896 3.68571 3.69444 3.70971 3.71083 3.72058 3.72733 3.73073 3.73892 3.74469 3.77052 3.77599 3.78086 3.80809 3.89994 3.90654 3.91190 3.91901 3.92167 3.92675 3.93605 3.93810 3.94762 3.95248 3.96163 3.97269 4.00229 4.01459 4.99792 5.00821 5.01417 5.02325 5.03109 5.03350 5.04335 5.04852 5.05087 5.06081 5.08537 5.09902 5.11921 5.14493 5.36975 5.38261 5.40132 5.40661 5.42702 5.43847 5.44257 5.45321 5.46411 5.48406 5.50295 5.51462 5.53271 5.57263 5.65157 5.65911 5.66386 5.66807 5.67248 5.68002 5.68612 5.70889 5.71836 5.72351 5.73963 5.74773 5.76691 5.79194 49.88088 49.88270 49.89907 49.90530 49.91661 49.92261 49.92399 49.92960 49.93526 49.95450 49.95788 49.95942 49.97173 49.99139 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 -0.773832 0.426023 0.404244 -0.748468 0.430930 -0.749098 0.374382 0.311858 0.359346 -0.799319 0.398777 -0.745798 0.342050 -0.723711 0.350668 0.382154 -0.769398 0.352621 0.423184 -0.864245 0.395789 0.466012 -0.730853 0.405170 0.313165 -0.742238 0.365953 0.379647 -0.731572 0.305617 0.420686 -0.770526 0.386706 0.390044 -0.909025 0.479363 0.422107 -0.772682 0.392242 0.440452 0.372596 0.338977 -0.00000 -1.1864 -3.1209 -0.1729 3.3432 -116.0482 -72.0141 -104.5448 -22.8206 -2.9034 14.5117 -18.5125 25.5216 -7.0091 -22.8206 -2.9034 14.5117 -128.4326 -96.4856 -30.8874 44.5633 31.5378 72.2116 21.0993 0.8415 -20.0115 13.1954 -3759.4386 -2195.4880 -1160.9169 -261.9892 -199.0358 -263.3842 123.1250 14.6618 68.9765 -790.0284 -862.9471 -419.2959 114.6725 83.5306 -79.6158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF233 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7427792 RMSD=1.495e-09 Dipole=-1.0152377,0.6672734,-0.504112 Quadrupole=-13.4368769,25.0304892,-11.5936122,-13.8689282,-5.7807856,-0.8587325 PG=C01 [X(H28O14)] 0 2.9817516216 -0.3905960395 -0.6105177196 0 -0.809658581 0.4285519449 -0.0536942512 0 0.1919498811 -2.7020384905 -0.944360069 0 -4.1901385955 -1.500890724 -1.0323413947 0 -3.5086969007 -1.7155087392 -0.3496326681 0 2.9529137515 2.4022039023 -0.3046915671 0 3.0413195897 1.4516256804 -0.5231233829 0 -4.1642403874 -2.237555416 -1.6553142998 0 2.7504760385 2.3960965718 0.6555169675 0 -0.8396225925 0.3317516599 0.9265651548 0 -0.8424569211 1.2517161018 1.2581134305 0 -0.1797270137 -3.3559397275 -0.2972058128 0 -0.2943949904 -4.1813757171 -0.7839486267 0 2.1181732347 2.1698793134 2.3807341093 0 2.0266140619 1.2010042519 2.3270399606 0 1.2214245796 2.5093768121 2.1897109914 0 0.475565126 3.157609265 -1.1410581869 0 0.5189312394 3.9421406076 -1.7013189567 0 1.4122398132 2.9204770677 -0.9225321821 0 1.6188289674 -0.569470482 1.7250953407 0 0.7201513849 -0.2903148624 1.4295035185 0 1.5285274938 -1.5215716629 1.9499397554 0 1.256501117 -3.2979995537 2.0595573571 0 0.7400444216 -3.3940918414 1.2286318223 0 0.6271620312 -3.4828771784 2.767565875 0 -0.4080054625 3.0369953556 1.4774982138 0 -0.9752149233 3.746705694 1.802131079 0 -0.1930017735 3.2537020497 0.543812765 0 -3.4370301302 0.7925105601 -2.3427436431 0 -3.8771266445 1.5245735892 -1.893607072 0 -3.7308587956 -0.018002615 -1.8639806332 0 0.8355612081 -1.5092254258 -1.9956484507 0 1.6580112061 -1.1870251787 -1.5715643442 0 0.2437025098 -0.7282271255 -1.9824650093 0 -0.7486691046 0.7545892279 -1.7927877068 0 -1.7000289395 0.8519959804 -2.0254959752 0 -0.3698666276 1.6540391846 -1.7045322866 0 -2.3216228079 -2.0213127726 0.9007752397 0 -1.6214724301 -2.5590226898 0.4753946787 0 2.5538301784 -0.5034765049 0.2760854325 0 -1.8931067784 -1.1528107949 1.0384152878 0 3.8363263289 -0.8354240161 -0.551325207 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:2.9818,-.3906,-.6105;-.8097,.4286,-.0537;.192,-2.702,-.9444;-4.1901,-1.5009,-1.0323;-3.5087,-1.7155,-.3496;2.9529,2.4022,-.3047;3.0413,1.4516,-.5231;-4.1642,-2.2376,-1.6553;2.7505,2.3961,.6555;-.8396,.3318,.9266;-.8425,1.2517,1.2581;-.1797,-3.3559,-.2972;-.2944,-4.1814,-.7839;2.1182,2.1699,2.3807;2.0266,1.201,2.327;1.2214,2.5094,2.1897;.4756,3.1576,-1.1411;.5189,3.9421,-1.7013;1.4122,2.9205,-.9225;1.6188,-.5695,1.7251;.7202,-.2903,1.4295;1.5285,-1.5216,1.9499;1.2565,-3.298,2.0596;.74,-3.3941,1.2286;.6272,-3.4829,2.7676;-.408,3.037,1.4775;-.9752,3.7467,1.8021;-.193,3.2537,.5438;-3.437,.7925,-2.3427;-3.8771,1.5246,-1.8936;-3.7309,-.018,-1.864;.8356,-1.5092,-1.9956;1.658,-1.187,-1.5716;.2437,-.7282,-1.9825;-.7487,.7546,-1.7928;-1.7,.852,-2.0255;-.3699,1.654,-1.7045;-2.3216,-2.0213,.9008;-1.6215,-2.559,.4754;2.5538,-.5035,.2761;-1.8931,-1.1528,1.0384;3.8363,-.8354,-.5513; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF233/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 CONF233 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 1275.3803764888 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) -0.0437652389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.918654 0.000000 3.638298 3.405452 0.000000 7.269573 4.013495 4.544579 0.000000 6.629433 3.459680 3.875787 0.988188 0.000000 2.809643 4.256202 5.838269 8.172320 7.662244 0.000000 1.845255 4.012116 5.054629 7.827557 7.277606 0.979350 0.000000 7.454399 4.574553 4.438197 0.965112 1.551475 8.602641 8.173861 0.000000 3.069526 4.129016 5.924242 8.136800 7.555982 0.981335 1.538118 8.638517 0.000000 4.181783 0.985483 3.710578 4.292068 3.597765 4.492894 4.291553 4.931584 4.150156 0.000000 4.562186 1.549037 4.642528 4.902040 4.300943 4.262725 4.277439 5.630038 3.818625 0.977889 0.000000 4.345846 3.844280 0.992239 4.479401 3.711577 6.555129 5.791275 4.355639 6.525312 3.941084 4.908026 0.000000 5.013305 4.695764 1.565472 4.735348 4.074416 7.356509 6.551773 4.417400 7.389617 4.857103 5.829998 0.965097 0.000000 4.031053 4.186987 6.205012 8.057198 7.362935 2.821751 3.130571 8.670864 1.851312 3.773841 3.296761 6.556400 7.494941 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3.732475 3.471752 4.420010 4.393403 5.321915 6.093120 7.048801 5.844293 7.665577 8.177326 7.723570 3.397745 2.430960 3.868669 5.009147 5.972587 5.021889 6.437023 5.814853 1.561920 5.954361 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:1.8491,1.6281,1.8279;-.3557,-.7643,-.3565;-1.7508,1.8358,1.3436;-4.3136,-1.3965,-.5636;-3.7751,-.6243,-.8637;3.6271,-.4239,1.1053;3.054,.2729,1.4862;-4.8964,-1.047,.1217;3.6972,-.168,.1605;-.2076,-.3416,-1.2343;.4373,-.9284,-1.677;-2.2819,2.3864,.7117;-2.993,2.7819,1.2308;3.4887,.318,-1.6137;2.808,.9965,-1.4518;2.9815,-.4798,-1.8632;2.0407,-2.6018,.7219;2.4269,-3.3912,1.1205;2.6475,-1.8519,.947;1.2655,1.9248,-.8019;.695,1.1337,-.9488;.6616,2.6944,-.8923;-.6155,3.9617,-.8251;-1.2574,3.4593,-.2756;-1.0353,4.04,-1.6907;1.919,-1.9962,-1.9745;2.0092,-2.7167,-2.6098;1.9949,-2.3978,-1.0813;-2.6381,-3.2576,.5647;-2.4096,-3.8832,-.1337;-3.2473,-2.6085,.1406;-.7774,.8614,2.366;.1381,1.1976,2.2723;-.7349,-.0423,1.9893;-.5169,-1.6288,1.1801;-1.2246,-2.284,.9834;.3443,-2.092,1.1158;-2.7805,.6913,-1.4521;-2.6882,1.311,-.6986;1.6668,1.8218,.8734;-1.8896,.2961,-1.5355;2.2285,2.4362,2.195; 0.3474375 0.2738917 0.2096245 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= 1.37D-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= 488 487 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74277920773 -1070.74277921 1 1.067090179929e+03 -5.081831801947e+03 1.668647557219e+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. PT11465.800S Tue Nov 5 10:57:08 2024 -19.13136 -19.12943 -19.12791 -19.12713 -19.12333 -19.12225 -19.12149 -19.11894 -19.11726 -19.11569 -19.11527 -19.11434 -19.11298 -19.11286 -1.02994 -1.02396 -1.02010 -1.01791 -1.01613 -1.01198 -1.01133 -1.00864 -1.00550 -0.99888 -0.99711 -0.99312 -0.99093 -0.98791 -0.54964 -0.54040 -0.53804 -0.53770 -0.53419 -0.53361 -0.53061 -0.52905 -0.52825 -0.52750 -0.52397 -0.51965 -0.51906 -0.51636 -0.44164 -0.43952 -0.42854 -0.42384 -0.41804 -0.41372 -0.40123 -0.39877 -0.39442 -0.39090 -0.38295 -0.38081 -0.37598 -0.36247 -0.33190 -0.32831 -0.32731 -0.32611 -0.32548 -0.32379 -0.32300 -0.32116 -0.31945 -0.31903 -0.31782 -0.31352 -0.31347 -0.31252 -0.00068 0.02634 0.02938 0.04638 0.05751 0.06212 0.06959 0.07994 0.08273 0.09097 0.09777 0.11053 0.11440 0.11661 0.12159 0.12786 0.12960 0.13549 0.13722 0.13766 0.14490 0.15311 0.15932 0.16161 0.16627 0.16989 0.17168 0.17820 0.18587 0.18699 0.19016 0.19376 0.19735 0.20160 0.20798 0.20904 0.21285 0.21997 0.22635 0.23070 0.23095 0.23455 0.24277 0.24424 0.24916 0.25067 0.25938 0.26099 0.26224 0.26432 0.26533 0.26808 0.27407 0.27866 0.28177 0.28586 0.28701 0.28974 0.29588 0.29796 0.30065 0.30420 0.30723 0.30891 0.32476 0.32923 0.34000 0.34691 0.35092 0.36467 0.37467 0.38503 0.39967 0.41406 0.43223 0.45636 0.46207 0.46817 0.47186 0.48083 0.48922 0.50037 0.50607 0.52009 0.52543 0.52876 0.53754 0.54488 0.55418 0.56217 0.56678 0.56732 0.57389 0.57625 0.58664 0.59155 0.60627 0.60978 0.62207 0.62547 0.64236 0.64791 0.65322 0.65912 0.66284 0.67218 0.67557 0.69634 0.70519 0.70735 0.72897 0.73786 0.93870 0.94412 0.94978 0.96144 0.96739 0.97269 0.98081 0.98664 0.99052 1.00286 1.00963 1.01307 1.01750 1.02496 1.03080 1.03805 1.04294 1.04913 1.06239 1.06512 1.06926 1.07452 1.08211 1.08431 1.09023 1.09332 1.09789 1.10484 1.11053 1.11586 1.11981 1.12523 1.13021 1.13608 1.14313 1.14895 1.15475 1.16332 1.16882 1.17876 1.19764 1.20310 1.23400 1.24540 1.25108 1.26698 1.27285 1.28223 1.29136 1.29642 1.29995 1.30910 1.31856 1.32066 1.33215 1.33386 1.33891 1.34236 1.36276 1.36968 1.37122 1.37506 1.38056 1.39283 1.39541 1.41163 1.41806 1.42763 1.43569 1.44145 1.44997 1.46009 1.46645 1.48593 1.48924 1.49231 1.50865 1.52449 1.54058 1.54391 1.55093 1.56208 1.56498 1.58695 1.59285 1.59931 1.60261 1.61060 1.62406 1.64322 1.65172 1.65772 1.66405 1.66734 1.68794 1.69748 1.70867 1.71953 1.72642 1.73213 1.73600 1.74518 1.75933 1.77221 1.78304 1.79714 1.80935 1.82473 1.84100 1.86891 1.87910 1.90224 2.02743 2.03203 2.03861 2.04101 2.04660 2.05712 2.06005 2.18629 2.24093 2.24861 2.26107 2.26393 2.29538 2.30772 2.31692 2.33028 2.33688 2.34850 2.35250 2.35808 2.37596 2.38350 2.40381 2.41734 2.45414 2.46489 2.46777 2.50399 2.53241 2.56961 2.57495 2.58567 2.59076 2.59328 2.61511 2.68464 2.68812 2.69783 2.70142 2.71125 2.71477 2.73681 2.74883 2.75508 2.76235 2.77102 2.78338 2.79470 2.81264 2.82594 2.84115 2.84259 2.85698 2.88049 2.91623 2.92375 3.06371 3.06681 3.07310 3.08054 3.09230 3.09499 3.09840 3.10128 3.10641 3.11014 3.11569 3.11990 3.12564 3.12802 3.13429 3.13874 3.13997 3.15058 3.15896 3.16131 3.16666 3.17020 3.17151 3.17987 3.18914 3.19318 3.19629 3.21420 3.29845 3.30343 3.30528 3.31082 3.32102 3.32845 3.32941 3.34066 3.34888 3.35567 3.36616 3.36981 3.37996 3.40399 3.67896 3.68571 3.69444 3.70971 3.71083 3.72058 3.72733 3.73073 3.73892 3.74469 3.77052 3.77599 3.78086 3.80809 3.89994 3.90654 3.91190 3.91901 3.92167 3.92675 3.93605 3.93810 3.94762 3.95248 3.96163 3.97269 4.00229 4.01459 4.99792 5.00821 5.01417 5.02325 5.03109 5.03350 5.04335 5.04852 5.05087 5.06081 5.08537 5.09902 5.11921 5.14493 5.36975 5.38261 5.40132 5.40661 5.42702 5.43847 5.44257 5.45321 5.46411 5.48406 5.50295 5.51462 5.53271 5.57263 5.65157 5.65911 5.66386 5.66807 5.67248 5.68002 5.68612 5.70889 5.71836 5.72351 5.73963 5.74773 5.76691 5.79194 49.88088 49.88270 49.89907 49.90530 49.91661 49.92261 49.92399 49.92960 49.93526 49.95450 49.95788 49.95942 49.97173 49.99139 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 -0.773832 0.426023 0.404244 -0.748468 0.430930 -0.749098 0.374382 0.311858 0.359346 -0.799319 0.398777 -0.745798 0.342050 -0.723711 0.350668 0.382154 -0.769398 0.352621 0.423184 -0.864245 0.395789 0.466012 -0.730853 0.405170 0.313165 -0.742238 0.365953 0.379647 -0.731572 0.305617 0.420686 -0.770526 0.386706 0.390044 -0.909025 0.479363 0.422107 -0.772682 0.392242 0.440452 0.372596 0.338977 -0.00000 -1.1864 -3.1209 -0.1729 3.3432 -116.0482 -72.0141 -104.5448 -22.8206 -2.9034 14.5117 -18.5125 25.5216 -7.0091 -22.8206 -2.9034 14.5117 -128.4326 -96.4856 -30.8874 44.5633 31.5378 72.2116 21.0993 0.8415 -20.0115 13.1954 -3759.4386 -2195.4880 -1160.9169 -261.9892 -199.0358 -263.3842 123.1250 14.6618 68.9765 -790.0284 -862.9471 -419.2959 114.6725 83.5306 -79.6158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF233water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7427792 RMSD=1.495e-09 Dipole=-1.0152377,0.6672734,-0.504112 Quadrupole=-13.4368769,25.0304892,-11.5936122,-13.8689282,-5.7807856,-0.8587325 PG=C01 [X(H28O14)] 0 2.9817516216 -0.3905960395 -0.6105177196 0 -0.809658581 0.4285519449 -0.0536942512 0 0.1919498811 -2.7020384905 -0.944360069 0 -4.1901385955 -1.500890724 -1.0323413947 0 -3.5086969007 -1.7155087392 -0.3496326681 0 2.9529137515 2.4022039023 -0.3046915671 0 3.0413195897 1.4516256804 -0.5231233829 0 -4.1642403874 -2.237555416 -1.6553142998 0 2.7504760385 2.3960965718 0.6555169675 0 -0.8396225925 0.3317516599 0.9265651548 0 -0.8424569211 1.2517161018 1.2581134305 0 -0.1797270137 -3.3559397275 -0.2972058128 0 -0.2943949904 -4.1813757171 -0.7839486267 0 2.1181732347 2.1698793134 2.3807341093 0 2.0266140619 1.2010042519 2.3270399606 0 1.2214245796 2.5093768121 2.1897109914 0 0.475565126 3.157609265 -1.1410581869 0 0.5189312394 3.9421406076 -1.7013189567 0 1.4122398132 2.9204770677 -0.9225321821 0 1.6188289674 -0.569470482 1.7250953407 0 0.7201513849 -0.2903148624 1.4295035185 0 1.5285274938 -1.5215716629 1.9499397554 0 1.256501117 -3.2979995537 2.0595573571 0 0.7400444216 -3.3940918414 1.2286318223 0 0.6271620312 -3.4828771784 2.767565875 0 -0.4080054625 3.0369953556 1.4774982138 0 -0.9752149233 3.746705694 1.802131079 0 -0.1930017735 3.2537020497 0.543812765 0 -3.4370301302 0.7925105601 -2.3427436431 0 -3.8771266445 1.5245735892 -1.893607072 0 -3.7308587956 -0.018002615 -1.8639806332 0 0.8355612081 -1.5092254258 -1.9956484507 0 1.6580112061 -1.1870251787 -1.5715643442 0 0.2437025098 -0.7282271255 -1.9824650093 0 -0.7486691046 0.7545892279 -1.7927877068 0 -1.7000289395 0.8519959804 -2.0254959752 0 -0.3698666276 1.6540391846 -1.7045322866 0 -2.3216228079 -2.0213127726 0.9007752397 0 -1.6214724301 -2.5590226898 0.4753946787 0 2.5538301784 -0.5034765049 0.2760854325 0 -1.8931067784 -1.1528107949 1.0384152878 0 3.8363263289 -0.8354240161 -0.551325207 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:2.9818,-.3906,-.6105;-.8097,.4286,-.0537;.192,-2.702,-.9444;-4.1901,-1.5009,-1.0323;-3.5087,-1.7155,-.3496;2.9529,2.4022,-.3047;3.0413,1.4516,-.5231;-4.1642,-2.2376,-1.6553;2.7505,2.3961,.6555;-.8396,.3318,.9266;-.8425,1.2517,1.2581;-.1797,-3.3559,-.2972;-.2944,-4.1814,-.7839;2.1182,2.1699,2.3807;2.0266,1.201,2.327;1.2214,2.5094,2.1897;.4756,3.1576,-1.1411;.5189,3.9421,-1.7013;1.4122,2.9205,-.9225;1.6188,-.5695,1.7251;.7202,-.2903,1.4295;1.5285,-1.5216,1.9499;1.2565,-3.298,2.0596;.74,-3.3941,1.2286;.6272,-3.4829,2.7676;-.408,3.037,1.4775;-.9752,3.7467,1.8021;-.193,3.2537,.5438;-3.437,.7925,-2.3427;-3.8771,1.5246,-1.8936;-3.7309,-.018,-1.864;.8356,-1.5092,-1.9956;1.658,-1.187,-1.5716;.2437,-.7282,-1.9825;-.7487,.7546,-1.7928;-1.7,.852,-2.0255;-.3699,1.654,-1.7045;-2.3216,-2.0213,.9008;-1.6215,-2.559,.4754;2.5538,-.5035,.2761;-1.8931,-1.1528,1.0384;3.8363,-.8354,-.5513; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF233/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 CONF233 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 1275.3803764888 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) -0.0437652389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.918654 0.000000 3.638298 3.405452 0.000000 7.269573 4.013495 4.544579 0.000000 6.629433 3.459680 3.875787 0.988188 0.000000 2.809643 4.256202 5.838269 8.172320 7.662244 0.000000 1.845255 4.012116 5.054629 7.827557 7.277606 0.979350 0.000000 7.454399 4.574553 4.438197 0.965112 1.551475 8.602641 8.173861 0.000000 3.069526 4.129016 5.924242 8.136800 7.555982 0.981335 1.538118 8.638517 0.000000 4.181783 0.985483 3.710578 4.292068 3.597765 4.492894 4.291553 4.931584 4.150156 0.000000 4.562186 1.549037 4.642528 4.902040 4.300943 4.262725 4.277439 5.630038 3.818625 0.977889 0.000000 4.345846 3.844280 0.992239 4.479401 3.711577 6.555129 5.791275 4.355639 6.525312 3.941084 4.908026 0.000000 5.013305 4.695764 1.565472 4.735348 4.074416 7.356509 6.551773 4.417400 7.389617 4.857103 5.829998 0.965097 0.000000 4.031053 4.186987 6.205012 8.057198 7.362935 2.821751 3.130571 8.670864 1.851312 3.773841 3.296761 6.556400 7.494941 0.000000 3.474870 3.782727 5.413113 7.565295 6.805167 3.037585 3.035765 8.124624 2.178580 3.306394 3.062147 5.702661 6.635913 0.974672 0.000000 4.398849 3.672601 6.167744 7.466517 6.831689 3.038352 3.433704 8.143892 2.169005 3.253537 2.590211 6.523030 7.477067 0.977705 1.542410 0.000000 4.376323 3.206542 5.869804 6.594106 6.344129 2.721654 3.142502 7.134428 2.997133 3.740355 3.335511 6.600592 7.387900 4.009588 4.273378 3.474268 0.000000 5.101758 4.101844 6.695149 7.228379 7.075157 3.200975 3.735405 7.753893 3.595097 4.667585 4.224926 7.464692 8.215509 4.728810 5.100452 4.205523 0.965019 0.000000 3.677489 3.449841 5.753457 7.137730 6.784998 1.738968 2.229563 7.631474 2.134500 3.897633 3.552976 6.505290 7.305349 3.460247 3.727434 3.145071 0.990628 1.564706 0.000000 2.710100 3.171387 3.702678 6.497315 5.648842 3.838055 3.341077 6.903156 3.349509 2.737487 3.097212 3.884445 4.795997 2.860637 1.913951 3.138965 4.838699 5.771025 4.385470 0.000000 3.047389 2.248769 3.425002 5.624689 4.804130 3.904141 3.497847 6.096321 3.455153 1.752943 2.202040 3.631716 4.590101 2.985274 2.176338 2.944056 4.307643 5.268417 4.039832 0.986369 0.000000 3.153872 3.644811 3.399546 6.449618 5.540693 4.744286 4.152648 6.776289 4.303117 3.176513 3.713666 3.366408 4.227499 3.762988 2.793334 4.049734 5.705938 6.648543 5.291164 0.982449 1.562152 0.000000 4.307991 4.756263 3.242215 6.515775 5.569164 6.399985 5.693396 6.656519 6.051944 4.341947 5.074234 2.760515 3.357255 5.544667 4.572270 5.808941 7.247668 8.191937 6.898302 2.772727 3.119424 1.800475 0.000000 4.174771 4.319554 2.345472 5.744816 4.833256 6.391003 5.643181 5.805750 6.156020 4.058140 4.908025 1.782026 2.395905 5.846739 4.896598 6.000528 6.972099 7.902772 6.704710 2.999537 3.110334 2.155997 0.983056 0.000000 5.149538 5.032220 3.818051 6.447787 5.472280 7.034349 6.403601 6.638541 6.597844 4.482425 5.182142 3.171752 3.735026 5.858874 4.908286 6.049312 7.706905 8.666806 7.432100 3.249321 3.462876 2.308179 0.965155 1.545621 0.000000 5.253441 3.051205 6.257943 6.418429 5.961459 3.856804 4.291122 7.193379 3.326020 2.794309 1.850432 6.638622 7.565179 2.819451 3.165432 1.854904 2.766240 3.432693 3.014468 4.144389 3.513692 4.975329 6.575830 6.537495 6.726409 0.000000 6.212546 3.805475 7.105757 6.775488 6.394091 4.655812 5.177524 7.611517 4.125487 3.528018 2.557059 7.448999 8.366947 3.519973 3.970781 2.550770 3.333791 3.813768 3.715694 5.036306 4.394389 5.834837 7.394234 7.366275 7.467700 0.964781 0.000000 4.969149 2.952754 6.150910 6.408394 6.040293 3.367758 3.853137 7.124662 3.067903 3.017020 2.222603 6.662946 7.553384 3.144914 3.510009 2.294254 1.815215 2.453857 2.199547 4.392585 3.765415 5.267266 6.879196 6.747793 7.141376 0.982322 1.561498 0.000000 6.752859 3.503612 5.228465 2.746637 3.204339 6.897547 6.761247 3.191033 7.060190 4.200858 4.461934 5.657198 6.086505 7.420827 7.198969 6.722498 4.727171 5.097178 5.482760 6.630537 5.717037 6.959804 7.625075 6.908713 7.804605 5.367211 5.654006 4.991332 0.000000 7.235911 3.741110 5.943291 3.161201 3.608009 7.067131 7.053258 3.780586 7.154209 4.313076 4.383721 6.327612 6.828262 7.391213 7.264483 6.605948 4.709465 5.020650 5.555982 6.905473 5.955825 7.298832 8.077057 7.433701 8.190831 5.068192 5.197831 4.743804 0.965052 0.000000 6.838796 3.465539 4.841299 1.761113 2.285636 7.277472 7.058336 2.271074 7.360940 4.033450 4.438752 5.119291 5.505400 7.550868 7.224896 6.880783 5.319881 5.811188 5.997704 6.465659 5.543707 6.668422 7.143269 6.399313 7.242163 5.616035 5.933547 5.386831 0.986144 1.549778 0.000000 2.788557 3.198893 1.715298 5.117195 4.650215 4.758340 3.974964 5.064021 5.093831 3.838590 4.585358 2.706635 3.144106 5.859491 5.239235 5.815091 4.758074 5.468480 4.594170 3.916706 3.637407 4.005998 4.452145 3.736018 5.160130 5.854684 6.732522 5.494751 4.865542 5.605691 4.805546 0.000000 1.819395 3.317139 2.199542 5.881337 5.335474 4.020486 3.158362 5.916861 4.357996 3.845193 4.495206 3.115359 3.660378 5.205883 4.586684 5.291615 4.523203 5.255728 4.165720 3.354232 3.269569 3.539729 4.219297 3.681699 5.016138 5.604245 6.531263 5.255581 5.520211 6.172052 5.521960 0.979839 0.000000 3.081095 2.483518 2.230756 4.599858 4.209675 4.467029 3.835114 4.670659 4.796276 3.280184 3.949844 3.150280 3.694621 5.563288 5.047033 5.370761 3.982644 4.686910 3.975170 3.957547 3.472794 4.212360 4.895655 4.202896 5.504356 5.154898 5.986147 4.735879 3.998779 4.697259 4.039257 0.980015 1.542597 0.000000 4.077407 1.770442 3.681422 4.184397 3.975152 4.316339 4.057329 4.542902 4.575233 2.753533 3.092560 4.410999 5.058446 5.257387 4.987431 4.777117 2.774528 3.431568 3.180871 4.442261 3.692211 4.937058 5.940096 5.343856 6.375410 4.002524 4.682684 3.466126 2.744299 3.223397 3.081464 2.770523 3.100148 1.794303 0.000000 5.046312 2.204556 4.168885 3.566942 3.559758 5.197517 5.009697 3.969219 5.420246 3.118592 3.417206 4.796356 5.371413 5.977487 5.740579 5.389784 3.291093 3.818098 3.896326 5.205989 4.370260 5.644598 6.530788 5.879844 6.868798 4.326028 4.853394 3.826313 1.766736 2.282435 2.215232 3.464892 3.954756 2.505404 0.984239 0.000000 4.075628 2.102499 4.457456 4.999990 4.800194 3.682414 3.615645 5.435458 3.982087 2.981910 3.026958 5.207361 5.908065 4.811012 4.711893 4.292894 1.814657 2.454665 2.321916 4.545465 3.845885 5.200343 6.429318 5.942977 6.883432 3.469775 4.128243 2.765006 3.249159 3.514738 3.757315 3.397653 3.493081 2.475663 0.979944 1.586071 0.000000 5.750567 3.032966 3.191545 2.738454 1.751051 6.988661 6.545987 3.158416 6.730516 2.780989 3.609479 2.793583 3.407905 6.282369 5.596849 5.894208 6.230135 7.099466 6.456583 4.279546 3.539534 4.021709 3.971861 3.371323 3.783703 5.438844 5.991268 5.699494 4.436457 4.775089 3.693653 4.315010 4.758780 4.070140 4.175535 4.147933 4.909704 0.000000 5.202975 3.140793 2.307522 3.160848 2.225714 6.793181 6.230888 3.333006 6.610566 3.028435 3.967524 1.819510 2.445222 6.322799 5.556521 6.058846 6.300029 7.182237 6.417361 4.002452 3.397140 3.629475 3.367253 2.615620 3.341244 5.813100 6.476117 5.986065 4.740351 5.232199 4.047094 3.639388 4.102125 3.587724 4.109314 4.230328 4.905965 0.979944 0.000000 0.990921 3.505779 3.449875 6.941753 6.214079 2.989908 2.167673 7.202070 2.930898 3.554751 3.947131 3.992185 4.771059 3.430186 2.718387 3.809797 4.441962 5.273941 3.803074 1.725750 2.176738 2.211233 3.559943 3.542996 4.335476 4.769780 5.731232 4.661883 6.665452 7.083626 6.656792 3.020721 2.164149 3.238557 4.095054 5.022937 4.138324 5.144328 4.658127 0.000000 5.202326 2.206189 3.267869 3.112161 2.203052 6.158407 5.793967 3.686583 5.856980 1.823805 2.633227 3.094080 3.879316 5.378890 4.750285 4.943420 5.379631 6.267583 5.600206 3.625673 2.779562 3.560118 3.945199 3.463092 3.843296 4.466855 5.042921 4.748931 4.195260 4.438635 3.617876 4.096120 4.407222 3.724506 3.600503 3.666617 4.209802 0.978196 1.538899 4.558292 0.000000 0.965232 4.840501 4.113418 8.068356 7.400310 3.365038 2.421452 8.197184 3.616388 5.040928 5.433345 4.748290 5.320936 4.536614 3.963216 5.053581 5.252315 5.928973 4.485620 3.189062 3.732475 3.471752 4.420010 4.393403 5.321915 6.093120 7.048801 5.844293 7.665577 8.177326 7.723570 3.397745 2.430960 3.868669 5.009147 5.972587 5.021889 6.437023 5.814853 1.561920 5.954361 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:1.8491,1.6281,1.8279;-.3557,-.7643,-.3565;-1.7508,1.8358,1.3436;-4.3136,-1.3965,-.5636;-3.7751,-.6243,-.8637;3.6271,-.4239,1.1053;3.054,.2729,1.4862;-4.8964,-1.047,.1217;3.6972,-.168,.1605;-.2076,-.3416,-1.2343;.4373,-.9284,-1.677;-2.2819,2.3864,.7117;-2.993,2.7819,1.2308;3.4887,.318,-1.6137;2.808,.9965,-1.4518;2.9815,-.4798,-1.8632;2.0407,-2.6018,.7219;2.4269,-3.3912,1.1205;2.6475,-1.8519,.947;1.2655,1.9248,-.8019;.695,1.1337,-.9488;.6616,2.6944,-.8923;-.6155,3.9617,-.8251;-1.2574,3.4593,-.2756;-1.0353,4.04,-1.6907;1.919,-1.9962,-1.9745;2.0092,-2.7167,-2.6098;1.9949,-2.3978,-1.0813;-2.6381,-3.2576,.5647;-2.4096,-3.8832,-.1337;-3.2473,-2.6085,.1406;-.7774,.8614,2.366;.1381,1.1976,2.2723;-.7349,-.0423,1.9893;-.5169,-1.6288,1.1801;-1.2246,-2.284,.9834;.3443,-2.092,1.1158;-2.7805,.6913,-1.4521;-2.6882,1.311,-.6986;1.6668,1.8218,.8734;-1.8896,.2961,-1.5355;2.2285,2.4362,2.195; 0.3474375 0.2738917 0.2096245 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= 7.83D-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= 868 865 868 868 868 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75382520686 -1070.77969101533 -0.025865808471 -1070.77979406511 -0.000103049774 -1070.77981241729 -0.000018352181 -1070.77982230252 -0.000009885233 -1070.77982238196 -0.000000079436 -1070.77982239982 -0.000000017857 -1070.77982240019 -0.000000000374 -1070.77982240 8 1.066995126185e+03 -5.082140456882e+03 1.669014222706e+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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1.88078 1.89945 1.92988 1.95147 1.97352 2.01230 2.03289 2.06338 2.08270 2.09329 2.10594 2.11489 2.14447 2.15528 2.17341 2.21057 2.21671 2.22450 2.23474 2.24164 2.26378 2.26813 2.27911 2.29377 2.30138 2.31951 2.32941 2.34295 2.35016 2.36898 2.38955 2.40714 2.68288 2.72170 2.72666 2.73555 2.74080 2.74634 2.75524 2.76650 2.77644 2.78145 2.78951 2.79466 2.81114 2.82014 2.83383 2.86047 2.86664 2.88376 2.89052 2.90753 2.92738 2.95313 2.96271 3.00133 3.01617 3.03806 3.06752 3.10297 3.11560 3.13002 3.13377 3.14027 3.15199 3.15843 3.16976 3.18507 3.18858 3.20671 3.21288 3.22754 3.24241 3.24757 3.26183 3.26584 3.27421 3.27461 3.28672 3.30517 3.31459 3.32273 3.32436 3.32803 3.33805 3.35171 3.36415 3.36734 3.37628 3.38334 3.39153 3.39607 3.40667 3.40918 3.41692 3.42445 3.42653 3.43260 3.44115 3.45102 3.45400 3.45870 3.46346 3.48078 3.48320 3.48801 3.49482 3.50110 3.50425 3.50989 3.51822 3.52455 3.52900 3.53498 3.53636 3.54532 3.55626 3.56299 3.57255 3.58485 3.59185 3.60317 3.61240 3.62251 3.62763 3.63552 3.63988 3.66703 3.68913 3.71141 3.79160 3.80181 3.81522 3.83725 3.85414 3.85996 3.89363 3.92183 3.93946 3.96693 3.98064 3.99929 4.01355 4.02000 4.02551 4.03825 4.03884 4.06310 4.06761 4.07825 4.09882 4.10711 4.12312 4.12728 4.13673 4.15373 4.16066 4.16817 4.17695 4.19344 4.19530 4.21453 4.21887 4.22142 4.22586 4.23303 4.24376 4.25300 4.26616 4.29095 4.30900 4.31759 4.32231 4.34072 4.34489 4.36608 4.36946 4.37404 4.37852 4.38903 4.39511 4.41906 4.42111 4.43654 4.44792 4.51671 4.62868 4.63957 4.64242 4.64700 4.65111 4.66872 4.67207 4.73284 4.73592 4.75525 4.77328 4.78360 4.80075 4.81325 4.83767 4.84662 4.85681 4.86148 4.87481 4.87728 4.88151 4.89712 4.90042 4.90737 4.90849 4.93539 4.94664 4.96069 5.03056 5.03336 5.04030 5.04721 5.05294 5.08508 5.09040 5.11348 5.12842 5.14177 5.15674 5.16016 5.16686 5.17036 5.17768 5.19081 5.20400 5.21129 5.22135 5.22645 5.23713 5.25454 5.26300 5.27123 5.27394 5.28344 5.28629 5.29130 5.29256 5.29845 5.29998 5.30480 5.30790 5.31767 5.33387 5.34341 5.34514 5.35836 5.36011 5.36941 5.37941 5.38206 5.38568 5.38996 5.39211 5.40479 5.40601 5.41192 5.41496 5.42383 5.43124 5.43818 5.43946 5.44333 5.44616 5.45824 5.46217 5.46703 5.47162 5.47376 5.48548 5.49205 5.50682 5.51474 5.53267 5.54519 5.55374 5.56707 5.57400 5.57772 5.58172 5.58216 5.58726 5.59000 5.59310 5.59706 5.60240 5.60823 5.61197 5.61556 5.62441 5.63067 5.64161 5.65171 5.66501 5.66616 5.67199 5.68547 5.70660 5.70987 5.71410 5.72543 5.73815 5.74085 5.75264 5.76241 5.78229 5.79768 5.80263 5.81808 5.82995 5.86381 5.89341 5.89938 5.91627 5.92865 5.93365 5.95110 5.96939 5.97823 6.00115 6.01673 6.93795 6.94489 6.95056 6.95276 6.97149 6.97410 6.98204 6.98944 6.99121 7.00139 7.00606 7.01198 7.01831 7.02068 7.02687 7.02820 7.03832 7.06087 7.06682 7.07243 7.09001 7.09372 7.10827 7.12703 7.13954 7.15191 7.15987 7.21429 14.36495 14.37017 14.37506 14.37875 14.37985 14.38579 14.38941 14.39265 14.39406 14.39830 14.39980 14.40092 14.40309 14.40486 14.40720 14.40857 14.41187 14.41325 14.41582 14.42691 14.42951 14.43322 14.43987 14.44785 14.44983 14.45707 14.45803 14.46318 14.46412 14.46755 14.47577 14.48108 14.48911 14.49478 14.49557 14.50386 14.50924 14.51198 14.52496 14.53480 14.54741 14.63504 14.66329 14.66942 14.67155 14.67297 14.67783 14.68201 14.68415 14.68640 14.69443 14.69863 14.70611 14.71607 14.72580 14.74356 15.05056 15.05389 15.05581 15.06138 15.06561 15.06945 15.07364 15.07927 15.08291 15.08337 15.08734 15.08866 15.10373 15.11052 50.01303 50.01542 50.02116 50.02612 50.03621 50.04320 50.04913 50.06336 50.07334 50.07771 50.08020 50.10010 50.12845 50.13886 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 -0.822087 0.528073 0.475353 -0.811760 0.509887 -0.831572 0.412326 0.293305 0.405196 -0.872215 0.384636 -0.762785 0.305252 -0.773041 0.356651 0.393975 -0.780788 0.313587 0.483700 -0.936267 0.486458 0.474085 -0.778723 0.467879 0.289768 -0.711394 0.325849 0.410621 -0.788472 0.286978 0.498249 -0.868376 0.432157 0.430093 -0.965088 0.499651 0.445511 -0.862970 0.430897 0.528925 0.401655 0.294819 -0.00000 -1.0782 -3.0535 -0.1078 3.2400 -114.1342 -71.3789 -103.1364 -22.0451 -2.8640 14.1354 -17.9177 24.8376 -6.9199 -22.0451 -2.8640 14.1354 -123.3111 -93.3367 -29.8404 43.7778 30.1262 70.0999 20.5249 0.5340 -19.0187 12.7259 -3707.6097 -2172.5824 -1148.9971 -253.2922 -194.7409 -252.9531 117.3525 14.6275 70.0652 -785.9329 -848.2728 -417.2473 111.0251 80.1948 -77.4993 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF233 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7798224 RMSD=7.588e-09 Dipole=-0.9590456,0.6692109,-0.5072548 Quadrupole=-12.9665427,24.2775565,-11.3110137,-13.4973502,-5.5236379,-0.8065514 PG=C01 [X(H28O14)] 0 2.9817516216 -0.3905960395 -0.6105177196 0 -0.809658581 0.4285519449 -0.0536942512 0 0.1919498811 -2.7020384905 -0.944360069 0 -4.1901385955 -1.500890724 -1.0323413947 0 -3.5086969007 -1.7155087392 -0.3496326681 0 2.9529137515 2.4022039023 -0.3046915671 0 3.0413195897 1.4516256804 -0.5231233829 0 -4.1642403874 -2.237555416 -1.6553142998 0 2.7504760385 2.3960965718 0.6555169675 0 -0.8396225925 0.3317516599 0.9265651548 0 -0.8424569211 1.2517161018 1.2581134305 0 -0.1797270137 -3.3559397275 -0.2972058128 0 -0.2943949904 -4.1813757171 -0.7839486267 0 2.1181732347 2.1698793134 2.3807341093 0 2.0266140619 1.2010042519 2.3270399606 0 1.2214245796 2.5093768121 2.1897109914 0 0.475565126 3.157609265 -1.1410581869 0 0.5189312394 3.9421406076 -1.7013189567 0 1.4122398132 2.9204770677 -0.9225321821 0 1.6188289674 -0.569470482 1.7250953407 0 0.7201513849 -0.2903148624 1.4295035185 0 1.5285274938 -1.5215716629 1.9499397554 0 1.256501117 -3.2979995537 2.0595573571 0 0.7400444216 -3.3940918414 1.2286318223 0 0.6271620312 -3.4828771784 2.767565875 0 -0.4080054625 3.0369953556 1.4774982138 0 -0.9752149233 3.746705694 1.802131079 0 -0.1930017735 3.2537020497 0.543812765 0 -3.4370301302 0.7925105601 -2.3427436431 0 -3.8771266445 1.5245735892 -1.893607072 0 -3.7308587956 -0.018002615 -1.8639806332 0 0.8355612081 -1.5092254258 -1.9956484507 0 1.6580112061 -1.1870251787 -1.5715643442 0 0.2437025098 -0.7282271255 -1.9824650093 0 -0.7486691046 0.7545892279 -1.7927877068 0 -1.7000289395 0.8519959804 -2.0254959752 0 -0.3698666276 1.6540391846 -1.7045322866 0 -2.3216228079 -2.0213127726 0.9007752397 0 -1.6214724301 -2.5590226898 0.4753946787 0 2.5538301784 -0.5034765049 0.2760854325 0 -1.8931067784 -1.1528107949 1.0384152878 0 3.8363263289 -0.8354240161 -0.551325207