Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF14 gas EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6084,3.3058,1.6658;1.7161,2.7574,.4676;-.7087,-.647,-1.6505;2.4419,-1.2983,-2.511;3.0999,-1.5118,-3.1747;2.5629,1.2812,-2.1578;2.7148,1.5305,-1.2297;2.4983,-.3095,-2.3697;1.7081,1.693,-2.3724;2.4192,2.033,.5681;3.1267,2.3946,1.1045;-.8665,.1069,-1.0168;-1.7452,-.0512,-.6092;-.0624,2.3228,-2.2018;-.6112,2.5446,-2.9555;-.4724,1.5318,-1.7692;-.2995,-1.9122,-2.6088;.6521,-1.7617,-2.7519;-.3423,-2.6627,-1.9931;.9594,-.1903,.9837;.2991,-.0658,.261;1.5338,.6075,.9579;-3.1007,-.6298,.3435;-3.9525,-.8333,-.0466;-2.7428,-1.4835,.7311;-.1104,-3.6726,-.3815;.792,-3.2822,-.1812;.0005,-4.6247,-.4054;-2.5974,1.0293,2.6109;-2.9592,.544,1.8524;-1.9143,.437,2.9622;-.5372,-.8909,3.0506;-.0109,-1.0648,3.8323;.0853,-.5819,2.3457;-1.9961,-2.7122,1.4214;-1.3413,-3.0973,.8072;-1.4838,-2.2766,2.1225;2.1587,-2.4792,.0308;2.4337,-2.1662,-.8491;1.8519,-1.6665,.4805;.5673,3.742,.181;.2672,3.4931,-.7076;-1.9447,2.4447,2.0151;-.2113,3.596,.7667;-1.9439,3.9819,2.2537; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372086/Gau-74753.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372086/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 9 10 10 12 12 12 13 14 14 17 17 19 20 20 20 20 23 23 25 26 26 26 27 29 29 29 32 32 35 35 38 38 41 41 43 44 45 10 41 12 17 5 8 18 39 7 8 9 10 14 11 22 13 16 21 23 15 16 18 19 26 21 22 34 40 24 25 35 27 28 36 38 30 31 43 33 34 36 37 39 40 42 44 0.9883 1.6866 0.9567 1.0145 1.5399 0.9974 1.639 0.9586 1.0005 1.8645 1.8749 0.973 1.606 0.9728 1.8899 1.8869 0.9586 1.7228 0.9814 1.6589 1.7381 1.755 0.9583 0.9903 0.9739 0.9717 1.916 0.9869 0.9834 1.665 1.797 0.9587 1.0036 1.5949 1.0033 0.9588 1.8054 1.5994 0.9705 0.97 1.6686 0.9582 0.9899 0.9768 0.9714 0.9735 0.9782 0.9704 0.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 44 5 5 5 8 8 18 7 7 8 6 6 2 2 2 7 7 11 3 3 3 13 13 16 9 9 15 3 3 18 4 17 21 21 21 22 22 34 13 13 24 19 19 19 27 27 28 30 30 31 33 25 25 36 27 27 39 4 2 2 42 1 1 1 4 4 4 4 4 4 6 6 6 7 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 35 35 35 38 38 38 39 41 41 41 44 45 45 8 18 39 18 39 39 8 9 9 10 14 7 11 22 11 22 22 13 16 21 16 21 21 15 16 16 18 19 19 17 26 22 34 40 34 40 40 24 25 25 27 28 36 28 36 36 31 43 43 34 36 37 37 39 40 40 38 42 44 44 128.3354 106.2171 119.7689 106.2095 120.9373 120.9078 108.5447 109.4225 89.7274 112.7035 103.8271 110.7886 162.0131 161.0631 101.7729 107.313 104.8891 121.1402 94.3384 124.3878 106.4857 108.8725 106.6138 122.6421 106.2076 105.0378 122.9213 99.2861 106.9398 102.1577 102.4055 104.8057 163.1961 159.1835 105.6149 106.1129 103.3516 121.2585 111.6526 107.2548 122.3684 102.3954 107.0699 94.1122 121.0894 107.6573 106.6998 110.9604 114.3142 103.8983 106.9153 111.8243 106.9928 110.2002 102.3459 106.0837 106.4383 102.1238 103.7098 162.0324 103.7202 112.5925 105.1874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 4 12 12 12 10 23 26 20 26 20 1 1 10 12 4 12 12 12 10 23 26 20 26 20 1 1 2 3 8 13 16 21 22 25 27 34 36 40 43 44 2 3 8 13 16 21 22 25 27 34 36 40 43 44 41 17 6 23 14 20 20 35 38 32 35 38 29 41 41 17 6 23 14 20 20 35 38 32 35 38 29 41 3 6 3 1 1 1 1 2 1 1 2 6 3 3 3 6 3 1 1 1 1 2 1 1 2 6 3 3 -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 -2 173.055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3416 179.2221 183.664 183.5741 181.2883 178.325 172.0022 174.1724 180.6893 175.7777 175.2782 181.7376 176.8629 182.0546 175.1187 180.7501 193.5765 169.8134 179.1265 167.8578 177.6167 185.4954 170.3486 177.9507 194.6173 182.7404 176.9722 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 44 44 45 45 43 43 45 45 5 5 18 18 39 39 2 2 2 7 7 7 11 11 11 7 7 11 11 22 22 3 3 13 13 21 21 13 13 16 16 21 21 5 8 39 5 8 18 8 9 7 8 6 6 6 6 6 3 3 3 13 13 13 16 16 16 3 3 16 16 21 21 3 19 3 18 17 17 17 21 22 40 21 21 22 22 34 34 13 13 24 24 19 19 27 27 28 28 19 19 28 28 36 36 27 40 1 1 1 1 1 1 1 1 4 4 4 4 4 4 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 4 4 4 4 4 4 6 6 6 6 7 7 7 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 38 38 29 29 29 29 41 41 41 41 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 41 41 41 41 41 41 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 39 39 39 7 7 9 9 10 10 10 14 14 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 18 18 19 19 26 26 26 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 39 39 30 31 30 31 2 42 2 42 7 9 7 9 7 9 21 34 40 21 34 40 21 34 40 42 44 42 44 42 44 9 15 9 15 9 15 18 19 18 19 18 19 17 17 17 38 38 38 10 10 14 14 2 11 22 15 16 22 34 40 22 34 40 22 34 40 24 25 24 25 24 25 4 4 26 26 27 28 36 33 33 33 27 39 27 39 27 39 36 37 36 37 25 37 25 37 25 37 39 40 39 40 39 40 4 4 -73.4083 40.2039 132.8136 -113.5742 -31.4971 79.6791 120.0598 -128.7639 -124.4932 119.761 104.3146 -11.4312 7.939 -107.8067 46.7618 -70.8965 154.7375 -55.5055 -173.1639 52.4701 172.2388 54.5804 -79.7855 18.7552 130.5041 147.1707 -101.0804 -77.6313 34.1176 -60.2934 66.9388 172.5669 -60.2009 51.6832 178.9154 -165.6809 -58.0645 57.9743 165.5907 -53.3452 54.2712 172.3827 -64.6375 45.7979 -168.48 67.7354 -41.8714 -93.104 26.8424 -37.1004 84.1379 -45.0125 -163.7691 61.1901 -163.0093 -45.7783 117.4942 -112.1794 0.116 -129.4825 0.8439 113.1393 2.0365 132.3629 -115.3417 -57.7105 59.6622 73.5052 -169.1221 -167.475 -50.1023 35.7702 -70.7437 -42.5996 63.7313 -37.6271 -149.9468 75.9051 178.7544 -61.5711 70.3481 -51.136 56.5557 -162.4393 -54.7476 58.9648 166.6566 -32.3114 78.744 98.4163 -150.5284 -4.2202 -112.8924 96.6041 -12.0682 -142.0495 109.2783 -22.4205 84.8329 101.0977 -151.6489 -131.2085 -23.9552 59.4275 -47.8724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1467.3682906423 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.32D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 44 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00191 0.00241 0.00293 0.00345 0.00409 0.00445 0.00470 0.00525 0.00542 0.00652 0.00672 0.00721 0.00809 0.00985 0.01138 0.01259 0.01312 0.01423 0.01580 0.01689 0.01859 0.02000 0.02131 0.02423 0.02539 0.02678 0.02728 0.02786 0.02905 0.03127 0.03249 0.03300 0.03428 0.03462 0.03670 0.03739 0.03947 0.04027 0.04099 0.04306 0.04341 0.04507 0.04644 0.04761 0.04871 0.05131 0.05150 0.05210 0.05266 0.05268 0.05519 0.05655 0.05693 0.05896 0.06001 0.06090 0.06343 0.06553 0.06690 0.06856 0.06955 0.07135 0.07317 0.07633 0.07746 0.07844 0.08000 0.08292 0.08371 0.08394 0.08576 0.08666 0.08932 0.09160 0.09310 0.09442 0.09603 0.10065 0.10113 0.10694 0.11137 0.11422 0.12306 0.12459 0.13233 0.14085 0.14491 0.14962 0.15615 0.15840 0.16199 0.17812 0.19071 0.27720 0.35143 0.41275 0.42002 0.43639 0.43786 0.45224 0.45347 0.46469 0.46771 0.47833 0.49000 0.49420 0.49490 0.50060 0.50342 0.50822 0.51346 0.51584 0.51950 0.52908 0.53146 0.53455 0.54049 0.55193 0.55607 0.55772 0.55800 0.55872 0.55915 0.56284 0.57818 0.87685 5.30348 10.56245 -5.32539836e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 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1.85138 1.83898 1.85636 2.18506 1.86604 2.22950 1.85778 2.15502 2.16049 1.88312 1.87334 1.49845 2.03056 1.82174 2.00082 2.83191 2.84154 1.76756 1.87678 1.80260 2.15616 1.58401 2.20779 1.85330 1.92310 1.82088 2.12452 1.90756 1.81276 2.15994 1.73067 1.87134 1.84104 1.86200 1.83615 2.85983 2.77696 1.85259 1.86879 1.82380 2.12418 1.95104 1.82116 2.20837 1.74773 1.87611 1.60555 2.18581 1.79039 1.86970 1.91375 2.04252 1.82246 2.01014 1.99641 1.87366 2.02303 1.84347 1.85439 1.89925 1.83622 1.81341 2.82557 1.85635 1.98434 1.85462 2.96351 3.06858 3.08952 3.18275 3.13743 3.22425 3.13298 2.94542 2.99385 3.12098 3.04832 3.07844 3.13200 3.07243 3.19168 3.06179 3.12259 3.39946 2.90554 3.10240 2.93681 3.07863 3.27112 2.89930 3.11660 3.35293 3.13857 3.18457 -1.07492 1.03412 1.99375 -2.18039 -0.89425 1.11325 2.32835 -1.94733 -2.10876 2.05978 1.82428 -0.29036 0.24703 -1.86761 0.78144 -1.32039 2.69518 -0.98025 -3.08207 0.93350 2.97657 0.87474 -1.39287 0.33621 2.33322 2.62336 -1.66282 -1.26617 0.73084 -1.01350 1.23174 3.02333 -1.01461 0.88884 3.13408 -2.93175 -1.00261 0.97802 2.90716 -0.92900 1.00014 -3.13479 -0.95737 0.90820 -2.91386 1.19732 -0.67829 -1.71864 0.50465 -0.78885 1.45265 -0.78103 -2.87617 1.02894 -2.81701 -0.75870 2.05976 -1.90092 0.00091 -2.26193 0.06057 1.96240 0.04690 2.36940 -2.01196 -1.10157 0.96126 1.20748 -3.01288 -2.98568 -0.92285 0.53632 -1.42862 -0.79912 1.15098 -0.63388 -2.60022 1.29717 -3.10838 -1.00294 1.27889 -0.93125 1.01442 -2.90350 -0.95783 1.00698 2.95265 -0.63395 1.36764 1.71984 -2.56174 0.03582 -1.96762 1.71039 -0.29305 -2.43313 1.84662 -0.46670 1.43361 1.74888 -2.63399 -2.24631 -0.34599 1.08040 -0.86923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000016 0.001784 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.661013e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 9 10 10 12 12 12 13 14 14 17 17 19 20 20 20 20 23 23 25 26 26 26 27 29 29 29 32 32 35 35 38 38 41 41 43 44 45 10 41 12 17 5 8 18 39 7 8 9 10 14 11 22 13 16 21 23 15 16 18 19 26 21 22 34 40 24 25 35 27 28 36 38 30 31 43 33 34 36 37 39 40 42 44 0.988 1.7385 0.9601 1.0081 1.5973 0.9951 1.6823 0.9618 0.9982 1.8745 1.8843 0.9756 1.6509 0.9752 1.8816 1.8841 0.9615 1.7774 0.9798 1.6906 1.784 1.8003 0.9616 0.9917 0.9757 0.9738 1.9151 0.9859 0.9817 1.7019 1.8154 0.9616 1.0001 1.6429 1.0003 0.9619 1.835 1.6486 0.9737 0.9731 1.7068 0.9616 0.9906 0.9776 0.9745 0.9753 0.9797 0.9731 0.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 44 5 5 5 8 8 18 7 7 8 6 6 2 2 2 7 7 11 3 3 3 13 13 16 9 9 15 3 3 18 4 17 21 21 21 22 22 34 13 13 24 19 19 19 27 27 28 30 30 31 33 25 25 36 27 27 39 4 2 2 42 1 1 1 4 4 4 4 4 4 6 6 6 7 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 35 35 35 38 38 38 39 41 41 41 44 45 45 8 18 39 18 39 39 8 9 9 10 14 7 11 22 11 22 22 13 16 21 16 21 21 15 16 16 18 19 19 17 26 22 34 40 34 40 40 24 25 25 27 28 36 28 36 36 31 43 43 34 36 37 37 39 40 40 38 42 44 44 125.2028 106.9187 127.7427 106.4387 123.4752 123.7893 107.8997 107.3376 85.8488 116.3423 104.3795 114.6377 162.2631 162.8061 101.2738 107.529 103.2798 123.5384 90.7566 126.501 106.1825 110.1823 104.3252 121.7246 109.3038 103.8669 123.7583 99.1684 107.2219 105.4862 106.6879 105.2066 163.8588 159.1123 106.1449 107.0768 104.4948 121.708 111.7853 104.3435 126.5256 100.1419 107.4961 91.9881 125.2377 102.5824 107.1262 109.6551 117.0256 104.4181 115.1611 114.4057 107.3567 115.906 105.6297 106.2486 108.8235 105.2067 103.9003 161.8948 106.3633 113.7044 106.2574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 12 4 12 12 12 10 23 26 20 26 20 1 1 10 12 4 12 12 12 10 23 26 20 26 20 1 2 3 8 13 16 21 22 25 27 34 36 40 43 44 2 3 8 13 16 21 22 25 27 34 36 40 43 41 17 6 23 14 20 20 35 38 32 35 38 29 41 41 17 6 23 14 20 20 35 38 32 35 38 29 3 6 3 1 1 1 1 2 1 1 2 6 3 3 3 6 3 1 1 1 1 2 1 1 2 6 3 -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 -2 169.798 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8174 177.0075 182.3647 179.7694 184.7381 179.4976 168.7668 171.5257 178.8148 174.6503 176.3818 179.4483 176.0132 182.8801 175.4273 178.9097 194.7804 166.4691 177.748 168.2624 176.3948 187.4253 166.1222 178.569 192.0994 179.8467 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 44 44 45 45 43 43 45 45 5 5 18 18 39 39 2 2 2 7 7 7 11 11 11 7 7 11 11 22 22 3 3 13 13 21 21 13 13 16 16 21 21 5 8 39 5 8 18 8 9 7 8 6 6 6 6 6 3 3 3 13 13 13 16 16 16 3 3 16 16 21 21 3 19 3 18 17 17 17 21 22 40 21 21 22 22 34 34 13 13 24 24 19 19 27 27 28 28 19 19 28 28 36 36 27 1 1 1 1 1 1 1 1 4 4 4 4 4 4 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 4 4 4 4 4 4 6 6 6 6 7 7 7 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 38 29 29 29 29 41 41 41 41 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 41 41 41 41 41 41 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 39 39 39 7 7 9 9 10 10 10 14 14 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 18 18 19 19 26 26 26 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 39 30 31 30 31 2 42 2 42 7 9 7 9 7 9 21 34 40 21 34 40 21 34 40 42 44 42 44 42 44 9 15 9 15 9 15 18 19 18 19 18 19 17 17 17 38 38 38 10 10 14 14 2 11 22 15 16 22 34 40 22 34 40 22 34 40 24 25 24 25 24 25 4 4 26 26 27 28 36 33 33 33 27 39 27 39 27 39 36 37 36 37 25 37 25 37 25 37 39 40 39 40 39 40 4 -61.6612 59.1848 114.3248 -124.8292 -51.1674 63.8517 133.2708 -111.7101 -120.8301 118.0112 104.5144 -16.6442 14.1506 -107.008 44.7752 -75.6514 154.4211 -56.1615 -176.5881 53.4844 170.5444 50.1178 -79.8097 19.257 133.6784 150.2959 -95.2827 -72.5514 41.87 -58.0683 70.5821 173.2356 -58.114 50.9229 179.5733 -167.9842 -57.4478 56.0366 166.573 -53.2285 57.3079 -179.6054 -54.8482 52.0422 -166.9462 68.6086 -38.8592 -98.4728 28.9125 -45.1888 83.2402 -44.7463 -164.7855 58.9561 -161.4144 -43.4707 118.0142 -108.9123 0.0515 -129.6044 3.4691 112.4329 2.6885 135.762 -115.2742 -63.114 55.0814 69.1748 -172.6298 -171.0619 -52.8666 30.7256 -81.8622 -45.7917 65.9453 -36.3186 -148.9797 74.3272 -178.0868 -57.4507 73.2858 -53.3671 58.1176 -166.3671 -54.8825 57.6888 169.1734 -36.3336 78.353 98.527 -146.7864 2.0562 -112.7359 97.9995 -16.7926 -139.4034 105.8045 -26.7426 82.1362 100.1988 -150.9224 -128.7044 -19.8255 61.9058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0491184092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6084,3.3058,1.6658;1.7161,2.7573,.4676;-.7087,-.647,-1.6505;2.4419,-1.2983,-2.511;3.0999,-1.5118,-3.1747;2.5629,1.2812,-2.1579;2.7148,1.5305,-1.2297;2.4984,-.3095,-2.3697;1.7081,1.693,-2.3724;2.4192,2.033,.5681;3.1267,2.3946,1.1045;-.8665,.1069,-1.0168;-1.7452,-.0512,-.6092;-.0624,2.3228,-2.2018;-.6112,2.5446,-2.9555;-.4724,1.5318,-1.7692;-.2995,-1.9122,-2.6088;.652,-1.7617,-2.7519;-.3423,-2.6627,-1.9931;.9593,-.1904,.9837;.2991,-.0658,.261;1.5338,.6075,.9579;-3.1007,-.6298,.3435;-3.9525,-.8333,-.0466;-2.7428,-1.4835,.7311;-.1104,-3.6726,-.3815;.792,-3.2823,-.1812;.0005,-4.6247,-.4055;-2.5974,1.0294,2.6109;-2.9592,.544,1.8524;-1.9143,.437,2.9622;-.5372,-.8909,3.0506;-.0109,-1.0647,3.8323;.0853,-.5819,2.3457;-1.9961,-2.7122,1.4214;-1.3413,-3.0973,.8072;-1.4838,-2.2766,2.1225;2.1588,-2.4792,.0308;2.4336,-2.1662,-.8491;1.8519,-1.6665,.4805;.5673,3.742,.181;.2672,3.4931,-.7076;-1.9447,2.4447,2.0151;-.2113,3.596,.7667;-1.9439,3.9819,2.2537; 0.000000 3.576099 0.000000 5.237599 4.685701 0.000000 7.419521 5.084090 3.330317 0.000000 8.295046 5.779900 4.192387 0.958611 0.000000 6.009958 3.128817 3.831296 2.606385 3.020423 0.000000 5.497771 2.320213 4.079124 3.117523 3.631433 0.973026 0.000000 6.798640 4.250675 3.303981 1.000471 1.566946 1.606023 2.175403 0.000000 5.468748 3.032896 3.440640 3.083201 3.584939 0.972821 1.531539 2.152842 0.000000 4.364259 1.014499 4.678528 4.536451 5.199758 2.831377 1.889918 3.758247 3.044274 0.000000 4.854494 1.589632 5.617050 5.213301 5.794138 3.492894 2.522785 4.447136 3.820069 0.958596 0.000000 4.240288 3.987252 0.997428 3.892673 4.796736 3.800258 3.859775 3.650473 3.313944 4.125258 5.067405 0.000000 4.057579 4.585617 1.585458 4.764895 5.673607 4.767962 4.772684 4.601505 4.251649 4.803368 5.714325 0.981441 0.000000 4.279628 3.236989 3.088895 4.413588 5.064629 2.824785 3.047265 3.676228 1.886919 3.730308 4.594266 2.638394 3.317207 0.000000 4.788614 4.144834 3.449481 4.928200 5.502206 3.508231 3.881918 4.261258 2.538591 4.675604 5.520682 3.125128 3.678207 0.958335 0.000000 4.029527 3.360765 2.194860 4.129563 4.898981 3.070333 3.232532 3.546318 2.268105 3.751749 4.685678 1.658944 2.339176 0.990334 1.565958 0.000000 6.871181 5.944023 1.639028 2.810961 3.469298 4.312108 4.779149 3.233191 4.133303 5.748771 6.638893 2.632981 3.090593 4.261082 4.481120 3.549120 0.000000 7.092670 5.649758 2.075396 1.864500 2.496603 3.641929 4.172684 2.379884 3.632482 5.342785 6.186306 2.967876 3.641966 4.182851 4.492400 3.616307 0.973911 0.000000 7.114403 6.298396 2.077205 3.143508 3.816970 4.901219 5.245233 3.707940 4.829184 6.019636 6.870626 2.983085 3.271641 4.997721 5.302333 4.202578 0.971654 1.541510 0.000000 4.391079 3.086737 3.151214 3.954636 4.860129 3.821845 3.307921 3.691684 3.920636 2.692086 3.375459 2.724706 3.141870 4.184224 5.046222 3.548888 4.177969 4.064324 4.082751 0.000000 4.120639 3.165562 2.237643 3.714154 4.662541 3.576318 3.256702 3.437555 3.466031 2.999069 3.841919 1.738060 2.221783 3.449812 4.241267 2.696135 3.464491 3.475360 3.498064 0.986877 0.000000 4.201791 2.212579 3.661465 4.060874 4.901314 3.349800 2.651889 3.583947 3.507103 1.722820 2.398439 3.148211 3.693411 3.933720 4.865016 3.509469 4.736121 4.489269 4.787785 0.983449 1.569581 0.000000 4.411943 5.889848 3.114185 6.270254 7.183519 6.479647 6.400214 6.230079 5.991395 6.132812 6.964691 2.717520 1.754976 4.942458 5.211353 4.005591 4.266995 4.994589 4.147459 4.133689 3.447257 4.836027 0.000000 5.055695 6.729834 3.623495 6.868668 7.744784 7.167968 7.172243 6.876423 6.620780 7.013790 7.865087 3.368811 2.408445 5.453329 5.571035 4.546752 4.590589 5.420584 4.491055 5.059812 4.331257 5.760606 0.958720 0.000000 5.009850 6.159230 3.241831 6.117754 7.028003 6.643829 6.535656 6.201863 6.287528 6.248130 7.044836 3.017458 2.200754 5.502240 5.861817 4.527599 4.160328 4.871724 3.817645 3.929618 3.388787 4.765783 1.003606 1.578366 0.000000 7.425256 6.738075 3.335070 4.084879 4.772497 5.902715 5.981139 4.697765 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0.2983317 0.2771078 0.1946756 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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.04D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 -4.62368420e-01 -5.18481403e-02 2.29549645e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001879570 0.000444821 -0.002231879 0.000580929 0.000732093 0.001166440 -0.000920354 0.000115948 -0.000190115 -0.002562113 -0.002547726 0.001691267 0.002431668 -0.000719299 -0.002426644 0.000843606 -0.000838890 -0.000804747 0.000639043 0.001264349 0.002949632 0.001131464 0.000744026 -0.000728252 -0.002487866 0.002160948 -0.000623414 0.000761919 -0.001954993 -0.001924998 0.002468856 0.001147153 0.001692474 0.000422661 0.000739691 0.001249528 -0.000973627 0.000003482 -0.000140895 0.004116029 0.002070957 0.001504275 -0.001981055 0.001062184 -0.002519803 -0.001770712 -0.001506550 0.000027929 -0.001394037 0.000893710 -0.001067667 0.002755413 -0.000394802 -0.000664743 -0.000123401 -0.002762665 0.001481264 -0.000065598 -0.001187597 0.000399672 -0.000374839 0.000716735 -0.001019261 0.000499485 0.000595230 0.000111143 0.000733024 0.002863030 0.001174781 -0.003042168 -0.000388423 -0.001221488 -0.001108208 -0.001070932 -0.000295637 -0.002893302 0.001851161 -0.001089550 0.001149805 -0.000997070 0.000230404 0.000232232 -0.003585690 -0.000001150 -0.000325276 0.002354966 0.000261521 -0.001604807 -0.002337120 -0.002498662 0.002106752 -0.002789024 0.001489033 -0.004813846 -0.000627371 -0.000750694 0.001777726 -0.000672907 0.002997443 0.002572574 0.000585872 -0.000614914 -0.001607646 0.000125708 -0.000000104 0.001800704 -0.001687455 -0.001031010 0.001847769 0.000833630 0.002610703 0.000554347 -0.001555536 0.000942253 0.001160400 0.001224201 -0.002121517 -0.000010622 0.002041397 0.001108424 0.000436386 0.000935456 0.000055465 -0.001185306 -0.000266816 -0.002932227 -0.001058491 -0.001017522 0.001277889 -0.000777600 0.000300931 0.000129720 -0.001821485 0.003100707 0.002348109 0.004813846 0.001622902 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.17623133012 -1147.17623315285 -0.000001822728 -1147.17623316717 -0.000000014315 -1147.17623317051 -0.000000003342 -1147.17623317248 -0.000000001970 -1147.17623317249 -0.000000000009 -1147.17623317 6 1.143475984226e+03 -5.622223731688e+03 1.877482846044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52943.400S Thu Jul 18 09:32:27 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.756888 0.426882 0.442858 -0.777173 0.305488 -0.622386 0.337430 0.417400 0.337950 -0.816074 0.303965 -0.856280 0.442815 -0.733575 0.302068 0.392634 -0.629112 0.344114 0.327345 -0.820106 0.369595 0.465905 -0.755991 0.298199 0.390539 -0.780189 0.429508 0.297494 -0.655346 0.325964 0.355670 -0.755517 0.298784 0.412674 -0.637666 0.376233 0.331947 -0.651393 0.343483 0.358996 -0.697020 0.330100 0.451304 0.445807 0.281563 -0.00000 -19.14196 -19.14027 -19.13833 -19.13770 -19.13674 -19.13500 -19.12957 -19.12700 -19.11809 -19.11672 -19.11620 -19.11498 -19.11283 -19.10993 -19.10737 -1.03933 -1.03329 -1.03082 -1.03040 -1.02569 -1.02521 -1.01948 -1.01156 -1.00860 -1.00306 -1.00134 -0.99755 -0.99715 -0.99501 -0.98781 -0.56242 -0.56043 -0.55544 -0.55470 -0.55263 -0.54955 -0.54078 -0.53847 -0.53212 -0.52951 -0.52872 -0.52831 -0.52610 -0.52504 -0.52165 -0.45152 -0.44677 -0.44366 -0.43899 -0.41894 -0.41765 -0.41480 -0.40482 -0.39539 -0.39281 -0.38979 -0.38769 -0.37217 -0.36915 -0.35442 -0.33906 -0.33730 -0.33587 -0.33515 -0.33359 -0.33357 -0.33086 -0.32855 -0.31807 -0.31723 -0.31688 -0.31204 -0.31184 -0.30897 -0.30801 -0.01112 0.01488 0.01845 0.02270 0.03652 0.03740 0.04425 0.07542 0.07828 0.08802 0.09396 0.09455 0.09794 0.09975 0.10162 0.10562 0.12136 0.12474 0.12695 0.13695 0.14185 0.14487 0.14725 0.15088 0.15472 0.16103 0.16810 0.17202 0.17401 0.18063 0.18541 0.18869 0.19143 0.19621 0.19828 0.20361 0.20739 0.21016 0.21521 0.21602 0.22206 0.22723 0.23233 0.23563 0.24265 0.24403 0.24620 0.24684 0.25115 0.25399 0.25645 0.25736 0.26432 0.26474 0.26932 0.27246 0.27374 0.27764 0.28092 0.28140 0.28513 0.29016 0.29627 0.29797 0.30165 0.30359 0.30547 0.31342 0.31433 0.31775 0.32298 0.32844 0.33726 0.35619 0.36523 0.36984 0.37379 0.38312 0.39770 0.42342 0.43737 0.44811 0.45553 0.45654 0.46752 0.49578 0.49961 0.50440 0.50863 0.51497 0.52540 0.53130 0.53699 0.54403 0.55215 0.55707 0.56986 0.57030 0.57653 0.58392 0.58759 0.58864 0.59509 0.60194 0.61247 0.61615 0.61798 0.62227 0.63946 0.64079 0.64849 0.65062 0.65825 0.66200 0.66590 0.66987 0.68342 0.70087 0.72329 0.73687 0.92326 0.93282 0.95030 0.96457 0.97546 0.98257 0.98345 0.98925 1.00013 1.00347 1.00968 1.01543 1.01714 1.02511 1.03228 1.03263 1.03653 1.03826 1.04589 1.04768 1.05361 1.05668 1.06384 1.06430 1.06851 1.07125 1.08287 1.08464 1.08966 1.09136 1.09531 1.10135 1.10475 1.10787 1.11447 1.11669 1.12734 1.13558 1.13737 1.14627 1.15611 1.16653 1.20183 1.20670 1.23036 1.24138 1.25189 1.26480 1.27155 1.27965 1.28464 1.28817 1.29908 1.30893 1.31018 1.31757 1.32223 1.32712 1.33861 1.34497 1.35393 1.36261 1.36719 1.37023 1.37905 1.38105 1.38713 1.40615 1.41196 1.41939 1.42797 1.43580 1.44805 1.45380 1.46358 1.46844 1.46995 1.48218 1.49108 1.50135 1.50909 1.51510 1.52040 1.52705 1.53772 1.54386 1.55808 1.56694 1.57048 1.57599 1.58803 1.59685 1.60612 1.61095 1.61728 1.62992 1.64366 1.65624 1.67145 1.67912 1.68073 1.70250 1.71367 1.72058 1.73256 1.73452 1.74931 1.75702 1.76379 1.78010 1.79004 1.79805 1.81060 1.81863 1.82642 1.83183 1.83787 1.85194 1.85961 1.90172 2.01679 2.02467 2.02693 2.03962 2.04025 2.05089 2.05609 2.18457 2.19630 2.20320 2.23370 2.24524 2.25026 2.27179 2.28080 2.29661 2.30173 2.32366 2.32750 2.33696 2.34836 2.35444 2.36885 2.38210 2.39094 2.41148 2.41952 2.42827 2.45907 2.46005 2.47014 2.51098 2.51789 2.52191 2.53006 2.53377 2.53540 2.60818 2.62425 2.65473 2.65731 2.67911 2.68152 2.69949 2.70152 2.71467 2.72309 2.73287 2.74432 2.74940 2.76157 2.79173 2.81044 2.81428 2.82465 2.84274 2.87547 2.91052 2.92104 2.92708 3.05920 3.06238 3.06843 3.07977 3.08104 3.08781 3.09002 3.10270 3.12099 3.12382 3.12659 3.12870 3.13681 3.13824 3.14084 3.14598 3.14762 3.15325 3.16116 3.16635 3.16996 3.17417 3.18445 3.18565 3.19094 3.19318 3.20044 3.20686 3.21885 3.22882 3.29497 3.29872 3.30423 3.30905 3.31146 3.31423 3.31920 3.32102 3.33373 3.33943 3.35162 3.35655 3.36987 3.38706 3.39791 3.65913 3.67984 3.68994 3.70041 3.71138 3.72427 3.73049 3.73658 3.74997 3.75522 3.76485 3.77012 3.78048 3.78593 3.80423 3.89612 3.90108 3.90623 3.91021 3.91347 3.92495 3.92764 3.93443 3.93662 3.93783 3.94773 3.95197 3.95413 3.97281 3.98741 4.96537 4.99920 5.00299 5.01184 5.01470 5.02165 5.03059 5.03092 5.03289 5.03832 5.04275 5.04795 5.06903 5.14586 5.16646 5.38122 5.38782 5.39407 5.40965 5.41196 5.42633 5.43819 5.44651 5.46746 5.48300 5.49358 5.50217 5.51136 5.52295 5.56542 5.65008 5.66058 5.66409 5.67029 5.67362 5.68203 5.69007 5.69349 5.70203 5.71127 5.73160 5.74408 5.75117 5.75374 5.76132 49.87697 49.89122 49.90289 49.90660 49.91019 49.91900 49.92053 49.92573 49.93068 49.94211 49.94801 49.95891 49.96410 49.97961 49.98620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.754858 0.405241 0.435388 -0.759664 0.305736 -0.636568 0.344771 0.405086 0.342737 -0.794123 0.305714 -0.830257 0.428687 -0.727449 0.304847 0.383543 -0.635356 0.343113 0.324284 -0.794213 0.364469 0.454708 -0.744638 0.303140 0.377180 -0.759524 0.408590 0.299770 -0.677787 0.349096 0.355602 -0.741634 0.301701 0.395391 -0.640038 0.374208 0.330302 -0.656395 0.342489 0.361748 -0.706499 0.336865 0.438528 0.447390 0.288682 -0.00000 -4.60315422e-01 -4.34246854e-02 7.49990905e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1700 -0.1104 0.1906 1.1906 -95.2925 -102.9461 -84.6763 3.6406 -1.1366 -0.0947 -0.9876 -8.6411 9.6287 3.6406 -1.1366 -0.0947 -55.1702 -32.3225 2.0315 -33.7822 12.0459 5.3116 53.5443 16.1354 -5.0635 -5.7406 -2581.7227 -3067.9450 -893.0056 143.4854 -50.8058 139.9531 -40.5578 8.7659 14.1290 -942.6158 -764.8942 -436.8922 -2.2111 12.5341 -90.9639 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.1762332 5.421E-9 8.438E-6 0.9536865,-3.0050278,2.0513413,-4.1995958,5.3226134,1.2387017 C01 [X(H30O15)] 0.1716776 -0.4190993 -0.1195135 0.000001269 0.000026093 0.000009097 0.000008116 0.000003647 -0.000004992 0.000005729 -0.000012749 -0.000007114 0.000022389 0.000005563 -0.000001352 -0.000005401 -0.000010008 0.000006566 0.000001257 -0.000013021 -0.000003328 -0.000001345 0.000004454 0.000000390 -0.000012479 0.000008648 0.000002441 0.000005973 0.000004138 -0.000003241 -0.000004199 0.000001130 0.000015199 -0.000000618 -0.000005079 -0.000004874 -0.000007017 -0.000011444 -0.000003249 0.000005124 0.000009581 0.000006149 -0.000002513 0.000009316 0.000002338 -0.000004101 -0.000001663 -0.000004859 0.000001822 -0.000002407 0.000002164 -0.000008551 0.000026445 -0.000004009 -0.000013314 -0.000006411 -0.000005376 0.000005427 -0.000010783 0.000008125 0.000002991 0.000000051 -0.000005414 -0.000009456 0.000000800 -0.000002018 -0.000000916 0.000007154 0.000006974 0.000008961 0.000014628 0.000004994 -0.000004751 -0.000005190 0.000000142 0.000000756 -0.000009988 -0.000000909 -0.000007583 0.000005721 -0.000002050 0.000003716 -0.000008469 -0.000004231 0.000003787 -0.000001702 0.000000541 0.000003415 -0.000002736 0.000003934 -0.000003406 -0.000009829 -0.000006551 0.000003392 -0.000002251 0.000006408 -0.000034291 0.000003317 -0.000016117 0.000007369 0.000002637 0.000003716 0.000009593 -0.000003026 0.000003407 -0.000008220 0.000001990 0.000007955 0.000006937 -0.000001838 -0.000004983 0.000006114 0.000010668 -0.000003525 0.000001092 0.000019454 0.000017296 0.000004724 -0.000012800 -0.000009196 0.000011566 -0.000010641 -0.000007657 -0.000008010 0.000014858 -0.000001801 0.000004963 -0.000011257 -0.000002874 0.000004730 -0.000012489 -0.000002273 -0.000001460 -0.000012234 0.000001665 -0.000003584 -0.000002282 0.000002494 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4954,3.4411,1.8761;1.791,2.8226,.4847;-.7391,-.6685,-1.6167;2.5048,-1.3538,-2.5436;3.1665,-1.5509,-3.2131;2.5056,1.2588,-2.1114;2.6984,1.5396,-1.1972;2.5337,-.3665,-2.3998;1.6602,1.6951,-2.3255;2.491,2.1042,.5857;3.2066,2.4693,1.1139;-.9363,.1141,-1.0346;-1.8286,-.0414,-.6609;-.1042,2.3484,-2.2252;-.6199,2.6145,-2.992;-.5464,1.5504,-1.8366;-.245,-2.0004,-2.5179;.7063,-1.8628,-2.6859;-.2908,-2.7717,-1.9252;.9506,-.1355,.9741;.2759,.0103,.2702;1.5356,.6527,.959;-3.2358,-.6355,.2919;-4.1145,-.8307,-.0462;-2.8567,-1.4874,.6533;-.0647,-3.8298,-.3452;.8216,-3.4098,-.1486;.0639,-4.783,-.3292;-2.5343,1.0306,2.4861;-2.933,.5523,1.7376;-1.8938,.4018,2.862;-.5422,-.9356,3.0439;-.0627,-1.1064,3.8598;.1129,-.6007,2.3806;-1.9854,-2.6886,1.3586;-1.3379,-3.1412,.7827;-1.469,-2.2587,2.0644;2.156,-2.4593,.0355;2.4584,-2.1674,-.8446;1.8298,-1.6371,.4569;.5604,3.7767,.1288;.221,3.4766,-.7324;-1.8798,2.56,2.1041;-.1894,3.7061,.7596;-2.0194,4.1018,2.335; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF14 gas EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4954,3.4411,1.8761;1.791,2.8226,.4847;-.7391,-.6685,-1.6167;2.5048,-1.3538,-2.5436;3.1665,-1.5509,-3.2131;2.5056,1.2588,-2.1114;2.6984,1.5396,-1.1972;2.5337,-.3664,-2.3998;1.6602,1.6951,-2.3255;2.491,2.1042,.5857;3.2066,2.4693,1.1139;-.9363,.1141,-1.0346;-1.8286,-.0414,-.6609;-.1042,2.3484,-2.2252;-.6199,2.6145,-2.992;-.5464,1.5504,-1.8366;-.245,-2.0004,-2.5179;.7063,-1.8628,-2.6859;-.2908,-2.7717,-1.9252;.9506,-.1355,.9741;.2759,.0103,.2702;1.5356,.6527,.9589;-3.2358,-.6355,.2919;-4.1145,-.8307,-.0462;-2.8567,-1.4874,.6533;-.0647,-3.8298,-.3452;.8216,-3.4098,-.1486;.0639,-4.783,-.3292;-2.5343,1.0306,2.4861;-2.933,.5523,1.7376;-1.8938,.4018,2.862;-.5422,-.9356,3.0439;-.0627,-1.1064,3.8598;.1129,-.6007,2.3806;-1.9854,-2.6886,1.3586;-1.3379,-3.1412,.7827;-1.469,-2.2587,2.0644;2.156,-2.4593,.0355;2.4584,-2.1674,-.8446;1.8298,-1.6371,.4569;.5604,3.7767,.1288;.221,3.4766,-.7324;-1.8798,2.56,2.1041;-.1894,3.7061,.7596;-2.0194,4.1018,2.335; Optimization 15-agua/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 4 4 4 6 6 6 7 9 10 10 12 12 12 13 14 14 17 17 19 20 20 20 20 23 23 25 26 26 26 27 29 29 29 32 32 35 35 38 38 41 41 43 44 45 10 41 12 17 5 8 18 39 7 8 9 10 14 11 22 13 16 21 23 15 16 18 19 26 21 22 34 40 24 25 35 27 28 36 38 30 31 43 33 34 36 37 39 40 42 44 0.988 1.7385 0.9601 1.0081 1.5973 0.9951 1.6823 0.9618 0.9982 1.8745 1.8843 0.9756 1.6509 0.9752 1.8816 1.8841 0.9615 1.7774 0.9798 1.6906 1.784 1.8003 0.9616 0.9917 0.9757 0.9738 1.9151 0.9859 0.9817 1.7019 1.8154 0.9616 1.0001 1.6429 1.0003 0.9619 1.835 1.6486 0.9737 0.9731 1.7068 0.9616 0.9906 0.9776 0.9745 0.9753 0.9797 0.9731 0.9823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 43 44 5 5 5 8 8 18 7 7 8 6 6 2 2 2 7 7 11 3 3 3 13 13 16 9 9 15 3 3 18 4 17 21 21 21 22 22 34 13 13 24 19 19 19 27 27 28 30 30 31 33 25 25 36 27 27 39 4 2 2 42 1 1 1 4 4 4 4 4 4 6 6 6 7 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 35 35 35 38 38 38 39 41 41 41 44 45 45 8 18 39 18 39 39 8 9 9 10 14 7 11 22 11 22 22 13 16 21 16 21 21 15 16 16 18 19 19 17 26 22 34 40 34 40 40 24 25 25 27 28 36 28 36 36 31 43 43 34 36 37 37 39 40 40 38 42 44 44 125.2028 106.9187 127.7427 106.4387 123.4752 123.7893 107.8997 107.3376 85.8488 116.3423 104.3795 114.6377 162.2631 162.8061 101.2738 107.529 103.2798 123.5384 90.7566 126.501 106.1825 110.1823 104.3252 121.7246 109.3038 103.8669 123.7583 99.1684 107.2219 105.4862 106.6879 105.2066 163.8588 159.1123 106.1449 107.0768 104.4948 121.708 111.7853 104.3435 126.5256 100.1419 107.4961 91.9881 125.2377 102.5824 107.1262 109.6551 117.0256 104.4181 115.1611 114.4057 107.3567 115.906 105.6297 106.2486 108.8235 105.2067 103.9003 161.8948 106.3633 113.7044 106.2574 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 12 4 12 12 12 10 23 26 20 26 20 1 1 10 12 4 12 12 12 10 23 26 20 26 20 1 1 2 3 8 13 16 21 22 25 27 34 36 40 43 44 2 3 8 13 16 21 22 25 27 34 36 40 43 44 41 17 6 23 14 20 20 35 38 32 35 38 29 41 41 17 6 23 14 20 20 35 38 32 35 38 29 41 3 6 3 1 1 1 1 2 1 1 2 6 3 3 3 6 3 1 1 1 1 2 1 1 2 6 3 3 -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 -2 169.798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8174 177.0075 182.3647 179.7694 184.7381 179.4976 168.7668 171.5257 178.8148 174.6503 176.3818 179.4483 176.0132 182.8801 175.4273 178.9097 194.7804 166.4691 177.748 168.2624 176.3948 187.4253 166.1222 178.569 192.0994 179.8467 182.4478 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 44 44 45 45 43 43 45 45 5 5 18 18 39 39 2 2 2 7 7 7 11 11 11 7 7 11 11 22 22 3 3 13 13 21 21 13 13 16 16 21 21 5 8 39 5 8 18 8 9 7 8 6 6 6 6 6 3 3 3 13 13 13 16 16 16 3 3 16 16 21 21 3 19 3 18 17 17 17 21 22 40 21 21 22 22 34 34 13 13 24 24 19 19 27 27 28 28 19 19 28 28 36 36 27 40 1 1 1 1 1 1 1 1 4 4 4 4 4 4 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 4 4 4 4 4 4 6 6 6 6 7 7 7 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 38 38 29 29 29 29 41 41 41 41 6 6 6 6 6 6 20 20 20 20 20 20 20 20 20 41 41 41 41 41 41 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 39 39 39 7 7 9 9 10 10 10 14 14 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 18 18 19 19 26 26 26 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 39 39 30 31 30 31 2 42 2 42 7 9 7 9 7 9 21 34 40 21 34 40 21 34 40 42 44 42 44 42 44 9 15 9 15 9 15 18 19 18 19 18 19 17 17 17 38 38 38 10 10 14 14 2 11 22 15 16 22 34 40 22 34 40 22 34 40 24 25 24 25 24 25 4 4 26 26 27 28 36 33 33 33 27 39 27 39 27 39 36 37 36 37 25 37 25 37 25 37 39 40 39 40 39 40 4 4 -61.6612 59.1848 114.3248 -124.8292 -51.1674 63.8517 133.2708 -111.7101 -120.8301 118.0112 104.5144 -16.6442 14.1506 -107.008 44.7752 -75.6514 154.4211 -56.1615 -176.5881 53.4844 170.5444 50.1178 -79.8097 19.257 133.6784 150.2959 -95.2827 -72.5514 41.87 -58.0683 70.5821 173.2356 -58.114 50.9229 179.5733 -167.9842 -57.4478 56.0366 166.573 -53.2285 57.3079 -179.6054 -54.8482 52.0422 -166.9462 68.6086 -38.8592 -98.4728 28.9125 -45.1888 83.2402 -44.7463 -164.7855 58.9561 -161.4144 -43.4707 118.0142 -108.9123 0.0515 -129.6044 3.4691 112.4329 2.6885 135.762 -115.2742 -63.114 55.0814 69.1748 -172.6298 -171.0619 -52.8666 30.7256 -81.8622 -45.7917 65.9453 -36.3186 -148.9797 74.3272 -178.0868 -57.4507 73.2858 -53.3671 58.1176 -166.3671 -54.8825 57.6888 169.1734 -36.3336 78.353 98.527 -146.7864 2.0562 -112.7359 97.9995 -16.7926 -139.4034 105.8045 -26.7426 82.1362 100.1988 -150.9224 -128.7044 -19.8255 61.9058 -49.8003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00033 0.00043 0.00053 0.00060 0.00092 0.00100 0.00171 0.00181 0.00215 0.00230 0.00244 0.00272 0.00283 0.00312 0.00353 0.00409 0.00448 0.00470 0.00487 0.00510 0.00563 0.00612 0.00635 0.00665 0.00669 0.00716 0.00751 0.00776 0.00813 0.00855 0.00875 0.00956 0.01002 0.01018 0.01075 0.01114 0.01144 0.01186 0.01198 0.01258 0.01285 0.01324 0.01379 0.01405 0.01435 0.01468 0.01530 0.01550 0.01600 0.01623 0.01687 0.01736 0.01793 0.01835 0.01885 0.01938 0.01969 0.02045 0.02097 0.02198 0.02249 0.02283 0.02353 0.02412 0.02515 0.02556 0.02661 0.02704 0.02723 0.02790 0.02882 0.02981 0.03119 0.03291 0.03872 0.04060 0.04292 0.04510 0.04635 0.05050 0.05257 0.05417 0.05566 0.05985 0.06308 0.06866 0.07601 0.08658 0.09434 0.09465 0.10255 0.12698 0.14074 0.24212 0.24966 0.34522 0.37398 0.38130 0.39411 0.39967 0.40542 0.41414 0.42368 0.44287 0.44688 0.44741 0.45496 0.45629 0.46422 0.46768 0.47253 0.47431 0.47883 0.48130 0.48284 0.48428 0.48892 0.49229 0.54010 0.54083 0.54127 0.54187 0.54197 0.54285 0.54685 0.58099 1.91137 4.61203 Angle between quadratic step and forces= 87.80 degrees. 1 2 3 0.00186991 0.00003657 0.00000000 0.00001766 0.00001323 0.00001323 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 1.86699 3.28532 1.81428 1.90506 3.01855 1.88049 3.17916 1.81752 1.88633 3.54229 3.56082 1.84353 3.11969 1.84283 3.55573 3.56049 1.81695 3.35873 1.85164 3.19469 3.37128 3.40200 1.81721 1.87396 1.84387 1.84021 3.61896 1.86313 1.85513 3.21608 3.43054 1.81707 1.88987 3.10470 1.89030 1.81778 3.46773 3.11547 1.83997 1.83886 3.22541 1.81720 1.87202 1.84743 1.84160 1.84305 1.85139 1.83898 1.85635 2.18520 1.86608 2.22953 1.85771 2.15505 2.16053 1.88320 1.87340 1.49834 2.03056 1.82177 2.00080 2.83203 2.84150 1.76756 1.87674 1.80257 2.15615 1.58400 2.20786 1.85323 1.92304 1.82082 2.12449 1.90771 1.81282 2.15999 1.73081 1.87137 1.84108 1.86205 1.83620 2.85987 2.77703 1.85258 1.86884 1.82378 2.12421 1.95102 1.82114 2.20829 1.74781 1.87616 1.60549 2.18581 1.79040 1.86970 1.91384 2.04248 1.82244 2.00994 1.99676 1.87373 2.02294 1.84359 1.85439 1.89933 1.83620 1.81340 2.82560 1.85639 1.98452 1.85454 2.96353 3.06859 3.08936 3.18287 3.13757 3.22429 3.13282 2.94554 2.99369 3.12091 3.04822 3.07844 3.13196 3.07201 3.19186 3.06178 3.12256 3.39956 2.90543 3.10229 2.93673 3.07867 3.27119 2.89938 3.11662 3.35277 3.13892 3.18431 -1.07619 1.03297 1.99534 -2.17868 -0.89304 1.11442 2.32601 -1.94971 -2.10888 2.05968 1.82412 -0.29050 0.24697 -1.86764 0.78147 -1.32037 2.69516 -0.98020 -3.08204 0.93348 2.97656 0.87472 -1.39294 0.33610 2.33313 2.62316 -1.66300 -1.26626 0.73077 -1.01348 1.23189 3.02353 -1.01428 0.88877 3.13415 -2.93188 -1.00265 0.97802 2.90725 -0.92901 1.00021 -3.13471 -0.95728 0.90831 -2.91376 1.19745 -0.67822 -1.71867 0.50462 -0.78869 1.45282 -0.78097 -2.87605 1.02898 -2.81721 -0.75871 2.05974 -1.90088 0.00090 -2.26202 0.06055 1.96232 0.04692 2.36949 -2.01191 -1.10155 0.96135 1.20733 -3.01296 -2.98559 -0.92270 0.53626 -1.42877 -0.79922 1.15096 -0.63388 -2.60019 1.29725 -3.10820 -1.00270 1.27908 -0.93143 1.01434 -2.90365 -0.95788 1.00686 2.95263 -0.63414 1.36752 1.71962 -2.56191 0.03589 -1.96761 1.71041 -0.29309 -2.43305 1.84664 -0.46675 1.43355 1.74880 -2.63409 -2.24631 -0.34602 1.08046 -0.86918 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00005 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00010 0.00004 -0.00008 -0.00000 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00001 -0.00002 -0.00010 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00003 -0.00000 -0.00000 -0.00003 0.00007 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00034 0.00001 -0.00004 0.00039 0.00006 -0.00068 -0.00001 -0.00000 0.00099 -0.00010 0.00002 0.00005 -0.00003 0.00004 0.00111 -0.00001 0.00005 -0.00000 -0.00050 0.00009 -0.00055 0.00001 0.00004 -0.00003 0.00006 -0.00059 -0.00000 0.00001 0.00007 0.00060 0.00001 0.00006 -0.00027 -0.00000 0.00001 0.00029 0.00026 -0.00000 0.00002 0.00039 0.00002 0.00004 0.00000 0.00004 0.00002 -0.00005 -0.00000 0.00000 -0.00155 -0.00014 -0.00015 0.00009 0.00002 -0.00058 -0.00034 0.00015 0.00071 0.00011 -0.00005 0.00052 0.00005 -0.00066 0.00002 0.00004 0.00038 0.00011 -0.00018 -0.00028 0.00018 0.00056 0.00035 -0.00060 -0.00016 -0.00020 -0.00044 -0.00076 -0.00001 -0.00002 -0.00018 -0.00014 -0.00076 0.00009 0.00003 -0.00011 -0.00003 -0.00028 0.00018 0.00022 0.00020 -0.00047 -0.00008 0.00061 -0.00001 -0.00028 -0.00005 0.00007 -0.00014 -0.00007 0.00293 -0.00214 -0.00009 0.00024 -0.00038 -0.00003 -0.00053 0.00005 0.00001 -0.00026 -0.00008 -0.00148 0.00063 -0.00049 -0.00005 0.00032 -0.00103 -0.00121 -0.00014 0.00125 -0.00005 0.00016 0.00083 0.00011 0.00026 0.00106 0.00199 -0.00062 0.00010 -0.00015 -0.00004 0.00048 -0.00002 -0.00013 0.00009 0.00032 -0.00014 0.00027 0.00045 -0.00182 0.00358 0.01215 0.01279 -0.01337 -0.01273 -0.01197 -0.01192 0.01862 0.01867 0.00072 0.00018 0.00080 0.00027 0.00004 -0.00050 0.00034 0.00038 0.00032 0.00039 0.00042 0.00037 0.00082 0.00085 0.00080 0.00160 0.00153 0.00199 0.00193 0.00177 0.00170 0.00007 -0.00070 -0.00031 -0.00108 0.00063 -0.00014 -0.00037 -0.00059 -0.00017 -0.00039 -0.00029 -0.00052 -0.00150 -0.00170 -0.00133 -0.00177 -0.00157 -0.00143 -0.00014 0.00058 -0.00136 -0.00089 -0.00055 -0.00069 -0.00020 0.00124 0.00035 0.00062 0.00016 0.00037 0.00094 0.00048 0.00069 -0.00008 -0.00054 -0.00033 0.00017 -0.00020 0.00079 0.00042 -0.00029 -0.00066 0.00146 0.00172 0.00079 0.00063 -0.00056 -0.00097 -0.00037 -0.00029 -0.00056 -0.00028 0.00023 -0.00038 0.00011 -0.00050 0.00010 -0.00051 0.00076 0.00056 0.00061 0.00042 -0.00061 -0.00028 0.00000 0.00034 -0.00019 0.00015 -0.00000 -0.00016 0.00027 0.00010 0.00012 -0.00004 0.00101 0.00116 0.00001 0.00034 0.00001 -0.00004 0.00039 0.00006 -0.00068 -0.00001 -0.00000 0.00099 -0.00010 0.00002 0.00005 -0.00003 0.00004 0.00111 -0.00001 0.00005 -0.00000 -0.00050 0.00009 -0.00055 0.00001 0.00004 -0.00003 0.00006 -0.00059 -0.00000 0.00001 0.00007 0.00060 0.00001 0.00006 -0.00027 -0.00000 0.00001 0.00029 0.00026 -0.00000 0.00002 0.00039 0.00002 0.00004 0.00000 0.00004 0.00002 -0.00005 -0.00000 0.00000 -0.00167 -0.00026 -0.00027 0.00009 0.00002 -0.00058 -0.00034 0.00015 0.00071 0.00011 -0.00005 0.00052 0.00005 -0.00066 0.00002 0.00004 0.00038 0.00011 -0.00018 -0.00028 0.00018 0.00056 0.00035 -0.00060 -0.00016 -0.00020 -0.00044 -0.00076 -0.00001 -0.00002 -0.00018 -0.00014 -0.00076 0.00009 0.00003 -0.00011 -0.00003 -0.00028 0.00018 0.00022 0.00020 -0.00047 -0.00008 0.00061 -0.00001 -0.00028 -0.00005 0.00007 -0.00014 -0.00006 0.00293 -0.00214 -0.00009 0.00024 -0.00038 -0.00003 -0.00053 0.00005 0.00001 -0.00026 -0.00008 -0.00148 0.00063 -0.00049 -0.00005 0.00032 -0.00103 -0.00121 -0.00014 0.00125 -0.00005 0.00016 0.00083 0.00011 0.00026 0.00106 0.00199 -0.00062 0.00010 -0.00015 -0.00004 0.00049 -0.00002 -0.00013 0.00009 0.00032 -0.00014 0.00027 0.00045 -0.00182 0.00358 0.01215 0.01279 -0.01337 -0.01273 -0.01197 -0.01192 0.01863 0.01867 0.00072 0.00018 0.00080 0.00027 0.00004 -0.00050 0.00034 0.00038 0.00032 0.00039 0.00042 0.00037 0.00082 0.00085 0.00080 0.00159 0.00153 0.00199 0.00193 0.00177 0.00170 0.00007 -0.00070 -0.00031 -0.00108 0.00063 -0.00014 -0.00037 -0.00059 -0.00017 -0.00039 -0.00029 -0.00052 -0.00150 -0.00170 -0.00133 -0.00177 -0.00157 -0.00143 -0.00014 0.00058 -0.00136 -0.00089 -0.00055 -0.00069 -0.00020 0.00124 0.00035 0.00062 0.00016 0.00037 0.00094 0.00048 0.00069 -0.00008 -0.00054 -0.00033 0.00017 -0.00020 0.00079 0.00042 -0.00029 -0.00066 0.00146 0.00172 0.00079 0.00063 -0.00056 -0.00097 -0.00037 -0.00029 -0.00056 -0.00028 0.00023 -0.00038 0.00011 -0.00050 0.00010 -0.00051 0.00076 0.00056 0.00061 0.00042 -0.00061 -0.00028 0.00000 0.00034 -0.00019 0.00015 -0.00000 -0.00016 0.00027 0.00010 0.00012 -0.00004 0.00101 0.00116 1.86699 3.28566 1.81429 1.90502 3.01894 1.88056 3.17848 1.81751 1.88633 3.54328 3.56072 1.84354 3.11975 1.84279 3.55577 3.56160 1.81694 3.35878 1.85164 3.19418 3.37136 3.40145 1.81722 1.87401 1.84384 1.84026 3.61837 1.86312 1.85514 3.21615 3.43113 1.81708 1.88993 3.10443 1.89030 1.81779 3.46801 3.11574 1.83997 1.83889 3.22580 1.81723 1.87206 1.84744 1.84164 1.84307 1.85134 1.83898 1.85635 2.18353 1.86582 2.22926 1.85779 2.15507 2.15995 1.88286 1.87355 1.49905 2.03067 1.82172 2.00132 2.83207 2.84085 1.76758 1.87677 1.80295 2.15627 1.58382 2.20758 1.85341 1.92360 1.82117 2.12390 1.90755 1.81262 2.15955 1.73006 1.87137 1.84106 1.86188 1.83606 2.85912 2.77712 1.85261 1.86873 1.82375 2.12393 1.95120 1.82136 2.20849 1.74733 1.87608 1.60611 2.18580 1.79012 1.86965 1.91391 2.04234 1.82238 2.01287 1.99462 1.87364 2.02318 1.84320 1.85435 1.89880 1.83625 1.81341 2.82533 1.85631 1.98303 1.85517 2.96304 3.06854 3.08969 3.18183 3.13636 3.22415 3.13407 2.94549 2.99385 3.12174 3.04833 3.07871 3.13302 3.07400 3.19124 3.06188 3.12242 3.39952 2.90592 3.10227 2.93660 3.07876 3.27151 2.89924 3.11689 3.35322 3.13710 3.18789 -1.06404 1.04576 1.98197 -2.19141 -0.90501 1.10250 2.34464 -1.93104 -2.10817 2.05987 1.82492 -0.29023 0.24701 -1.86814 0.78181 -1.31999 2.69548 -0.97982 -3.08162 0.93385 2.97738 0.87557 -1.39214 0.33769 2.33466 2.62515 -1.66107 -1.26450 0.73247 -1.01342 1.23119 3.02322 -1.01536 0.88940 3.13401 -2.93225 -1.00325 0.97786 2.90686 -0.92930 0.99970 -3.13621 -0.95898 0.90698 -2.91553 1.19587 -0.67965 -1.71881 0.50520 -0.79006 1.45192 -0.78152 -2.87674 1.02878 -2.81597 -0.75835 2.06035 -1.90072 0.00127 -2.26109 0.06102 1.96302 0.04684 2.36895 -2.01224 -1.10138 0.96115 1.20812 -3.01254 -2.98588 -0.92335 0.53772 -1.42704 -0.79843 1.15159 -0.63444 -2.60116 1.29688 -3.10849 -1.00326 1.27880 -0.93120 1.01396 -2.90355 -0.95838 1.00696 2.95212 -0.63338 1.36808 1.72023 -2.56149 0.03528 -1.96789 1.71042 -0.29275 -2.43323 1.84679 -0.46675 1.43338 1.74907 -2.63399 -2.24619 -0.34606 1.08147 -0.86802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000016 0.017843 0.001872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.976832e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1454.1366422963 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0479740503 0.000000 3.622036 0.000000 5.446138 4.796415 0.000000 7.650213 5.207904 3.442614 0.000000 8.517834 5.890122 4.310576 0.961792 0.000000 6.055591 3.113797 3.806231 2.648114 3.089521 0.000000 5.536184 2.301832 4.107139 3.197167 3.719426 0.975553 0.000000 7.001046 4.363737 3.378766 0.998204 1.569979 1.650870 2.259723 0.000000 5.537068 3.030766 3.441749 3.171263 3.686965 0.975182 1.541169 2.240226 0.000000 4.398215 1.008113 4.792962 4.663697 5.314781 2.826462 1.881613 3.875452 3.054906 0.000000 4.861541 1.588907 5.733381 5.337245 5.906546 3.515578 2.542443 4.565187 3.849729 0.961487 0.000000 4.455715 4.133097 0.995114 4.033952 4.934695 3.783680 3.907648 3.759760 3.302632 4.281635 5.227545 0.000000 4.321464 4.755718 1.579192 4.903586 5.808932 4.751818 4.825091 4.707396 4.237675 4.981677 5.899812 0.979847 0.000000 4.466498 3.340716 3.142501 4.540370 5.184465 2.830449 3.092884 3.789431 1.884130 3.833525 4.703828 2.664934 3.336443 0.000000 5.014749 4.235969 3.561440 5.070753 5.633542 3.518852 3.922784 4.379744 2.547214 4.768444 5.614446 3.191122 3.734813 0.961626 0.000000 4.273055 3.531319 2.238090 4.271278 5.029763 3.078152 3.307217 3.671305 2.264674 3.924244 4.861562 1.690556 2.358000 0.991659 1.572509 0.000000 7.104965 6.035075 1.682340 2.824824 3.510442 4.284029 4.789478 3.225622 4.162103 5.827990 6.714320 2.673827 3.129566 4.360933 4.654318 3.628109 0.000000 7.334229 5.760436 2.158453 1.874500 2.535280 3.648554 4.214392 2.379149 3.701169 5.442948 6.281549 3.055058 3.720784 4.313245 4.679673 3.733740 0.975734 0.000000 7.382354 6.437171 2.172424 3.194930 3.886061 4.909040 5.296414 3.740049 4.890631 6.149540 6.995433 3.088312 3.379023 5.132265 5.500661 4.330516 0.973796 1.548804 0.000000 4.425851 3.113840 3.138767 4.034109 4.944380 3.725900 3.252011 3.734088 3.839528 2.745915 3.448825 2.767272 3.225871 4.185460 5.075338 3.603194 4.135420 4.054547 4.110549 0.000000 4.181705 3.201675 2.247538 3.840042 4.788163 3.493156 3.218821 3.516934 3.390025 3.064465 3.917680 1.784004 2.301848 3.440667 4.269205 2.736111 3.476726 3.525954 3.588881 0.985925 0.000000 4.219374 2.235726 3.681602 4.151275 4.992204 3.276443 2.605342 3.649175 3.448127 1.777362 2.473160 3.220985 3.797864 3.962726 4.909666 3.599343 4.722076 4.505630 4.835321 0.981691 1.572906 0.000000 4.707137 6.104469 3.142812 6.442812 7.356114 6.505962 6.493351 6.372212 6.021032 6.355223 7.198658 2.758499 1.800262 5.004644 5.309384 4.067136 4.324722 5.090579 4.260507 4.270961 3.570607 4.987036 0.000000 5.366823 6.964460 3.726397 7.094040 7.972529 7.242691 7.304748 7.067821 6.702354 7.255765 8.113898 3.459867 2.495215 5.562119 5.723571 4.648286 4.738273 5.592310 4.681794 5.213405 4.481382 5.927439 0.961552 0.000000 5.257227 6.340800 3.210570 6.243626 7.157643 6.628653 6.591396 6.295606 6.277228 6.442227 7.254777 3.016962 2.207972 5.529537 5.926007 4.556919 4.140183 4.897586 3.857716 4.052868 3.493238 4.895457 1.000074 1.582066 0.000000 7.736107 6.956084 3.473599 4.191137 4.884572 5.968237 6.098475 4.792543 6.117337 6.527698 7.246373 4.097582 4.190899 6.458119 6.988846 5.603873 2.846128 3.153206 1.915072 4.052111 3.904009 4.935065 4.545947 5.048343 3.778768 0.000000 7.510139 6.339011 3.479362 3.577114 4.283109 5.337004 5.396112 4.154664 5.612643 5.807739 6.468850 4.036504 4.316514 6.190835 6.815798 5.415160 2.955974 2.973939 2.191124 3.463833 3.488565 4.270853 4.934892 5.570259 4.227082 1.000306 0.000000 8.656244 7.841602 4.385395 4.756113 5.328180 6.755839 6.904309 5.467515 6.964141 7.359469 8.034685 5.047783 5.116105 7.381098 7.891864 6.538857 3.553719 3.807126 2.592018 4.907608 4.835294 5.776896 5.336227 5.758479 4.511732 0.961929 1.578805 0.000000 2.694749 5.091636 4.789859 7.508314 8.464280 6.825600 6.419267 7.176946 6.417629 5.478851 6.075418 3.973534 3.398657 5.462412 6.015226 4.786154 6.282380 6.754491 6.241017 3.973645 3.721310 4.363326 2.842999 3.517708 3.131070 6.143209 6.157970 6.962374 0.000000 3.229698 5.388920 4.189875 7.178514 8.132475 6.700156 6.426596 6.917198 6.237939 5.758093 6.462144 3.444437 2.706485 5.189598 5.654407 4.412138 5.643713 6.216521 5.607710 4.017226 3.569868 4.537038 1.895424 2.547668 2.311277 5.636350 5.775202 6.458993 0.973670 0.000000 3.219987 5.009003 4.747401 7.186779 8.144136 6.695058 6.233849 6.919560 6.419777 5.225624 5.774564 4.022851 3.551275 5.733386 6.386576 5.021103 6.118232 6.532111 5.963036 3.455912 3.402702 3.930079 3.079302 3.861084 3.061740 5.615883 5.564629 6.395181 0.973085 1.538427 0.000000 4.629070 5.110577 4.672488 6.378030 7.299595 6.378242 5.883544 6.278559 6.371978 4.948177 5.419676 4.229922 4.022511 6.224216 7.003022 5.477210 5.670684 5.937161 5.303474 2.674483 3.042682 3.344757 3.862529 4.724560 3.372853 4.482244 4.263063 5.152468 2.854045 3.104242 1.910135 0.000000 5.164075 5.501281 5.535479 6.903289 7.787855 6.916968 6.340184 6.816996 7.005274 5.248721 5.569015 5.119402 4.968865 6.997460 7.816811 6.304033 6.442637 6.633961 6.024217 3.208775 3.774499 3.750150 4.797942 5.634755 4.270003 5.009838 4.706839 5.575039 3.544394 3.936221 2.573599 0.961623 0.000000 4.379198 4.257887 4.087709 5.525918 6.443395 5.418552 4.905797 5.363594 5.460056 4.024181 4.538843 3.643596 3.651474 5.473399 6.303941 4.779802 5.107146 5.254981 4.839022 1.701874 2.203152 2.369877 3.946836 4.879890 3.547950 4.229494 3.845774 4.983698 3.111224 3.319685 2.294256 0.990631 1.573033 0.000000 6.170973 6.737812 3.806095 6.096701 6.981158 6.913119 6.807920 6.319843 6.788162 6.603535 7.322658 3.831888 3.333253 6.461723 6.993928 5.499888 4.304662 4.927989 3.696208 3.909748 3.685365 4.870460 2.629906 3.155708 1.642935 2.809686 3.266648 3.381526 3.924939 3.397795 3.437869 2.827738 3.529345 3.131546 0.000000 6.674325 6.741315 3.497156 5.387451 6.227752 6.519790 6.490101 5.728618 6.483739 6.497175 7.227727 3.749839 3.454526 6.380088 6.920427 5.431228 3.659284 4.224262 2.926771 3.782572 3.577524 4.762503 3.181434 3.706156 2.249096 1.835043 2.367031 2.428343 4.662280 4.134992 4.145469 3.257385 3.903152 3.333444 0.977620 0.000000 5.702962 6.240374 4.075787 6.151616 7.059769 6.753265 6.513991 6.287395 6.685422 6.074781 6.717054 3.939299 3.531734 6.441174 7.073628 5.529725 4.750016 5.239647 4.191449 3.398651 3.378155 4.327305 2.982983 3.673285 2.124072 3.201001 3.386585 3.801455 3.483155 3.186215 2.809759 1.889136 2.555157 2.313241 0.974534 1.561606 0.000000 7.178762 5.313455 3.784017 2.827605 3.521351 4.307577 4.219539 3.233208 4.804064 4.608678 5.153409 4.162954 4.712600 5.773522 6.528020 5.185080 3.534899 3.140647 3.151026 2.781011 3.112677 3.304844 5.697668 6.479099 5.143257 2.637216 1.648637 3.148019 6.339021 6.153429 5.707505 4.318849 4.623569 3.623254 4.353660 3.637374 4.158948 0.000000 7.381727 5.206974 3.614849 1.884305 2.547833 3.653198 3.731458 2.380768 4.212999 4.504815 5.088719 4.094582 4.788762 5.372714 6.079007 4.882089 3.183715 2.559879 3.015078 3.116093 3.278499 3.472389 6.005163 6.754806 5.563796 3.062491 2.169518 3.583381 6.800543 6.567471 6.267476 5.063756 5.441715 4.284608 4.987252 4.243558 4.888187 0.975299 0.000000 6.233728 4.459974 3.440553 3.088438 3.906800 3.929238 3.685383 3.204845 4.344431 3.801498 4.380699 3.597608 4.144850 5.178667 5.997685 4.589801 3.644985 3.345170 3.384993 1.815361 2.272342 2.362637 5.166274 6.019811 4.692937 3.006679 2.127247 3.692279 5.502675 5.396105 4.879241 3.579307 3.929711 2.778971 4.058835 3.521677 3.721828 0.979714 1.539526 0.000000 2.718772 1.597349 4.949305 6.102840 6.807657 3.891312 3.366680 5.239653 3.400915 2.594894 3.111650 4.124083 4.572627 2.832494 3.533164 3.169233 6.405356 6.304636 6.915527 4.021431 3.779776 3.376304 5.822804 6.566056 6.297805 7.646886 7.196567 8.586330 4.761759 5.018825 4.988341 5.649760 6.176797 4.942930 7.056431 7.203337 6.655117 6.437544 6.315269 5.570334 0.000000 3.122731 2.091507 4.345810 5.641759 6.332974 3.469866 3.179035 4.785235 2.789804 2.962146 3.652125 3.568895 4.072165 1.899186 2.560450 2.349104 5.779523 5.706287 6.381680 4.061048 3.608848 3.544519 5.468835 6.149810 6.002845 7.322319 6.937174 8.270988 4.892149 4.959874 5.181423 5.857624 6.494085 5.131044 6.873895 6.965727 6.600921 6.290406 6.072413 5.491220 0.973146 0.000000 0.987968 4.020768 5.056590 7.492896 8.404642 6.220553 5.735904 6.951907 5.735919 4.649511 5.182753 4.089519 3.796743 4.684046 5.249810 4.280915 6.695759 7.013838 6.869290 4.068615 3.809371 4.076053 3.915866 4.595037 4.409162 7.079821 6.928975 7.976150 1.706812 2.296602 2.287494 3.859023 4.452770 3.746669 5.302336 5.877363 4.836356 6.764617 7.061404 5.838709 3.366987 3.646836 0.000000 1.738519 2.185897 5.008649 6.616059 7.394653 4.636246 4.106403 5.829499 4.121010 3.127452 3.631528 4.084054 4.330001 3.280185 3.930844 3.393329 6.580991 6.609617 7.012846 4.012877 3.756989 3.512599 5.324386 6.052977 5.839402 7.617519 7.244487 8.562408 3.954417 4.293076 4.271284 5.185405 5.726014 4.611685 6.669079 6.942981 6.238479 6.636021 6.639456 5.720032 0.982337 1.564367 2.445163 0.000000 0.960076 4.424878 6.325449 8.604220 9.467254 6.951898 6.426506 7.944506 6.407168 5.234016 5.609614 5.331898 5.116455 5.247652 5.705066 5.107020 7.996030 8.259313 8.269352 5.350444 5.125643 5.140791 5.300559 5.864206 5.896482 8.597396 8.406149 9.506734 3.117677 3.713545 3.739470 5.297197 5.768800 5.163552 6.860312 7.438740 6.389994 8.109822 8.334485 7.160932 3.410031 3.849598 1.565214 2.446952 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0874,.9559,-.0193;2.421,-2.0054,1.2349;-.9931,-.1963,-1.6071;-2.5632,-2.825,-.0333;-3.0915,-3.6283,-.058;-.0047,-3.5078,-.0119;.5124,-3.1995,.7558;-1.6082,-3.1153,-.0204;.4962,-3.1884,-.7853;1.651,-2.1869,1.8597;2.0191,-2.514,2.6855;-.0419,.0114,-1.4012;.1097,.9295,-1.7081;1.4797,-2.1015,-1.969;1.5799,-2.2876,-2.9072;.9528,-1.2651,-1.8903;-2.6141,-.6098,-1.7854;-2.7276,-1.4404,-1.2861;-3.1281,.0557,-1.2943;.0047,-.0457,1.3651;.045,-.037,.38;.6149,-.7571,1.657;.143,2.7206,-1.886;.0256,3.2171,-2.7011;-.6037,2.9727,-1.2703;-3.6426,1.2212,.1355;-3.3641,.5536,.8264;-4.5453,1.4821,.3414;2.256,2.9325,.0042;1.6498,2.9419,-.7577;1.6693,2.926,.7805;.2244,2.5498,1.9719;.2353,2.7567,2.9109;.192,1.5633,1.887;-1.6594,3.2043,-.0329;-2.3913,2.5593,.0305;-1.1349,3.1027,.7821;-2.6864,-.633,1.7487;-2.7594,-1.4814,1.2732;-1.7252,-.4435,1.7456;3.4312,-1.6818,.0405;2.9421,-1.8466,-.7845;3.4205,1.6848,-.0102;3.7164,-.7423,.0081;4.9501,1.3676,-.1091; 0.2983317 0.2771078 0.1946756 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.04D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17623317248 -1147.17623317 1 1.143475984406e+03 -5.622223714082e+03 1.877482828258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13761 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.06% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.70D+01 1.29D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.45D+00 1.72D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.47D-02 1.77D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.27D-05 1.35D-03. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.05D-07 3.00D-05. 84 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 7.92D-11 4.96D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 5.71D-14 1.71D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.96D-15 3.23D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.61D-15 2.85D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.40D-15 3.79D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 1.10D-15 2.36D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 2.15D-15 3.24D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 2.43D-15 3.72D-09. 2 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 5.75D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 784 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.955 -0.605 136.814 -0.633 -0.559 126.145 160.367 -0.522 156.830 -0.512 -1.090 156.781 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18832.500S Thu Jul 18 09:52:47 2024 -19.14196 -19.14027 -19.13833 -19.13770 -19.13674 -19.13500 -19.12957 -19.12700 -19.11809 -19.11672 -19.11620 -19.11498 -19.11283 -19.10993 -19.10737 -1.03933 -1.03329 -1.03082 -1.03040 -1.02569 -1.02521 -1.01948 -1.01156 -1.00860 -1.00306 -1.00134 -0.99755 -0.99715 -0.99501 -0.98781 -0.56242 -0.56043 -0.55544 -0.55470 -0.55263 -0.54955 -0.54077 -0.53847 -0.53212 -0.52951 -0.52872 -0.52831 -0.52610 -0.52504 -0.52165 -0.45152 -0.44677 -0.44366 -0.43899 -0.41894 -0.41765 -0.41480 -0.40482 -0.39539 -0.39281 -0.38979 -0.38769 -0.37217 -0.36915 -0.35442 -0.33906 -0.33730 -0.33587 -0.33515 -0.33359 -0.33357 -0.33086 -0.32855 -0.31807 -0.31723 -0.31688 -0.31204 -0.31184 -0.30897 -0.30801 -0.01112 0.01488 0.01845 0.02270 0.03652 0.03740 0.04425 0.07542 0.07828 0.08802 0.09396 0.09455 0.09794 0.09975 0.10162 0.10562 0.12136 0.12474 0.12695 0.13695 0.14185 0.14487 0.14725 0.15088 0.15472 0.16103 0.16810 0.17202 0.17401 0.18063 0.18541 0.18869 0.19143 0.19621 0.19828 0.20361 0.20739 0.21016 0.21521 0.21602 0.22206 0.22723 0.23233 0.23563 0.24265 0.24403 0.24620 0.24684 0.25115 0.25399 0.25645 0.25736 0.26432 0.26474 0.26932 0.27246 0.27374 0.27764 0.28092 0.28140 0.28513 0.29016 0.29627 0.29797 0.30165 0.30359 0.30547 0.31342 0.31433 0.31775 0.32298 0.32844 0.33726 0.35619 0.36523 0.36984 0.37379 0.38312 0.39770 0.42342 0.43737 0.44811 0.45553 0.45654 0.46752 0.49578 0.49961 0.50440 0.50863 0.51497 0.52540 0.53130 0.53699 0.54403 0.55215 0.55707 0.56986 0.57030 0.57653 0.58392 0.58759 0.58864 0.59509 0.60194 0.61247 0.61615 0.61798 0.62227 0.63946 0.64079 0.64849 0.65062 0.65825 0.66200 0.66590 0.66987 0.68342 0.70087 0.72329 0.73687 0.92326 0.93282 0.95030 0.96457 0.97546 0.98257 0.98345 0.98925 1.00013 1.00347 1.00968 1.01543 1.01714 1.02511 1.03228 1.03263 1.03653 1.03826 1.04589 1.04768 1.05361 1.05668 1.06384 1.06430 1.06851 1.07125 1.08287 1.08464 1.08966 1.09136 1.09531 1.10135 1.10475 1.10787 1.11447 1.11669 1.12734 1.13558 1.13737 1.14627 1.15611 1.16653 1.20183 1.20670 1.23036 1.24138 1.25189 1.26480 1.27155 1.27965 1.28464 1.28817 1.29908 1.30893 1.31018 1.31757 1.32223 1.32712 1.33861 1.34497 1.35393 1.36261 1.36719 1.37023 1.37905 1.38105 1.38713 1.40615 1.41196 1.41939 1.42797 1.43580 1.44805 1.45380 1.46358 1.46844 1.46995 1.48218 1.49108 1.50135 1.50909 1.51510 1.52040 1.52705 1.53772 1.54386 1.55808 1.56694 1.57048 1.57599 1.58803 1.59685 1.60612 1.61095 1.61728 1.62992 1.64366 1.65624 1.67145 1.67912 1.68073 1.70250 1.71367 1.72058 1.73256 1.73452 1.74931 1.75702 1.76379 1.78010 1.79004 1.79805 1.81060 1.81863 1.82642 1.83183 1.83787 1.85194 1.85961 1.90172 2.01679 2.02467 2.02693 2.03962 2.04025 2.05089 2.05609 2.18457 2.19630 2.20320 2.23370 2.24524 2.25026 2.27179 2.28080 2.29661 2.30173 2.32366 2.32750 2.33696 2.34836 2.35444 2.36885 2.38210 2.39094 2.41148 2.41952 2.42827 2.45907 2.46005 2.47014 2.51098 2.51789 2.52191 2.53006 2.53377 2.53540 2.60818 2.62425 2.65473 2.65731 2.67911 2.68152 2.69949 2.70152 2.71467 2.72309 2.73287 2.74432 2.74940 2.76157 2.79173 2.81044 2.81428 2.82465 2.84274 2.87547 2.91052 2.92104 2.92708 3.05920 3.06238 3.06843 3.07977 3.08104 3.08781 3.09002 3.10270 3.12099 3.12382 3.12659 3.12870 3.13681 3.13824 3.14084 3.14598 3.14762 3.15325 3.16116 3.16635 3.16996 3.17417 3.18445 3.18565 3.19094 3.19318 3.20044 3.20686 3.21885 3.22882 3.29497 3.29872 3.30423 3.30905 3.31146 3.31423 3.31920 3.32102 3.33373 3.33943 3.35162 3.35655 3.36987 3.38706 3.39791 3.65913 3.67984 3.68994 3.70041 3.71138 3.72427 3.73049 3.73658 3.74997 3.75522 3.76485 3.77012 3.78048 3.78593 3.80423 3.89612 3.90108 3.90623 3.91021 3.91347 3.92495 3.92764 3.93443 3.93662 3.93783 3.94773 3.95197 3.95413 3.97281 3.98741 4.96537 4.99920 5.00299 5.01184 5.01470 5.02165 5.03059 5.03092 5.03289 5.03832 5.04275 5.04795 5.06903 5.14586 5.16646 5.38122 5.38782 5.39407 5.40965 5.41196 5.42633 5.43819 5.44651 5.46746 5.48300 5.49358 5.50217 5.51136 5.52295 5.56542 5.65008 5.66058 5.66409 5.67029 5.67362 5.68203 5.69007 5.69349 5.70203 5.71127 5.73160 5.74408 5.75117 5.75374 5.76132 49.87697 49.89122 49.90289 49.90660 49.91019 49.91900 49.92053 49.92573 49.93068 49.94211 49.94801 49.95891 49.96410 49.97961 49.98620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.754858 0.405241 0.435388 -0.759664 0.305736 -0.636568 0.344771 0.405086 0.342737 -0.794123 0.305714 -0.830257 0.428687 -0.727449 0.304847 0.383543 -0.635356 0.343113 0.324284 -0.794213 0.364469 0.454707 -0.744638 0.303140 0.377180 -0.759524 0.408590 0.299770 -0.677787 0.349096 0.355602 -0.741634 0.301701 0.395391 -0.640038 0.374208 0.330302 -0.656395 0.342489 0.361748 -0.706499 0.336865 0.438528 0.447390 0.288682 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.027648 -0.048842 0.050940 -0.083168 0.033818 -0.039060 0.032041 0.024963 -0.064318 -0.051164 0.026911 -0.044542 0.064471 0.047842 0.077756 -0.00000 -4.60315348e-01 -4.34247944e-02 7.49988051e-02 1.40954607e+02 -6.05219164e-01 1.36814223e+02 -6.33095518e-01 -5.58659309e-01 1.26145316e+02 -1.2718 0.0006 0.0008 0.0009 2.2219 3.3614 23.1055 46.1537 50.4481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1035 46.1535 50.4479 55.8099 60.1215 61.8077 64.8663 68.3132 78.7396 78.8972 82.1935 84.0962 87.2047 95.7186 98.8985 105.5853 120.9580 154.7521 166.7343 174.2703 177.0273 180.0131 181.4370 193.2343 195.4974 203.8555 207.3212 211.8344 229.3659 233.9915 246.0793 254.8637 280.1254 296.5104 307.9041 313.7133 316.2672 322.5415 328.9541 330.2584 332.5032 341.9582 349.3824 350.8595 358.7009 362.6973 454.6590 466.3358 474.5570 487.4051 495.0102 506.6997 530.5207 548.0266 557.2465 583.9366 600.6660 606.9776 623.7953 633.1708 642.4477 655.9119 674.1924 693.1361 705.1097 718.8328 744.1048 765.1322 777.0030 794.4120 798.9277 811.7408 830.6804 862.2362 891.1493 904.5706 950.5979 955.4912 995.8876 1044.8288 1064.1514 1068.0017 1080.2864 1116.2882 1639.3574 1646.9591 1653.0689 1657.8473 1659.2724 1661.1924 1666.1074 1693.1089 1695.8309 1698.4895 1712.8166 1719.6836 1725.5715 1728.1846 1742.6198 2982.7160 3111.6105 3137.6741 3161.4355 3209.6684 3278.5321 3311.7402 3348.6842 3424.6606 3483.4698 3494.7438 3542.0122 3554.6684 3565.9110 3596.7718 3606.2565 3628.9696 3633.0922 3635.6734 3643.8613 3670.2963 3673.5017 3689.0053 3876.7836 3879.0097 3882.5659 3882.6242 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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6.737812 3.806095 6.096701 6.981158 6.913119 6.807920 6.319843 6.788162 6.603535 7.322658 3.831888 3.333253 6.461723 6.993928 5.499888 4.304662 4.927989 3.696208 3.909748 3.685365 4.870460 2.629906 3.155708 1.642935 2.809686 3.266648 3.381526 3.924939 3.397795 3.437869 2.827738 3.529345 3.131546 0.000000 6.674325 6.741315 3.497156 5.387451 6.227752 6.519790 6.490101 5.728618 6.483739 6.497175 7.227727 3.749839 3.454526 6.380088 6.920427 5.431228 3.659284 4.224262 2.926771 3.782572 3.577524 4.762503 3.181434 3.706156 2.249096 1.835043 2.367031 2.428343 4.662280 4.134992 4.145469 3.257385 3.903152 3.333444 0.977620 0.000000 5.702962 6.240374 4.075787 6.151616 7.059769 6.753265 6.513991 6.287395 6.685422 6.074781 6.717054 3.939299 3.531734 6.441174 7.073628 5.529725 4.750016 5.239647 4.191449 3.398651 3.378155 4.327305 2.982983 3.673285 2.124072 3.201001 3.386585 3.801455 3.483155 3.186215 2.809759 1.889136 2.555157 2.313241 0.974534 1.561606 0.000000 7.178762 5.313455 3.784017 2.827605 3.521351 4.307577 4.219539 3.233208 4.804064 4.608678 5.153409 4.162954 4.712600 5.773522 6.528020 5.185080 3.534899 3.140647 3.151026 2.781011 3.112677 3.304844 5.697668 6.479099 5.143257 2.637216 1.648637 3.148019 6.339021 6.153429 5.707505 4.318849 4.623569 3.623254 4.353660 3.637374 4.158948 0.000000 7.381727 5.206974 3.614849 1.884305 2.547833 3.653198 3.731458 2.380768 4.212999 4.504815 5.088719 4.094582 4.788762 5.372714 6.079007 4.882089 3.183715 2.559879 3.015078 3.116093 3.278499 3.472389 6.005163 6.754806 5.563796 3.062491 2.169518 3.583381 6.800543 6.567471 6.267476 5.063756 5.441715 4.284608 4.987252 4.243558 4.888187 0.975299 0.000000 6.233728 4.459974 3.440553 3.088438 3.906800 3.929238 3.685383 3.204845 4.344431 3.801498 4.380699 3.597608 4.144850 5.178667 5.997685 4.589801 3.644985 3.345170 3.384993 1.815361 2.272342 2.362637 5.166274 6.019811 4.692937 3.006679 2.127247 3.692279 5.502675 5.396105 4.879241 3.579307 3.929711 2.778971 4.058835 3.521677 3.721828 0.979714 1.539526 0.000000 2.718772 1.597349 4.949305 6.102840 6.807657 3.891312 3.366680 5.239653 3.400915 2.594894 3.111650 4.124083 4.572627 2.832494 3.533164 3.169233 6.405356 6.304636 6.915527 4.021431 3.779776 3.376304 5.822804 6.566056 6.297805 7.646886 7.196567 8.586330 4.761759 5.018825 4.988341 5.649760 6.176797 4.942930 7.056431 7.203337 6.655117 6.437544 6.315269 5.570334 0.000000 3.122731 2.091507 4.345810 5.641759 6.332974 3.469866 3.179035 4.785235 2.789804 2.962146 3.652125 3.568895 4.072165 1.899186 2.560450 2.349104 5.779523 5.706287 6.381680 4.061048 3.608848 3.544519 5.468835 6.149810 6.002845 7.322319 6.937174 8.270988 4.892149 4.959874 5.181423 5.857624 6.494085 5.131044 6.873895 6.965727 6.600921 6.290406 6.072413 5.491220 0.973146 0.000000 0.987968 4.020768 5.056590 7.492896 8.404642 6.220553 5.735904 6.951907 5.735919 4.649511 5.182753 4.089519 3.796743 4.684046 5.249810 4.280915 6.695759 7.013838 6.869290 4.068615 3.809371 4.076053 3.915866 4.595037 4.409162 7.079821 6.928975 7.976150 1.706812 2.296602 2.287494 3.859023 4.452770 3.746669 5.302336 5.877363 4.836356 6.764617 7.061404 5.838709 3.366987 3.646836 0.000000 1.738519 2.185897 5.008649 6.616059 7.394653 4.636246 4.106403 5.829499 4.121010 3.127452 3.631528 4.084054 4.330001 3.280185 3.930844 3.393329 6.580991 6.609617 7.012846 4.012877 3.756989 3.512599 5.324386 6.052977 5.839402 7.617519 7.244487 8.562408 3.954417 4.293076 4.271284 5.185405 5.726014 4.611685 6.669079 6.942981 6.238479 6.636021 6.639456 5.720032 0.982337 1.564367 2.445163 0.000000 0.960076 4.424878 6.325449 8.604220 9.467254 6.951898 6.426506 7.944506 6.407168 5.234016 5.609614 5.331898 5.116455 5.247652 5.705066 5.107020 7.996030 8.259313 8.269352 5.350444 5.125643 5.140791 5.300559 5.864206 5.896482 8.597396 8.406149 9.506734 3.117677 3.713545 3.739470 5.297197 5.768800 5.163552 6.860312 7.438740 6.389994 8.109822 8.334485 7.160932 3.410031 3.849598 1.565214 2.446952 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0874,.9559,-.0193;2.421,-2.0054,1.2349;-.9931,-.1963,-1.6071;-2.5632,-2.825,-.0333;-3.0915,-3.6283,-.058;-.0047,-3.5078,-.0119;.5124,-3.1995,.7558;-1.6082,-3.1153,-.0204;.4962,-3.1884,-.7853;1.651,-2.1869,1.8597;2.0191,-2.514,2.6855;-.0419,.0114,-1.4012;.1097,.9295,-1.7081;1.4797,-2.1015,-1.969;1.5799,-2.2876,-2.9072;.9528,-1.2651,-1.8903;-2.6141,-.6098,-1.7854;-2.7276,-1.4404,-1.2861;-3.1281,.0557,-1.2943;.0047,-.0457,1.3651;.045,-.037,.38;.6149,-.7571,1.657;.143,2.7206,-1.886;.0256,3.2171,-2.7011;-.6037,2.9727,-1.2703;-3.6426,1.2212,.1355;-3.3641,.5536,.8264;-4.5453,1.4821,.3414;2.256,2.9325,.0042;1.6498,2.9419,-.7577;1.6693,2.926,.7805;.2244,2.5498,1.9719;.2353,2.7567,2.9109;.192,1.5633,1.887;-1.6594,3.2043,-.0329;-2.3913,2.5593,.0305;-1.1349,3.1027,.7821;-2.6864,-.633,1.7487;-2.7594,-1.4814,1.2732;-1.7252,-.4435,1.7456;3.4312,-1.6818,.0405;2.9421,-1.8466,-.7845;3.4205,1.6848,-.0102;3.7164,-.7423,.0081;4.9501,1.3676,-.1091; 0.2983317 0.2771078 0.1946756 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.04D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17623317251 -1147.17623317 1 1.143475984285e+03 -5.622223711905e+03 1.877482826201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT152.900S Thu Jul 18 09:52:57 2024 -19.14196 -19.14027 -19.13833 -19.13770 -19.13674 -19.13500 -19.12957 -19.12699 -19.11809 -19.11672 -19.11620 -19.11498 -19.11283 -19.10993 -19.10737 -1.03933 -1.03329 -1.03082 -1.03040 -1.02569 -1.02521 -1.01948 -1.01156 -1.00860 -1.00306 -1.00134 -0.99755 -0.99715 -0.99501 -0.98781 -0.56242 -0.56043 -0.55544 -0.55470 -0.55263 -0.54955 -0.54078 -0.53847 -0.53212 -0.52951 -0.52872 -0.52831 -0.52610 -0.52504 -0.52165 -0.45152 -0.44677 -0.44366 -0.43899 -0.41894 -0.41765 -0.41480 -0.40482 -0.39539 -0.39281 -0.38979 -0.38769 -0.37217 -0.36915 -0.35442 -0.33906 -0.33730 -0.33587 -0.33515 -0.33359 -0.33357 -0.33086 -0.32855 -0.31807 -0.31723 -0.31688 -0.31204 -0.31184 -0.30897 -0.30801 -0.01112 0.01488 0.01845 0.02270 0.03652 0.03740 0.04425 0.07542 0.07828 0.08802 0.09396 0.09455 0.09794 0.09975 0.10162 0.10562 0.12136 0.12474 0.12695 0.13695 0.14185 0.14487 0.14725 0.15088 0.15472 0.16103 0.16810 0.17202 0.17401 0.18063 0.18541 0.18869 0.19143 0.19621 0.19828 0.20361 0.20739 0.21016 0.21521 0.21602 0.22206 0.22723 0.23233 0.23563 0.24265 0.24403 0.24620 0.24684 0.25115 0.25399 0.25645 0.25736 0.26432 0.26474 0.26932 0.27246 0.27374 0.27764 0.28092 0.28140 0.28513 0.29016 0.29627 0.29797 0.30165 0.30359 0.30547 0.31342 0.31433 0.31775 0.32298 0.32844 0.33726 0.35619 0.36523 0.36984 0.37379 0.38312 0.39770 0.42342 0.43737 0.44811 0.45553 0.45654 0.46752 0.49578 0.49961 0.50440 0.50863 0.51497 0.52540 0.53130 0.53699 0.54403 0.55215 0.55707 0.56986 0.57030 0.57653 0.58392 0.58759 0.58864 0.59509 0.60194 0.61247 0.61615 0.61798 0.62227 0.63946 0.64079 0.64849 0.65062 0.65825 0.66200 0.66590 0.66987 0.68342 0.70087 0.72329 0.73687 0.92326 0.93282 0.95030 0.96457 0.97546 0.98257 0.98345 0.98925 1.00013 1.00347 1.00968 1.01543 1.01714 1.02511 1.03228 1.03263 1.03653 1.03826 1.04589 1.04768 1.05361 1.05668 1.06384 1.06430 1.06851 1.07125 1.08287 1.08464 1.08966 1.09136 1.09531 1.10135 1.10475 1.10787 1.11447 1.11669 1.12734 1.13558 1.13737 1.14627 1.15611 1.16653 1.20183 1.20670 1.23036 1.24138 1.25189 1.26480 1.27155 1.27965 1.28464 1.28817 1.29908 1.30893 1.31018 1.31757 1.32223 1.32712 1.33861 1.34497 1.35393 1.36261 1.36719 1.37023 1.37905 1.38105 1.38713 1.40615 1.41196 1.41939 1.42797 1.43580 1.44805 1.45380 1.46358 1.46844 1.46995 1.48218 1.49108 1.50135 1.50909 1.51510 1.52040 1.52705 1.53772 1.54386 1.55808 1.56694 1.57048 1.57599 1.58803 1.59685 1.60612 1.61095 1.61728 1.62992 1.64366 1.65624 1.67145 1.67912 1.68073 1.70250 1.71367 1.72058 1.73256 1.73452 1.74931 1.75702 1.76379 1.78010 1.79004 1.79805 1.81060 1.81863 1.82642 1.83183 1.83787 1.85194 1.85961 1.90172 2.01679 2.02467 2.02693 2.03962 2.04025 2.05089 2.05609 2.18457 2.19630 2.20320 2.23370 2.24524 2.25026 2.27179 2.28080 2.29661 2.30173 2.32366 2.32750 2.33696 2.34836 2.35444 2.36885 2.38210 2.39094 2.41148 2.41952 2.42827 2.45907 2.46005 2.47014 2.51098 2.51789 2.52191 2.53006 2.53377 2.53540 2.60818 2.62425 2.65473 2.65731 2.67911 2.68152 2.69949 2.70152 2.71467 2.72309 2.73287 2.74432 2.74940 2.76157 2.79173 2.81044 2.81428 2.82465 2.84274 2.87547 2.91052 2.92104 2.92708 3.05920 3.06238 3.06843 3.07977 3.08104 3.08781 3.09002 3.10270 3.12099 3.12382 3.12659 3.12870 3.13681 3.13824 3.14084 3.14598 3.14762 3.15325 3.16116 3.16635 3.16996 3.17417 3.18445 3.18565 3.19094 3.19318 3.20044 3.20686 3.21885 3.22882 3.29497 3.29872 3.30423 3.30905 3.31146 3.31423 3.31920 3.32102 3.33373 3.33943 3.35162 3.35655 3.36987 3.38706 3.39791 3.65913 3.67984 3.68994 3.70041 3.71138 3.72427 3.73049 3.73658 3.74997 3.75522 3.76485 3.77012 3.78048 3.78593 3.80423 3.89612 3.90108 3.90623 3.91021 3.91347 3.92495 3.92764 3.93443 3.93662 3.93783 3.94773 3.95197 3.95413 3.97281 3.98741 4.96537 4.99920 5.00299 5.01184 5.01470 5.02165 5.03059 5.03092 5.03289 5.03832 5.04275 5.04795 5.06903 5.14586 5.16646 5.38122 5.38782 5.39407 5.40965 5.41196 5.42633 5.43819 5.44651 5.46746 5.48300 5.49358 5.50217 5.51136 5.52295 5.56542 5.65008 5.66058 5.66409 5.67029 5.67362 5.68203 5.69007 5.69349 5.70203 5.71127 5.73160 5.74408 5.75117 5.75374 5.76132 49.87697 49.89122 49.90289 49.90660 49.91019 49.91900 49.92053 49.92573 49.93068 49.94210 49.94801 49.95891 49.96410 49.97961 49.98620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.754858 0.405241 0.435388 -0.759664 0.305736 -0.636568 0.344771 0.405086 0.342738 -0.794123 0.305714 -0.830257 0.428687 -0.727449 0.304847 0.383543 -0.635356 0.343113 0.324284 -0.794213 0.364469 0.454708 -0.744638 0.303140 0.377180 -0.759524 0.408590 0.299770 -0.677787 0.349096 0.355602 -0.741634 0.301701 0.395391 -0.640038 0.374208 0.330302 -0.656395 0.342489 0.361748 -0.706499 0.336865 0.438528 0.447390 0.288682 -0.00000 -1.1700 -0.1104 0.1906 1.1906 -95.2925 -102.9461 -84.6763 3.6406 -1.1366 -0.0947 -0.9876 -8.6411 9.6287 3.6406 -1.1366 -0.0947 -55.1702 -32.3225 2.0315 -33.7822 12.0459 5.3116 53.5442 16.1354 -5.0635 -5.7406 -2581.7227 -3067.9451 -893.0056 143.4854 -50.8057 139.9531 -40.5578 8.7659 14.1290 -942.6158 -764.8942 -436.8922 -2.2111 12.5341 -90.9639 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.1762332 RMSD=2.125e-09 Dipole=0.1716775,-0.4190992,-0.1195136 Quadrupole=0.9536858,-3.0050285,2.0513427,-4.1995959,5.3226137,1.2387021 PG=C01[X(H30O15)] 0 -1.4954185827 3.4410991271 1.8760537185 0 1.7910321071 2.8225853837 0.4847126583 0 -0.7391409607 -0.6685060631 -1.6167405797 0 2.5047678294 -1.3538319527 -2.5435513553 0 3.1664920349 -1.5509408541 -3.2131137737 0 2.5055966468 1.2587761787 -2.1113669027 0 2.6984467606 1.5395653201 -1.1972174551 0 2.5337122863 -0.3664502622 -2.3998455289 0 1.6601659265 1.6951029093 -2.3254826517 0 2.4910403677 2.1041917097 0.5856584992 0 3.2066425409 2.4693297919 1.113906146 0 -0.9363097929 0.1141444403 -1.0346451459 0 -1.8286355939 -0.0413912241 -0.6609284661 0 -0.1042150912 2.3484397959 -2.2251969731 0 -0.6199033375 2.6145255274 -2.9920006832 0 -0.5463635224 1.5504038536 -1.8365689964 0 -0.2449505755 -2.0003796088 -2.5179387909 0 0.7063244732 -1.8628366031 -2.6859100646 0 -0.2907694093 -2.7716532597 -1.9252193019 0 0.950567739 -0.1354699667 0.9741307731 0 0.2758569982 0.0103022635 0.2701681804 0 1.5355837666 0.6527198209 0.9589503225 0 -3.2357949887 -0.6355023019 0.2918969919 0 -4.1145263946 -0.8306571701 -0.046226359 0 -2.8566670141 -1.4874276682 0.6533281533 0 -0.0646746586 -3.8298417854 -0.3451501196 0 0.8216158741 -3.4097676452 -0.1485837628 0 0.0638574758 -4.7830121723 -0.3292141662 0 -2.5342608915 1.030635601 2.4860893437 0 -2.9330103515 0.5523093488 1.7375998018 0 -1.8938493631 0.4017712727 2.8619837135 0 -0.5422348075 -0.9356297349 3.0439479497 0 -0.0626586551 -1.1063994504 3.8597681498 0 0.1128714236 -0.6007073907 2.3806142091 0 -1.9854067667 -2.6885847327 1.3585678004 0 -1.3378600538 -3.1411840511 0.7827388906 0 -1.4689564268 -2.2586902641 2.0643903861 0 2.1560162529 -2.4592555565 0.0355494346 0 2.4583788965 -2.1674265323 -0.8445756505 0 1.8297658807 -1.6371336435 0.4568751421 0 0.5603723122 3.7767040066 0.1288225798 0 0.2209551246 3.4766466665 -0.7324411133 0 -1.8798348725 2.5600173187 2.1040862825 0 -0.1893629634 3.7061078662 0.7596145811 0 -2.0194173646 4.1017955689 2.3350215007 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4954,3.4411,1.8761;1.791,2.8226,.4847;-.7391,-.6685,-1.6167;2.5048,-1.3538,-2.5436;3.1665,-1.5509,-3.2131;2.5056,1.2588,-2.1114;2.6984,1.5396,-1.1972;2.5337,-.3664,-2.3998;1.6602,1.6951,-2.3255;2.491,2.1042,.5857;3.2066,2.4693,1.1139;-.9363,.1141,-1.0346;-1.8286,-.0414,-.6609;-.1042,2.3484,-2.2252;-.6199,2.6145,-2.992;-.5464,1.5504,-1.8366;-.245,-2.0004,-2.5179;.7063,-1.8628,-2.6859;-.2908,-2.7717,-1.9252;.9506,-.1355,.9741;.2759,.0103,.2702;1.5356,.6527,.9589;-3.2358,-.6355,.2919;-4.1145,-.8307,-.0462;-2.8567,-1.4874,.6533;-.0647,-3.8298,-.3452;.8216,-3.4098,-.1486;.0639,-4.783,-.3292;-2.5343,1.0306,2.4861;-2.933,.5523,1.7376;-1.8938,.4018,2.862;-.5422,-.9356,3.0439;-.0627,-1.1064,3.8598;.1129,-.6007,2.3806;-1.9854,-2.6886,1.3586;-1.3379,-3.1412,.7827;-1.469,-2.2587,2.0644;2.156,-2.4593,.0355;2.4584,-2.1674,-.8446;1.8298,-1.6371,.4569;.5604,3.7767,.1288;.221,3.4766,-.7324;-1.8798,2.56,2.1041;-.1894,3.7061,.7596;-2.0194,4.1018,2.335; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1454.1366422963 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0479740503 0.000000 3.622036 0.000000 5.446138 4.796415 0.000000 7.650213 5.207904 3.442614 0.000000 8.517834 5.890122 4.310576 0.961792 0.000000 6.055591 3.113797 3.806231 2.648114 3.089521 0.000000 5.536184 2.301832 4.107139 3.197167 3.719426 0.975553 0.000000 7.001046 4.363737 3.378766 0.998204 1.569979 1.650870 2.259723 0.000000 5.537068 3.030766 3.441749 3.171263 3.686965 0.975182 1.541169 2.240226 0.000000 4.398215 1.008113 4.792962 4.663697 5.314781 2.826462 1.881613 3.875452 3.054906 0.000000 4.861541 1.588907 5.733381 5.337245 5.906546 3.515578 2.542443 4.565187 3.849729 0.961487 0.000000 4.455715 4.133097 0.995114 4.033952 4.934695 3.783680 3.907648 3.759760 3.302632 4.281635 5.227545 0.000000 4.321464 4.755718 1.579192 4.903586 5.808932 4.751818 4.825091 4.707396 4.237675 4.981677 5.899812 0.979847 0.000000 4.466498 3.340716 3.142501 4.540370 5.184465 2.830449 3.092884 3.789431 1.884130 3.833525 4.703828 2.664934 3.336443 0.000000 5.014749 4.235969 3.561440 5.070753 5.633542 3.518852 3.922784 4.379744 2.547214 4.768444 5.614446 3.191122 3.734813 0.961626 0.000000 4.273055 3.531319 2.238090 4.271278 5.029763 3.078152 3.307217 3.671305 2.264674 3.924244 4.861562 1.690556 2.358000 0.991659 1.572509 0.000000 7.104965 6.035075 1.682340 2.824824 3.510442 4.284029 4.789478 3.225622 4.162103 5.827990 6.714320 2.673827 3.129566 4.360933 4.654318 3.628109 0.000000 7.334229 5.760436 2.158453 1.874500 2.535280 3.648554 4.214392 2.379149 3.701169 5.442948 6.281549 3.055058 3.720784 4.313245 4.679673 3.733740 0.975734 0.000000 7.382354 6.437171 2.172424 3.194930 3.886061 4.909040 5.296414 3.740049 4.890631 6.149540 6.995433 3.088312 3.379023 5.132265 5.500661 4.330516 0.973796 1.548804 0.000000 4.425851 3.113840 3.138767 4.034109 4.944380 3.725900 3.252011 3.734088 3.839528 2.745915 3.448825 2.767272 3.225871 4.185460 5.075338 3.603194 4.135420 4.054547 4.110549 0.000000 4.181705 3.201675 2.247538 3.840042 4.788163 3.493156 3.218821 3.516934 3.390025 3.064465 3.917680 1.784004 2.301848 3.440667 4.269205 2.736111 3.476726 3.525954 3.588881 0.985925 0.000000 4.219374 2.235726 3.681602 4.151275 4.992204 3.276443 2.605342 3.649175 3.448127 1.777362 2.473160 3.220985 3.797864 3.962726 4.909666 3.599343 4.722076 4.505630 4.835321 0.981691 1.572906 0.000000 4.707137 6.104469 3.142812 6.442812 7.356114 6.505962 6.493351 6.372212 6.021032 6.355223 7.198658 2.758499 1.800262 5.004644 5.309384 4.067136 4.324722 5.090579 4.260507 4.270961 3.570607 4.987036 0.000000 5.366823 6.964460 3.726397 7.094040 7.972529 7.242691 7.304748 7.067821 6.702354 7.255765 8.113898 3.459867 2.495215 5.562119 5.723571 4.648286 4.738273 5.592310 4.681794 5.213405 4.481382 5.927439 0.961552 0.000000 5.257227 6.340800 3.210570 6.243626 7.157643 6.628653 6.591396 6.295606 6.277228 6.442227 7.254777 3.016962 2.207972 5.529537 5.926007 4.556919 4.140183 4.897586 3.857716 4.052868 3.493238 4.895457 1.000074 1.582066 0.000000 7.736107 6.956084 3.473599 4.191137 4.884572 5.968237 6.098475 4.792543 6.117337 6.527698 7.246373 4.097582 4.190899 6.458119 6.988846 5.603873 2.846128 3.153206 1.915072 4.052111 3.904009 4.935065 4.545947 5.048343 3.778768 0.000000 7.510139 6.339011 3.479362 3.577114 4.283109 5.337004 5.396112 4.154664 5.612643 5.807739 6.468850 4.036504 4.316514 6.190835 6.815798 5.415160 2.955974 2.973939 2.191124 3.463833 3.488565 4.270853 4.934892 5.570259 4.227082 1.000306 0.000000 8.656244 7.841602 4.385395 4.756113 5.328180 6.755839 6.904309 5.467515 6.964141 7.359469 8.034685 5.047783 5.116105 7.381098 7.891864 6.538857 3.553719 3.807126 2.592018 4.907608 4.835294 5.776896 5.336227 5.758479 4.511732 0.961929 1.578805 0.000000 2.694749 5.091636 4.789859 7.508314 8.464280 6.825600 6.419267 7.176946 6.417629 5.478851 6.075418 3.973534 3.398657 5.462412 6.015226 4.786154 6.282380 6.754491 6.241017 3.973645 3.721310 4.363326 2.842999 3.517708 3.131070 6.143209 6.157970 6.962374 0.000000 3.229698 5.388920 4.189875 7.178514 8.132475 6.700156 6.426596 6.917198 6.237939 5.758093 6.462144 3.444437 2.706485 5.189598 5.654407 4.412138 5.643713 6.216521 5.607710 4.017226 3.569868 4.537038 1.895424 2.547668 2.311277 5.636350 5.775202 6.458993 0.973670 0.000000 3.219987 5.009003 4.747401 7.186779 8.144136 6.695058 6.233849 6.919560 6.419777 5.225624 5.774564 4.022851 3.551275 5.733386 6.386576 5.021103 6.118232 6.532111 5.963036 3.455912 3.402702 3.930079 3.079302 3.861084 3.061740 5.615883 5.564629 6.395181 0.973085 1.538427 0.000000 4.629070 5.110577 4.672488 6.378030 7.299595 6.378242 5.883544 6.278559 6.371978 4.948177 5.419676 4.229922 4.022511 6.224216 7.003022 5.477210 5.670684 5.937161 5.303474 2.674483 3.042682 3.344757 3.862529 4.724560 3.372853 4.482244 4.263063 5.152468 2.854045 3.104242 1.910135 0.000000 5.164075 5.501281 5.535479 6.903289 7.787855 6.916968 6.340184 6.816996 7.005274 5.248721 5.569015 5.119402 4.968865 6.997460 7.816811 6.304033 6.442637 6.633961 6.024217 3.208775 3.774499 3.750150 4.797942 5.634755 4.270003 5.009838 4.706839 5.575039 3.544394 3.936221 2.573599 0.961623 0.000000 4.379198 4.257887 4.087709 5.525918 6.443395 5.418552 4.905797 5.363594 5.460056 4.024181 4.538843 3.643596 3.651474 5.473399 6.303941 4.779802 5.107146 5.254981 4.839022 1.701874 2.203152 2.369877 3.946836 4.879890 3.547950 4.229494 3.845774 4.983698 3.111224 3.319685 2.294256 0.990631 1.573033 0.000000 6.170973 6.737812 3.806095 6.096701 6.981158 6.913119 6.807920 6.319843 6.788162 6.603535 7.322658 3.831888 3.333253 6.461723 6.993928 5.499888 4.304662 4.927989 3.696208 3.909748 3.685365 4.870460 2.629906 3.155708 1.642935 2.809686 3.266648 3.381526 3.924939 3.397795 3.437869 2.827738 3.529345 3.131546 0.000000 6.674325 6.741315 3.497156 5.387451 6.227752 6.519790 6.490101 5.728618 6.483739 6.497175 7.227727 3.749839 3.454526 6.380088 6.920427 5.431228 3.659284 4.224262 2.926771 3.782572 3.577524 4.762503 3.181434 3.706156 2.249096 1.835043 2.367031 2.428343 4.662280 4.134992 4.145469 3.257385 3.903152 3.333444 0.977620 0.000000 5.702962 6.240374 4.075787 6.151616 7.059769 6.753265 6.513991 6.287395 6.685422 6.074781 6.717054 3.939299 3.531734 6.441174 7.073628 5.529725 4.750016 5.239647 4.191449 3.398651 3.378155 4.327305 2.982983 3.673285 2.124072 3.201001 3.386585 3.801455 3.483155 3.186215 2.809759 1.889136 2.555157 2.313241 0.974534 1.561606 0.000000 7.178762 5.313455 3.784017 2.827605 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1.539526 0.000000 2.718772 1.597349 4.949305 6.102840 6.807657 3.891312 3.366680 5.239653 3.400915 2.594894 3.111650 4.124083 4.572627 2.832494 3.533164 3.169233 6.405356 6.304636 6.915527 4.021431 3.779776 3.376304 5.822804 6.566056 6.297805 7.646886 7.196567 8.586330 4.761759 5.018825 4.988341 5.649760 6.176797 4.942930 7.056431 7.203337 6.655117 6.437544 6.315269 5.570334 0.000000 3.122731 2.091507 4.345810 5.641759 6.332974 3.469866 3.179035 4.785235 2.789804 2.962146 3.652125 3.568895 4.072165 1.899186 2.560450 2.349104 5.779523 5.706287 6.381680 4.061048 3.608848 3.544519 5.468835 6.149810 6.002845 7.322319 6.937174 8.270988 4.892149 4.959874 5.181423 5.857624 6.494085 5.131044 6.873895 6.965727 6.600921 6.290406 6.072413 5.491220 0.973146 0.000000 0.987968 4.020768 5.056590 7.492896 8.404642 6.220553 5.735904 6.951907 5.735919 4.649511 5.182753 4.089519 3.796743 4.684046 5.249810 4.280915 6.695759 7.013838 6.869290 4.068615 3.809371 4.076053 3.915866 4.595037 4.409162 7.079821 6.928975 7.976150 1.706812 2.296602 2.287494 3.859023 4.452770 3.746669 5.302336 5.877363 4.836356 6.764617 7.061404 5.838709 3.366987 3.646836 0.000000 1.738519 2.185897 5.008649 6.616059 7.394653 4.636246 4.106403 5.829499 4.121010 3.127452 3.631528 4.084054 4.330001 3.280185 3.930844 3.393329 6.580991 6.609617 7.012846 4.012877 3.756989 3.512599 5.324386 6.052977 5.839402 7.617519 7.244487 8.562408 3.954417 4.293076 4.271284 5.185405 5.726014 4.611685 6.669079 6.942981 6.238479 6.636021 6.639456 5.720032 0.982337 1.564367 2.445163 0.000000 0.960076 4.424878 6.325449 8.604220 9.467254 6.951898 6.426506 7.944506 6.407168 5.234016 5.609614 5.331898 5.116455 5.247652 5.705066 5.107020 7.996030 8.259313 8.269352 5.350444 5.125643 5.140791 5.300559 5.864206 5.896482 8.597396 8.406149 9.506734 3.117677 3.713545 3.739470 5.297197 5.768800 5.163552 6.860312 7.438740 6.389994 8.109822 8.334485 7.160932 3.410031 3.849598 1.565214 2.446952 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0874,.9559,-.0193;2.421,-2.0054,1.2349;-.9931,-.1963,-1.6071;-2.5632,-2.825,-.0333;-3.0915,-3.6283,-.058;-.0047,-3.5078,-.0119;.5124,-3.1995,.7558;-1.6082,-3.1153,-.0204;.4962,-3.1884,-.7853;1.651,-2.1869,1.8597;2.0191,-2.514,2.6855;-.0419,.0114,-1.4012;.1097,.9295,-1.7081;1.4797,-2.1015,-1.969;1.5799,-2.2876,-2.9072;.9528,-1.2651,-1.8903;-2.6141,-.6098,-1.7854;-2.7276,-1.4404,-1.2861;-3.1281,.0557,-1.2943;.0047,-.0457,1.3651;.045,-.037,.38;.6149,-.7571,1.657;.143,2.7206,-1.886;.0256,3.2171,-2.7011;-.6037,2.9727,-1.2703;-3.6426,1.2212,.1355;-3.3641,.5536,.8264;-4.5453,1.4821,.3414;2.256,2.9325,.0042;1.6498,2.9419,-.7577;1.6693,2.926,.7805;.2244,2.5498,1.9719;.2353,2.7567,2.9109;.192,1.5633,1.887;-1.6594,3.2043,-.0329;-2.3913,2.5593,.0305;-1.1349,3.1027,.7821;-2.6864,-.633,1.7487;-2.7594,-1.4814,1.2732;-1.7252,-.4435,1.7456;3.4312,-1.6818,.0405;2.9421,-1.8466,-.7845;3.4205,1.6848,-.0102;3.7164,-.7423,.0081;4.9501,1.3676,-.1091; 0.2983317 0.2771078 0.1946756 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.04D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17623317251 -1147.17623317 1 1.143475984285e+03 -5.622223711905e+03 1.877482826201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT15257.400S Thu Jul 18 10:09:57 2024 -19.14196 -19.14027 -19.13833 -19.13770 -19.13674 -19.13500 -19.12957 -19.12699 -19.11809 -19.11672 -19.11620 -19.11498 -19.11283 -19.10993 -19.10737 -1.03933 -1.03329 -1.03082 -1.03040 -1.02569 -1.02521 -1.01948 -1.01156 -1.00860 -1.00306 -1.00134 -0.99755 -0.99715 -0.99501 -0.98781 -0.56242 -0.56043 -0.55544 -0.55470 -0.55263 -0.54955 -0.54078 -0.53847 -0.53212 -0.52951 -0.52872 -0.52831 -0.52610 -0.52504 -0.52165 -0.45152 -0.44677 -0.44366 -0.43899 -0.41894 -0.41765 -0.41480 -0.40482 -0.39539 -0.39281 -0.38979 -0.38769 -0.37217 -0.36915 -0.35442 -0.33906 -0.33730 -0.33587 -0.33515 -0.33359 -0.33357 -0.33086 -0.32855 -0.31807 -0.31723 -0.31688 -0.31204 -0.31184 -0.30897 -0.30801 -0.01112 0.01488 0.01845 0.02270 0.03652 0.03740 0.04425 0.07542 0.07828 0.08802 0.09396 0.09455 0.09794 0.09975 0.10162 0.10562 0.12136 0.12474 0.12695 0.13695 0.14185 0.14487 0.14725 0.15088 0.15472 0.16103 0.16810 0.17202 0.17401 0.18063 0.18541 0.18869 0.19143 0.19621 0.19828 0.20361 0.20739 0.21016 0.21521 0.21602 0.22206 0.22723 0.23233 0.23563 0.24265 0.24403 0.24620 0.24684 0.25115 0.25399 0.25645 0.25736 0.26432 0.26474 0.26932 0.27246 0.27374 0.27764 0.28092 0.28140 0.28513 0.29016 0.29627 0.29797 0.30165 0.30359 0.30547 0.31342 0.31433 0.31775 0.32298 0.32844 0.33726 0.35619 0.36523 0.36984 0.37379 0.38312 0.39770 0.42342 0.43737 0.44811 0.45553 0.45654 0.46752 0.49578 0.49961 0.50440 0.50863 0.51497 0.52540 0.53130 0.53699 0.54403 0.55215 0.55707 0.56986 0.57030 0.57653 0.58392 0.58759 0.58864 0.59509 0.60194 0.61247 0.61615 0.61798 0.62227 0.63946 0.64079 0.64849 0.65062 0.65825 0.66200 0.66590 0.66987 0.68342 0.70087 0.72329 0.73687 0.92326 0.93282 0.95030 0.96457 0.97546 0.98257 0.98345 0.98925 1.00013 1.00347 1.00968 1.01543 1.01714 1.02511 1.03228 1.03263 1.03653 1.03826 1.04589 1.04768 1.05361 1.05668 1.06384 1.06430 1.06851 1.07125 1.08287 1.08464 1.08966 1.09136 1.09531 1.10135 1.10475 1.10787 1.11447 1.11669 1.12734 1.13558 1.13737 1.14627 1.15611 1.16653 1.20183 1.20670 1.23036 1.24138 1.25189 1.26480 1.27155 1.27965 1.28464 1.28817 1.29908 1.30893 1.31018 1.31757 1.32223 1.32712 1.33861 1.34497 1.35393 1.36261 1.36719 1.37023 1.37905 1.38105 1.38713 1.40615 1.41196 1.41939 1.42797 1.43580 1.44805 1.45380 1.46358 1.46844 1.46995 1.48218 1.49108 1.50135 1.50909 1.51510 1.52040 1.52705 1.53772 1.54386 1.55808 1.56694 1.57048 1.57599 1.58803 1.59685 1.60612 1.61095 1.61728 1.62992 1.64366 1.65624 1.67145 1.67912 1.68073 1.70250 1.71367 1.72058 1.73256 1.73452 1.74931 1.75702 1.76379 1.78010 1.79004 1.79805 1.81060 1.81863 1.82642 1.83183 1.83787 1.85194 1.85961 1.90172 2.01679 2.02467 2.02693 2.03962 2.04025 2.05089 2.05609 2.18457 2.19630 2.20320 2.23370 2.24524 2.25026 2.27179 2.28080 2.29661 2.30173 2.32366 2.32750 2.33696 2.34836 2.35444 2.36885 2.38210 2.39094 2.41148 2.41952 2.42827 2.45907 2.46005 2.47014 2.51098 2.51789 2.52191 2.53006 2.53377 2.53540 2.60818 2.62425 2.65473 2.65731 2.67911 2.68152 2.69949 2.70152 2.71467 2.72309 2.73287 2.74432 2.74940 2.76157 2.79173 2.81044 2.81428 2.82465 2.84274 2.87547 2.91052 2.92104 2.92708 3.05920 3.06238 3.06843 3.07977 3.08104 3.08781 3.09002 3.10270 3.12099 3.12382 3.12659 3.12870 3.13681 3.13824 3.14084 3.14598 3.14762 3.15325 3.16116 3.16635 3.16996 3.17417 3.18445 3.18565 3.19094 3.19318 3.20044 3.20686 3.21885 3.22882 3.29497 3.29872 3.30423 3.30905 3.31146 3.31423 3.31920 3.32102 3.33373 3.33943 3.35162 3.35655 3.36987 3.38706 3.39791 3.65913 3.67984 3.68994 3.70041 3.71138 3.72427 3.73049 3.73658 3.74997 3.75522 3.76485 3.77012 3.78048 3.78593 3.80423 3.89612 3.90108 3.90623 3.91021 3.91347 3.92495 3.92764 3.93443 3.93662 3.93783 3.94773 3.95197 3.95413 3.97281 3.98741 4.96537 4.99920 5.00299 5.01184 5.01470 5.02165 5.03059 5.03092 5.03289 5.03832 5.04275 5.04795 5.06903 5.14586 5.16646 5.38122 5.38782 5.39407 5.40965 5.41196 5.42633 5.43819 5.44651 5.46746 5.48300 5.49358 5.50217 5.51136 5.52295 5.56542 5.65008 5.66058 5.66409 5.67029 5.67362 5.68203 5.69007 5.69349 5.70203 5.71127 5.73160 5.74408 5.75117 5.75374 5.76132 49.87697 49.89122 49.90289 49.90660 49.91019 49.91900 49.92053 49.92573 49.93068 49.94210 49.94801 49.95891 49.96410 49.97961 49.98620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.754858 0.405241 0.435388 -0.759664 0.305736 -0.636568 0.344771 0.405086 0.342738 -0.794123 0.305714 -0.830257 0.428687 -0.727449 0.304847 0.383543 -0.635356 0.343113 0.324284 -0.794213 0.364469 0.454708 -0.744638 0.303140 0.377180 -0.759524 0.408590 0.299770 -0.677787 0.349096 0.355602 -0.741634 0.301701 0.395391 -0.640038 0.374208 0.330302 -0.656395 0.342489 0.361748 -0.706499 0.336865 0.438528 0.447390 0.288682 -0.00000 -1.1700 -0.1104 0.1906 1.1906 -95.2925 -102.9461 -84.6763 3.6406 -1.1366 -0.0947 -0.9876 -8.6411 9.6287 3.6406 -1.1366 -0.0947 -55.1702 -32.3225 2.0315 -33.7822 12.0459 5.3116 53.5442 16.1354 -5.0635 -5.7406 -2581.7227 -3067.9451 -893.0056 143.4854 -50.8057 139.9531 -40.5578 8.7659 14.1290 -942.6158 -764.8942 -436.8922 -2.2111 12.5341 -90.9639 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.1762332 RMSD=2.126e-09 Dipole=0.1716775,-0.4190992,-0.1195136 Quadrupole=0.9536858,-3.0050285,2.0513427,-4.1995959,5.3226137,1.2387021 PG=C01 [X(H30O15)] 0 -1.4954185827 3.4410991271 1.8760537185 0 1.7910321071 2.8225853837 0.4847126583 0 -0.7391409607 -0.6685060631 -1.6167405797 0 2.5047678294 -1.3538319527 -2.5435513553 0 3.1664920349 -1.5509408541 -3.2131137737 0 2.5055966468 1.2587761787 -2.1113669027 0 2.6984467606 1.5395653201 -1.1972174551 0 2.5337122863 -0.3664502622 -2.3998455289 0 1.6601659265 1.6951029093 -2.3254826517 0 2.4910403677 2.1041917097 0.5856584992 0 3.2066425409 2.4693297919 1.113906146 0 -0.9363097929 0.1141444403 -1.0346451459 0 -1.8286355939 -0.0413912241 -0.6609284661 0 -0.1042150912 2.3484397959 -2.2251969731 0 -0.6199033375 2.6145255274 -2.9920006832 0 -0.5463635224 1.5504038536 -1.8365689964 0 -0.2449505755 -2.0003796088 -2.5179387909 0 0.7063244732 -1.8628366031 -2.6859100646 0 -0.2907694093 -2.7716532597 -1.9252193019 0 0.950567739 -0.1354699667 0.9741307731 0 0.2758569982 0.0103022635 0.2701681804 0 1.5355837666 0.6527198209 0.9589503225 0 -3.2357949887 -0.6355023019 0.2918969919 0 -4.1145263946 -0.8306571701 -0.046226359 0 -2.8566670141 -1.4874276682 0.6533281533 0 -0.0646746586 -3.8298417854 -0.3451501196 0 0.8216158741 -3.4097676452 -0.1485837628 0 0.0638574758 -4.7830121723 -0.3292141662 0 -2.5342608915 1.030635601 2.4860893437 0 -2.9330103515 0.5523093488 1.7375998018 0 -1.8938493631 0.4017712727 2.8619837135 0 -0.5422348075 -0.9356297349 3.0439479497 0 -0.0626586551 -1.1063994504 3.8597681498 0 0.1128714236 -0.6007073907 2.3806142091 0 -1.9854067667 -2.6885847327 1.3585678004 0 -1.3378600538 -3.1411840511 0.7827388906 0 -1.4689564268 -2.2586902641 2.0643903861 0 2.1560162529 -2.4592555565 0.0355494346 0 2.4583788965 -2.1674265323 -0.8445756505 0 1.8297658807 -1.6371336435 0.4568751421 0 0.5603723122 3.7767040066 0.1288225798 0 0.2209551246 3.4766466665 -0.7324411133 0 -1.8798348725 2.5600173187 2.1040862825 0 -0.1893629634 3.7061078662 0.7596145811 0 -2.0194173646 4.1017955689 2.3350215007 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4954,3.4411,1.8761;1.791,2.8226,.4847;-.7391,-.6685,-1.6167;2.5048,-1.3538,-2.5436;3.1665,-1.5509,-3.2131;2.5056,1.2588,-2.1114;2.6984,1.5396,-1.1972;2.5337,-.3664,-2.3998;1.6602,1.6951,-2.3255;2.491,2.1042,.5857;3.2066,2.4693,1.1139;-.9363,.1141,-1.0346;-1.8286,-.0414,-.6609;-.1042,2.3484,-2.2252;-.6199,2.6145,-2.992;-.5464,1.5504,-1.8366;-.245,-2.0004,-2.5179;.7063,-1.8628,-2.6859;-.2908,-2.7717,-1.9252;.9506,-.1355,.9741;.2759,.0103,.2702;1.5356,.6527,.9589;-3.2358,-.6355,.2919;-4.1145,-.8307,-.0462;-2.8567,-1.4874,.6533;-.0647,-3.8298,-.3452;.8216,-3.4098,-.1486;.0639,-4.783,-.3292;-2.5343,1.0306,2.4861;-2.933,.5523,1.7376;-1.8938,.4018,2.862;-.5422,-.9356,3.0439;-.0627,-1.1064,3.8598;.1129,-.6007,2.3806;-1.9854,-2.6886,1.3586;-1.3379,-3.1412,.7827;-1.469,-2.2587,2.0644;2.156,-2.4593,.0355;2.4584,-2.1674,-.8446;1.8298,-1.6371,.4569;.5604,3.7767,.1288;.221,3.4766,-.7324;-1.8798,2.56,2.1041;-.1894,3.7061,.7596;-2.0194,4.1018,2.335; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF14/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1454.1366422963 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0479740503 0.000000 3.622036 0.000000 5.446138 4.796415 0.000000 7.650213 5.207904 3.442614 0.000000 8.517834 5.890122 4.310576 0.961792 0.000000 6.055591 3.113797 3.806231 2.648114 3.089521 0.000000 5.536184 2.301832 4.107139 3.197167 3.719426 0.975553 0.000000 7.001046 4.363737 3.378766 0.998204 1.569979 1.650870 2.259723 0.000000 5.537068 3.030766 3.441749 3.171263 3.686965 0.975182 1.541169 2.240226 0.000000 4.398215 1.008113 4.792962 4.663697 5.314781 2.826462 1.881613 3.875452 3.054906 0.000000 4.861541 1.588907 5.733381 5.337245 5.906546 3.515578 2.542443 4.565187 3.849729 0.961487 0.000000 4.455715 4.133097 0.995114 4.033952 4.934695 3.783680 3.907648 3.759760 3.302632 4.281635 5.227545 0.000000 4.321464 4.755718 1.579192 4.903586 5.808932 4.751818 4.825091 4.707396 4.237675 4.981677 5.899812 0.979847 0.000000 4.466498 3.340716 3.142501 4.540370 5.184465 2.830449 3.092884 3.789431 1.884130 3.833525 4.703828 2.664934 3.336443 0.000000 5.014749 4.235969 3.561440 5.070753 5.633542 3.518852 3.922784 4.379744 2.547214 4.768444 5.614446 3.191122 3.734813 0.961626 0.000000 4.273055 3.531319 2.238090 4.271278 5.029763 3.078152 3.307217 3.671305 2.264674 3.924244 4.861562 1.690556 2.358000 0.991659 1.572509 0.000000 7.104965 6.035075 1.682340 2.824824 3.510442 4.284029 4.789478 3.225622 4.162103 5.827990 6.714320 2.673827 3.129566 4.360933 4.654318 3.628109 0.000000 7.334229 5.760436 2.158453 1.874500 2.535280 3.648554 4.214392 2.379149 3.701169 5.442948 6.281549 3.055058 3.720784 4.313245 4.679673 3.733740 0.975734 0.000000 7.382354 6.437171 2.172424 3.194930 3.886061 4.909040 5.296414 3.740049 4.890631 6.149540 6.995433 3.088312 3.379023 5.132265 5.500661 4.330516 0.973796 1.548804 0.000000 4.425851 3.113840 3.138767 4.034109 4.944380 3.725900 3.252011 3.734088 3.839528 2.745915 3.448825 2.767272 3.225871 4.185460 5.075338 3.603194 4.135420 4.054547 4.110549 0.000000 4.181705 3.201675 2.247538 3.840042 4.788163 3.493156 3.218821 3.516934 3.390025 3.064465 3.917680 1.784004 2.301848 3.440667 4.269205 2.736111 3.476726 3.525954 3.588881 0.985925 0.000000 4.219374 2.235726 3.681602 4.151275 4.992204 3.276443 2.605342 3.649175 3.448127 1.777362 2.473160 3.220985 3.797864 3.962726 4.909666 3.599343 4.722076 4.505630 4.835321 0.981691 1.572906 0.000000 4.707137 6.104469 3.142812 6.442812 7.356114 6.505962 6.493351 6.372212 6.021032 6.355223 7.198658 2.758499 1.800262 5.004644 5.309384 4.067136 4.324722 5.090579 4.260507 4.270961 3.570607 4.987036 0.000000 5.366823 6.964460 3.726397 7.094040 7.972529 7.242691 7.304748 7.067821 6.702354 7.255765 8.113898 3.459867 2.495215 5.562119 5.723571 4.648286 4.738273 5.592310 4.681794 5.213405 4.481382 5.927439 0.961552 0.000000 5.257227 6.340800 3.210570 6.243626 7.157643 6.628653 6.591396 6.295606 6.277228 6.442227 7.254777 3.016962 2.207972 5.529537 5.926007 4.556919 4.140183 4.897586 3.857716 4.052868 3.493238 4.895457 1.000074 1.582066 0.000000 7.736107 6.956084 3.473599 4.191137 4.884572 5.968237 6.098475 4.792543 6.117337 6.527698 7.246373 4.097582 4.190899 6.458119 6.988846 5.603873 2.846128 3.153206 1.915072 4.052111 3.904009 4.935065 4.545947 5.048343 3.778768 0.000000 7.510139 6.339011 3.479362 3.577114 4.283109 5.337004 5.396112 4.154664 5.612643 5.807739 6.468850 4.036504 4.316514 6.190835 6.815798 5.415160 2.955974 2.973939 2.191124 3.463833 3.488565 4.270853 4.934892 5.570259 4.227082 1.000306 0.000000 8.656244 7.841602 4.385395 4.756113 5.328180 6.755839 6.904309 5.467515 6.964141 7.359469 8.034685 5.047783 5.116105 7.381098 7.891864 6.538857 3.553719 3.807126 2.592018 4.907608 4.835294 5.776896 5.336227 5.758479 4.511732 0.961929 1.578805 0.000000 2.694749 5.091636 4.789859 7.508314 8.464280 6.825600 6.419267 7.176946 6.417629 5.478851 6.075418 3.973534 3.398657 5.462412 6.015226 4.786154 6.282380 6.754491 6.241017 3.973645 3.721310 4.363326 2.842999 3.517708 3.131070 6.143209 6.157970 6.962374 0.000000 3.229698 5.388920 4.189875 7.178514 8.132475 6.700156 6.426596 6.917198 6.237939 5.758093 6.462144 3.444437 2.706485 5.189598 5.654407 4.412138 5.643713 6.216521 5.607710 4.017226 3.569868 4.537038 1.895424 2.547668 2.311277 5.636350 5.775202 6.458993 0.973670 0.000000 3.219987 5.009003 4.747401 7.186779 8.144136 6.695058 6.233849 6.919560 6.419777 5.225624 5.774564 4.022851 3.551275 5.733386 6.386576 5.021103 6.118232 6.532111 5.963036 3.455912 3.402702 3.930079 3.079302 3.861084 3.061740 5.615883 5.564629 6.395181 0.973085 1.538427 0.000000 4.629070 5.110577 4.672488 6.378030 7.299595 6.378242 5.883544 6.278559 6.371978 4.948177 5.419676 4.229922 4.022511 6.224216 7.003022 5.477210 5.670684 5.937161 5.303474 2.674483 3.042682 3.344757 3.862529 4.724560 3.372853 4.482244 4.263063 5.152468 2.854045 3.104242 1.910135 0.000000 5.164075 5.501281 5.535479 6.903289 7.787855 6.916968 6.340184 6.816996 7.005274 5.248721 5.569015 5.119402 4.968865 6.997460 7.816811 6.304033 6.442637 6.633961 6.024217 3.208775 3.774499 3.750150 4.797942 5.634755 4.270003 5.009838 4.706839 5.575039 3.544394 3.936221 2.573599 0.961623 0.000000 4.379198 4.257887 4.087709 5.525918 6.443395 5.418552 4.905797 5.363594 5.460056 4.024181 4.538843 3.643596 3.651474 5.473399 6.303941 4.779802 5.107146 5.254981 4.839022 1.701874 2.203152 2.369877 3.946836 4.879890 3.547950 4.229494 3.845774 4.983698 3.111224 3.319685 2.294256 0.990631 1.573033 0.000000 6.170973 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6.928975 7.976150 1.706812 2.296602 2.287494 3.859023 4.452770 3.746669 5.302336 5.877363 4.836356 6.764617 7.061404 5.838709 3.366987 3.646836 0.000000 1.738519 2.185897 5.008649 6.616059 7.394653 4.636246 4.106403 5.829499 4.121010 3.127452 3.631528 4.084054 4.330001 3.280185 3.930844 3.393329 6.580991 6.609617 7.012846 4.012877 3.756989 3.512599 5.324386 6.052977 5.839402 7.617519 7.244487 8.562408 3.954417 4.293076 4.271284 5.185405 5.726014 4.611685 6.669079 6.942981 6.238479 6.636021 6.639456 5.720032 0.982337 1.564367 2.445163 0.000000 0.960076 4.424878 6.325449 8.604220 9.467254 6.951898 6.426506 7.944506 6.407168 5.234016 5.609614 5.331898 5.116455 5.247652 5.705066 5.107020 7.996030 8.259313 8.269352 5.350444 5.125643 5.140791 5.300559 5.864206 5.896482 8.597396 8.406149 9.506734 3.117677 3.713545 3.739470 5.297197 5.768800 5.163552 6.860312 7.438740 6.389994 8.109822 8.334485 7.160932 3.410031 3.849598 1.565214 2.446952 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0874,.9559,-.0193;2.421,-2.0054,1.2349;-.9931,-.1963,-1.6071;-2.5632,-2.825,-.0333;-3.0915,-3.6283,-.058;-.0047,-3.5078,-.0119;.5124,-3.1995,.7558;-1.6082,-3.1153,-.0204;.4962,-3.1884,-.7853;1.651,-2.1869,1.8597;2.0191,-2.514,2.6855;-.0419,.0114,-1.4012;.1097,.9295,-1.7081;1.4797,-2.1015,-1.969;1.5799,-2.2876,-2.9072;.9528,-1.2651,-1.8903;-2.6141,-.6098,-1.7854;-2.7276,-1.4404,-1.2861;-3.1281,.0557,-1.2943;.0047,-.0457,1.3651;.045,-.037,.38;.6149,-.7571,1.657;.143,2.7206,-1.886;.0256,3.2171,-2.7011;-.6037,2.9727,-1.2703;-3.6426,1.2212,.1355;-3.3641,.5536,.8264;-4.5453,1.4821,.3414;2.256,2.9325,.0042;1.6498,2.9419,-.7577;1.6693,2.926,.7805;.2244,2.5498,1.9719;.2353,2.7567,2.9109;.192,1.5633,1.887;-1.6594,3.2043,-.0329;-2.3913,2.5593,.0305;-1.1349,3.1027,.7821;-2.6864,-.633,1.7487;-2.7594,-1.4814,1.2732;-1.7252,-.4435,1.7456;3.4312,-1.6818,.0405;2.9421,-1.8466,-.7845;3.4205,1.6848,-.0102;3.7164,-.7423,.0081;4.9501,1.3676,-.1091; 0.2983317 0.2771078 0.1946756 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 5.88D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 945 945 945 945 945 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.18855801176 -1147.21882791548 -0.030269903712 -1147.21898560890 -0.000157693428 -1147.21907103336 -0.000085424459 -1147.21908773137 -0.000016698004 -1147.21908828690 -0.000000555532 -1147.21908836160 -0.000000074696 -1147.21908837128 -0.000000009685 -1147.21908837133 -0.000000000055 -1147.21908837 9 1.143356703330e+03 -5.622384164419e+03 1.877719704473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.89649 4.90613 4.91204 4.91908 4.93479 4.93791 5.03033 5.07102 5.08055 5.10719 5.11107 5.13800 5.14116 5.14360 5.14969 5.15010 5.16170 5.16594 5.16672 5.17485 5.18372 5.18659 5.19707 5.20522 5.21618 5.22394 5.23717 5.23890 5.24948 5.25676 5.25757 5.26484 5.27007 5.27267 5.27859 5.28599 5.29092 5.29742 5.30555 5.30800 5.31817 5.32381 5.33291 5.34099 5.34224 5.34634 5.35372 5.35932 5.36547 5.37440 5.38910 5.39260 5.39630 5.40259 5.40649 5.40976 5.41616 5.42317 5.43423 5.44069 5.44796 5.45027 5.45611 5.46177 5.46262 5.46990 5.47273 5.48260 5.48873 5.49810 5.50842 5.51228 5.51452 5.52545 5.52999 5.53163 5.53795 5.54990 5.55206 5.55783 5.56939 5.57213 5.57541 5.57798 5.58562 5.58822 5.59256 5.59405 5.59589 5.60022 5.60268 5.60679 5.61082 5.61769 5.62428 5.63522 5.64414 5.64808 5.66606 5.66982 5.67896 5.68904 5.70010 5.72108 5.73054 5.73814 5.74779 5.75673 5.76020 5.76831 5.77848 5.79376 5.79708 5.81199 5.81950 5.83948 5.85333 5.87083 5.88239 5.88872 5.90230 5.91198 5.93045 5.94808 5.95813 5.97920 6.88938 6.90401 6.92379 6.93367 6.94628 6.95811 6.96967 6.99445 7.00615 7.00797 7.01347 7.01447 7.01882 7.01991 7.02689 7.03273 7.04006 7.04506 7.05554 7.05880 7.07462 7.09038 7.09480 7.09862 7.10693 7.14070 7.14448 7.15003 7.15867 7.20396 14.34950 14.35467 14.35688 14.36061 14.36318 14.36751 14.37250 14.37973 14.39207 14.39492 14.39861 14.40002 14.40787 14.41041 14.41836 14.42260 14.42387 14.42738 14.43203 14.43814 14.43883 14.44310 14.44520 14.44924 14.45176 14.45791 14.46147 14.46463 14.46541 14.46992 14.47492 14.47902 14.48262 14.48473 14.48823 14.49411 14.49640 14.50017 14.50301 14.51065 14.51257 14.52721 14.53307 14.54534 14.55497 14.66032 14.66511 14.66988 14.67153 14.67173 14.67600 14.68605 14.68809 14.69135 14.69287 14.70462 14.70843 14.70916 14.71910 14.73728 15.02632 15.03054 15.03433 15.04310 15.04561 15.04768 15.05603 15.05947 15.07489 15.07774 15.08599 15.09139 15.09323 15.09969 15.10270 50.00953 50.02247 50.02666 50.02976 50.03855 50.04253 50.04668 50.05097 50.06395 50.06745 50.08325 50.08916 50.09632 50.11910 50.15818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.719074 0.496858 0.497662 -0.746170 0.257931 -0.660714 0.330681 0.484784 0.333522 -0.776887 0.261612 -0.889524 0.420114 -0.722554 0.263070 0.459771 -0.675341 0.340451 0.326911 -0.856418 0.416417 0.451614 -0.747792 0.263155 0.469129 -0.762849 0.487633 0.253615 -0.693267 0.343794 0.341249 -0.723030 0.262163 0.465592 -0.704811 0.395793 0.327105 -0.725699 0.334356 0.392600 -0.769011 0.338002 0.475264 0.455062 0.227232 -0.00000 -1.1100 -0.1225 0.1638 1.1287 -94.7266 -101.5554 -84.3676 3.2333 -0.9690 -0.2011 -1.1767 -8.0056 9.1823 3.2333 -0.9690 -0.2011 -53.2633 -31.0322 1.8327 -32.5206 11.0554 5.3404 51.2040 15.5229 -5.1508 -5.2762 -2579.4277 -3034.2683 -890.8741 133.4271 -47.8770 134.8400 -38.4789 8.7931 13.4838 -934.3356 -759.1065 -438.5776 -3.9439 12.9470 -88.4379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2190884 RMSD=6.554e-09 Dipole=0.163405,-0.3943387,-0.122493 Quadrupole=0.9989118,-2.8991571,1.9002452,-3.7550438,5.0901402,1.0959054 PG=C01 [X(H30O15)] 0 -1.4954185827 3.4410991271 1.8760537185 0 1.7910321071 2.8225853837 0.4847126583 0 -0.7391409607 -0.6685060631 -1.6167405797 0 2.5047678294 -1.3538319527 -2.5435513553 0 3.1664920349 -1.5509408541 -3.2131137737 0 2.5055966468 1.2587761787 -2.1113669027 0 2.6984467606 1.5395653201 -1.1972174551 0 2.5337122863 -0.3664502622 -2.3998455289 0 1.6601659265 1.6951029093 -2.3254826517 0 2.4910403677 2.1041917097 0.5856584992 0 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-0.6007073907 2.3806142091 0 -1.9854067667 -2.6885847327 1.3585678004 0 -1.3378600538 -3.1411840511 0.7827388906 0 -1.4689564268 -2.2586902641 2.0643903861 0 2.1560162529 -2.4592555565 0.0355494346 0 2.4583788965 -2.1674265323 -0.8445756505 0 1.8297658807 -1.6371336435 0.4568751421 0 0.5603723122 3.7767040066 0.1288225798 0 0.2209551246 3.4766466665 -0.7324411133 0 -1.8798348725 2.5600173187 2.1040862825 0 -0.1893629634 3.7061078662 0.7596145811 0 -2.0194173646 4.1017955689 2.3350215007