Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF14 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 1 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3014,-.4052,2.4819;-.6904,-.8306,5.3131;2.0309,-.4221,1.8325;2.5857,2.2517,-.4969;3.4718,2.6204,-.4884;1.6343,-1.5867,3.1569;.9164,-1.2003,3.725;2.5698,1.5224,.1515;2.3147,-1.9123,3.751;-.374,-.5224,4.4626;-1.1461,-.4713,3.8697;1.9425,-.0116,.9469;.9919,.2565,.8902;-2.0704,-2.4723,.7574;-2.648,-3.2399,.7685;-1.5874,2.3422,-2.917;.6622,-.8933,-2.6059;-.2471,-.8885,-2.1624;1.0207,.1555,-2.7062;2.1149,-2.0005,-.7638;2.1619,-1.2499,-.1101;3.0101,-2.3027,-.9382;-.7974,2.936,-2.8044;-.914,3.6771,-3.4043;1.277,-1.4019,-1.9981;.3517,-3.2514,1.255;.9414,-3.1232,.5004;.7891,-2.8015,1.9995;-.2978,3.2857,-.0368;.6575,3.4137,-.0335;-.5632,3.3451,-.9709;-.5957,.8099,.6481;-1.1976,.6415,1.3961;-.5573,1.7946,.4617;1.4081,1.4002,-2.7935;1.9104,1.7199,-2.009;.6421,2.0113,-2.9118;-2.7898,1.2254,-2.9587;-3.0919,.8803,-3.8011;-2.5534,.4579,-2.4085;-1.5548,-.6621,-1.3146;-1.2407,-.0468,-.5984;-2.3417,-1.2159,1.9231;-1.8871,-1.4348,-.8187;-3.2037,-.1061,2.6172;-1.146,-2.8096,.9543; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521537/Gau-385333.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521537/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/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 14H2OH3O 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 46 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 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 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 3 4 4 4 6 6 6 7 8 10 12 12 13 14 14 14 14 16 16 17 17 17 18 19 20 20 20 23 23 26 26 26 29 29 29 32 32 32 35 35 38 38 40 41 41 11 33 43 45 10 6 12 5 8 36 7 9 28 10 12 11 13 21 32 15 43 44 46 23 38 18 19 25 41 35 21 22 25 24 37 27 28 46 30 31 34 33 34 42 36 37 39 40 41 42 44 1.807 1.869 0.9854 0.9602 0.9584 1.8076 0.9801 0.9598 0.9761 1.7393 0.9936 0.9601 1.8788 1.6336 1.8383 0.9748 0.9892 1.6428 1.6986 0.9607 1.7352 1.8958 1.0036 0.9946 1.6415 1.0117 1.113 1.003 1.5748 1.3064 0.9965 0.9608 1.6075 0.9606 1.7143 0.9662 0.9737 1.5901 0.9638 0.9729 1.5935 0.9747 1.0029 1.6443 0.9849 0.987 0.9592 0.9735 1.8569 0.995 0.9765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 11 11 11 33 33 43 6 5 5 8 3 3 3 7 7 9 4 2 2 7 3 3 3 8 8 13 15 15 15 43 43 44 18 18 19 21 21 22 16 16 24 27 27 28 30 30 31 13 13 13 33 33 34 1 19 19 36 16 16 39 38 18 18 18 40 40 42 14 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 8 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 33 35 35 35 38 38 38 40 41 41 41 41 41 41 44 33 43 45 43 45 45 12 8 36 36 7 9 28 9 28 28 12 7 11 11 8 13 21 13 21 21 43 44 46 44 46 46 19 25 25 22 25 25 24 37 37 28 46 46 31 34 34 33 34 42 34 42 42 32 36 37 37 39 40 40 41 40 42 44 42 44 44 41 95.1082 115.5669 120.2679 98.9396 117.5441 107.3231 155.7879 107.2283 118.9208 110.0413 109.0782 121.0845 93.6661 106.8639 106.1759 118.7327 156.4324 121.8784 107.1625 111.8913 135.2089 104.6017 104.6894 94.4132 107.7582 107.1982 118.4729 120.3318 106.4375 100.2172 104.8124 104.948 108.9375 106.724 109.5694 108.1841 104.3471 117.6067 107.0673 109.7424 118.6157 105.1678 112.9724 116.0584 105.4025 106.5347 108.2479 114.3006 108.0935 107.7544 109.6245 104.4472 112.6846 155.1314 114.0351 111.5751 106.8695 119.8529 110.1311 106.8073 159.8921 102.4787 102.3703 116.2418 102.7614 126.4061 103.3702 152.6473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 6 1 12 23 17 17 12 17 6 29 4 23 32 1 14 6 1 12 23 17 17 12 17 6 29 4 23 32 1 14 7 11 13 16 18 19 21 25 28 34 36 37 42 43 46 7 11 13 16 18 19 21 25 28 34 36 37 42 43 46 10 10 32 38 41 35 20 20 26 32 35 35 41 14 26 10 10 32 38 41 35 20 20 26 32 35 35 41 14 26 13 3 2 1 3 1 14 1 1 4 1 1 14 3 2 13 3 2 1 3 1 14 1 1 4 1 1 14 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.3358 185.7537 173.4709 172.3058 178.0426 170.3708 168.2199 174.6304 171.0792 172.127 168.0459 175.44 167.699 178.8677 175.8938 181.2596 178.2907 184.4856 172.7333 180.7146 176.0832 185.9735 167.4657 185.9001 177.6593 181.0591 186.0343 186.7581 183.4164 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 33 33 43 43 45 45 11 11 11 33 33 33 45 45 45 11 43 45 12 12 12 6 6 6 5 36 5 5 8 8 3 3 9 9 28 28 3 3 7 7 9 9 4 4 4 3 3 8 8 13 13 3 3 3 8 8 8 21 21 21 15 15 43 43 44 44 15 43 46 18 18 19 19 18 18 25 25 19 19 19 25 25 25 16 16 24 24 24 24 37 37 30 30 30 31 31 31 13 34 42 13 13 13 33 33 33 34 34 34 16 39 38 38 38 18 40 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 38 38 40 40 40 41 41 41 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 33 33 33 6 6 6 12 12 12 8 8 35 35 35 35 10 10 10 10 10 10 26 26 26 26 26 26 12 12 12 20 20 20 20 20 20 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 44 44 44 20 20 20 20 35 35 35 35 41 41 41 41 41 41 35 35 35 35 38 38 38 38 32 32 32 32 32 32 33 33 33 41 41 41 41 41 41 41 41 41 40 40 41 41 41 44 44 44 2 7 2 7 2 7 15 44 46 15 44 46 15 44 46 32 32 32 7 9 28 8 13 21 12 12 19 37 19 37 2 11 2 11 2 11 27 46 27 46 27 46 3 13 21 22 25 22 25 22 25 33 34 42 33 34 42 33 34 42 27 28 27 28 27 28 41 41 41 21 22 21 22 36 37 36 37 40 42 44 40 42 44 19 36 19 36 39 40 39 40 13 33 42 13 33 42 1 1 1 18 40 44 18 40 44 18 40 44 41 41 18 42 44 14 14 14 165.5372 -58.7093 -93.9837 41.7698 40.0103 175.7638 99.159 -127.1657 -20.1935 -165.0624 -31.387 75.5851 -44.4076 89.2678 -163.7601 106.6537 -10.2617 -125.2222 -88.5765 146.887 19.9379 167.6588 55.6169 -56.975 -160.6159 -29.9179 124.2069 -115.2392 -1.1118 119.4421 -167.8199 64.3543 -34.0925 -161.9183 94.5244 -33.3015 36.7823 -83.4219 146.4703 26.2661 -90.3092 149.4865 -158.0546 -42.1653 67.4749 -79.3178 153.4899 71.6317 -55.5606 171.1763 43.984 -0.3434 122.2947 -116.8241 -139.2803 -16.6422 104.239 111.8155 -125.5464 -4.6652 114.2902 -125.2098 -118.9158 1.5842 -14.6917 105.8084 173.777 41.9633 -66.5179 -73.0381 168.2638 40.8056 -77.8924 88.9433 -31.582 -26.9855 -147.5109 58.0694 -47.128 -157.3075 173.318 68.1205 -42.0589 -10.7108 -131.8013 -136.1182 102.7913 50.3024 173.3831 -80.6942 42.3865 0.6966 127.1625 -114.5001 111.6595 -121.8746 -3.5371 -76.9454 161.536 40.5603 -33.2383 -139.9077 86.2579 -154.0142 99.3164 -34.5181 85.7099 -20.9595 -154.7939 -4.6009 127.0465 -55.0768 50.8906 168.3818 97.8794 -130.6028 -13.3848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1486.2046196782 46 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= 516 RedAO= T EigKep= 1.17D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 30 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00184 0.00306 0.00323 0.00350 0.00370 0.00402 0.00432 0.00485 0.00508 0.00583 0.00617 0.00641 0.00709 0.00751 0.00811 0.00908 0.00979 0.01109 0.01262 0.01282 0.01517 0.01674 0.01778 0.01862 0.01995 0.02158 0.02191 0.02303 0.02539 0.02571 0.02759 0.02857 0.02914 0.03235 0.03298 0.03342 0.03551 0.03669 0.03909 0.04001 0.04092 0.04244 0.04307 0.04674 0.04735 0.04935 0.05028 0.05058 0.05188 0.05304 0.05322 0.05515 0.05591 0.05641 0.05857 0.05922 0.05966 0.06076 0.06262 0.06456 0.06518 0.06678 0.06753 0.07048 0.07076 0.07240 0.07333 0.07602 0.07768 0.07874 0.08031 0.08262 0.08311 0.08398 0.08596 0.08665 0.09045 0.09155 0.09333 0.09586 0.09790 0.10096 0.10358 0.10631 0.10998 0.11219 0.11936 0.12431 0.12701 0.12826 0.13405 0.13746 0.14634 0.15560 0.15779 0.16471 0.18188 0.18750 0.25141 0.29185 0.35558 0.41239 0.42920 0.43414 0.45220 0.45533 0.46988 0.47089 0.47448 0.48169 0.48637 0.49031 0.49782 0.50085 0.50648 0.51174 0.51705 0.52083 0.52562 0.53651 0.54440 0.54739 0.55337 0.55359 0.55443 0.55477 0.55511 0.55731 0.55915 0.57549 0.78475 -3.04474941e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.44834 3.59152 1.86109 1.82048 1.81673 3.47643 1.85230 1.82036 1.85411 3.41092 1.87046 1.82003 3.54648 3.19150 3.44279 1.84537 1.86940 3.19325 3.28151 1.82110 3.38044 3.53887 1.88857 1.86746 3.23179 1.92157 2.03887 1.89281 2.96484 2.61176 1.88070 1.82123 3.08721 1.82036 3.32521 1.83257 1.84463 3.09545 1.83367 1.84061 3.09979 1.84261 1.88876 3.15643 1.85324 1.86028 1.81672 1.84296 3.50913 1.88115 1.85075 1.59434 2.00285 2.08791 1.76932 2.11374 1.86896 2.70675 1.87671 2.13405 1.93504 1.88305 2.18282 1.57141 1.86690 1.83902 2.08362 2.70695 2.23779 1.88296 2.07429 2.33154 1.82354 1.82726 1.69886 1.84744 1.90825 2.07688 2.13674 1.86229 1.72588 1.83773 1.78658 1.89815 1.87131 1.89588 1.89537 1.84040 2.09071 1.87261 1.88582 2.11929 1.84114 2.04841 2.09253 1.84727 1.85575 1.97023 2.05137 1.83810 1.86165 1.92252 1.82735 1.96559 2.64189 2.01309 1.98944 1.86979 2.24987 2.07469 1.88528 2.75673 1.76068 1.80668 2.05342 1.78130 2.20280 1.80634 2.66549 2.95271 2.88281 3.26814 2.96596 3.02455 3.10688 2.91437 2.93863 3.04546 2.91798 2.97110 2.91585 3.09114 2.89162 3.11535 3.04299 3.12626 3.09054 3.28759 3.01609 3.12331 3.07134 3.25190 2.93168 3.25563 3.10780 3.16309 3.24117 3.25020 3.25861 2.41143 -1.07758 -2.10817 0.68599 0.20974 3.00391 1.73303 -2.17420 -0.36066 -2.94006 -0.56410 1.24944 -0.73777 1.63818 -2.83145 1.82668 -0.19081 -2.25245 -1.48800 2.57936 0.36522 2.93816 0.92516 -1.08045 -2.94023 -0.56613 2.26828 -1.85154 0.00170 2.16506 -2.44854 1.17862 -0.03069 -2.68672 2.22302 -0.43301 0.68202 -1.56715 2.55646 0.30729 -1.58317 2.45084 -2.77338 -0.71256 1.25190 -1.31356 2.67092 1.25816 -1.04053 3.05358 0.75488 0.03430 2.18408 -2.02932 -2.38465 -0.23487 1.83491 2.01698 -2.11642 -0.04663 1.95175 -2.10350 -2.08624 0.14169 -0.31527 1.91266 3.10447 0.78510 -1.09835 -1.26794 2.89448 0.71239 -1.40838 1.54265 -0.61992 -0.47631 -2.63888 0.98796 -0.83439 -2.78794 2.98712 1.16477 -0.78878 -0.12993 -2.29153 -2.33451 1.78707 0.30746 2.96845 -2.02235 0.63864 0.07959 2.31649 -1.86388 2.04602 -2.00027 0.10255 -1.36331 2.81549 0.69804 -0.58661 -2.41642 1.53831 -2.75831 1.69507 -0.63339 1.41330 -0.41650 -2.74496 0.09947 2.87448 -1.09863 0.76057 2.80061 1.71286 -2.29495 -0.26626 -0.00000 0.00000 0.00003 0.00002 0.00004 0.00001 0.00001 0.00003 0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00000 0.00005 0.00005 -0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00004 0.00001 0.00004 0.00000 0.00005 0.00003 -0.00001 0.00004 0.00005 -0.00003 0.00004 0.00006 -0.00001 0.00003 0.00002 0.00005 0.00006 0.00001 0.00007 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00004 -0.00019 -0.00000 -0.00002 -0.00003 -0.00012 -0.00003 -0.00004 -0.00006 -0.00029 0.00001 -0.00002 0.00003 -0.00009 -0.00002 -0.00003 -0.00001 -0.00027 -0.00000 -0.00002 -0.00016 -0.00007 -0.00003 0.00005 -0.00040 -0.00004 0.00010 -0.00006 -0.00012 -0.00026 -0.00000 -0.00002 0.00021 -0.00002 -0.00012 -0.00006 -0.00006 -0.00009 -0.00009 0.00001 -0.00027 -0.00002 0.00003 0.00007 0.00002 -0.00001 -0.00004 -0.00005 0.00010 -0.00004 -0.00004 0.00018 0.00002 -0.00002 -0.00010 -0.00014 0.00004 -0.00005 0.00008 0.00009 -0.00002 0.00003 -0.00009 0.00004 -0.00005 0.00002 0.00007 -0.00010 -0.00017 0.00014 -0.00028 -0.00001 0.00014 -0.00004 -0.00004 -0.00005 0.00002 0.00011 -0.00002 0.00000 0.00001 -0.00006 -0.00006 0.00001 0.00009 -0.00006 -0.00010 -0.00000 0.00006 0.00000 0.00010 0.00005 0.00009 -0.00006 0.00007 -0.00004 -0.00001 0.00007 -0.00001 0.00001 -0.00006 -0.00003 0.00005 0.00004 0.00009 -0.00007 0.00017 -0.00001 -0.00026 -0.00017 0.00018 0.00011 0.00011 -0.00003 -0.00004 -0.00015 0.00004 0.00003 0.00004 0.00015 -0.00002 -0.00022 -0.00001 -0.00008 -0.00004 -0.00012 0.00017 -0.00018 -0.00002 0.00018 -0.00015 -0.00017 0.00006 0.00003 0.00010 -0.00026 -0.00006 -0.00023 0.00002 0.00014 0.00006 0.00022 -0.00015 0.00026 -0.00006 -0.00015 -0.00001 -0.00010 -0.00002 0.00071 0.00009 0.00065 0.00003 0.00081 0.00019 -0.00021 -0.00013 -0.00019 -0.00002 0.00006 -0.00000 -0.00020 -0.00012 -0.00019 -0.00003 -0.00009 0.00002 0.00002 0.00015 0.00006 0.00000 -0.00009 -0.00016 0.00001 0.00019 0.00018 0.00041 -0.00003 0.00020 -0.00067 0.00016 -0.00083 0.00000 -0.00075 0.00008 -0.00015 -0.00010 -0.00012 -0.00008 -0.00009 -0.00005 -0.00020 -0.00004 -0.00005 -0.00016 -0.00020 -0.00024 -0.00028 -0.00029 -0.00033 -0.00007 -0.00014 -0.00008 -0.00006 -0.00014 -0.00007 -0.00004 -0.00011 -0.00005 0.00001 0.00017 0.00010 0.00025 0.00008 0.00024 0.00016 0.00002 0.00010 0.00005 0.00022 0.00008 0.00025 0.00004 -0.00002 -0.00005 -0.00010 -0.00004 0.00009 0.00012 -0.00009 0.00005 0.00007 0.00009 0.00012 -0.00004 -0.00001 0.00072 0.00011 0.00052 -0.00009 -0.00038 -0.00032 -0.00031 -0.00044 -0.00038 -0.00037 0.00008 0.00010 0.00003 0.00015 0.00004 0.00008 0.00019 0.00009 0.00013 0.00018 0.00007 0.00011 -0.00023 -0.00086 0.00039 0.00035 0.00028 -0.00013 0.00006 -0.00009 0.00014 0.00001 0.00003 0.00002 0.00004 0.00010 0.00000 0.00003 0.00002 -0.00029 0.00006 0.00003 0.00006 -0.00020 0.00025 0.00003 0.00001 -0.00017 -0.00014 0.00003 -0.00005 -0.00001 0.00009 0.00008 -0.00042 0.00013 0.00002 0.00002 -0.00042 -0.00003 0.00009 0.00004 -0.00007 0.00004 -0.00004 0.00006 0.00004 -0.00021 0.00005 0.00006 -0.00029 0.00005 0.00010 -0.00024 0.00004 0.00003 0.00005 0.00006 0.00028 0.00012 0.00002 -0.00021 0.00008 0.00003 0.00002 0.00004 0.00002 -0.00003 -0.00003 0.00021 0.00008 -0.00008 0.00008 -0.00005 0.00003 -0.00007 0.00005 -0.00009 0.00021 -0.00011 -0.00004 -0.00016 0.00003 0.00005 0.00020 -0.00009 0.00001 0.00019 0.00013 0.00003 -0.00006 -0.00026 -0.00014 0.00003 -0.00002 0.00003 0.00005 0.00003 0.00014 0.00001 -0.00024 0.00012 -0.00000 0.00015 0.00003 -0.00002 0.00002 0.00003 -0.00001 0.00008 0.00002 -0.00005 0.00003 -0.00008 -0.00010 0.00007 0.00012 0.00003 0.00014 0.00006 -0.00027 -0.00003 0.00011 0.00006 0.00009 -0.00037 0.00002 0.00001 0.00012 0.00004 0.00036 0.00025 0.00012 0.00031 -0.00016 0.00006 -0.00051 0.00002 0.00003 -0.00006 0.00008 -0.00013 -0.00001 0.00026 -0.00009 0.00021 -0.00005 -0.00019 -0.00002 0.00008 0.00012 0.00000 -0.00013 -0.00025 0.00009 0.00012 0.00021 -0.00007 -0.00028 -0.00007 -0.00008 -0.00007 -0.00009 -0.00004 -0.00006 0.00004 0.00034 0.00014 -0.00017 0.00013 -0.00007 -0.00007 0.00022 0.00003 -0.00020 -0.00023 -0.00030 0.00039 0.00036 0.00029 -0.00008 -0.00031 -0.00036 -0.00043 -0.00010 -0.00001 0.00020 -0.00026 -0.00005 -0.00025 -0.00029 -0.00016 -0.00019 -0.00016 -0.00020 0.00032 0.00012 0.00020 0.00001 0.00025 0.00006 -0.00008 0.00009 0.00015 0.00071 0.00042 0.00043 0.00015 0.00065 0.00036 -0.00005 -0.00003 -0.00012 0.00000 0.00002 -0.00007 0.00008 0.00009 0.00001 -0.00030 0.00002 -0.00023 0.00009 -0.00033 -0.00000 0.00031 -0.00000 0.00032 0.00005 -0.00016 -0.00002 -0.00023 -0.00011 -0.00026 -0.00008 -0.00023 -0.00013 0.00022 0.00004 -0.00002 0.00033 0.00015 0.00022 0.00002 0.00036 0.00016 -0.00021 -0.00042 -0.00018 -0.00039 0.00014 0.00010 0.00007 0.00017 0.00013 0.00010 0.00022 0.00015 0.00026 -0.00013 -0.00018 -0.00005 -0.00011 -0.00016 -0.00003 -0.00007 -0.00013 0.00001 0.00075 0.00060 -0.00043 -0.00043 -0.00075 -0.00005 0.00031 -0.00018 0.00018 -0.00018 0.00003 -0.00000 0.00000 -0.00003 -0.00002 -0.00000 -0.00004 -0.00057 0.00007 0.00001 0.00008 -0.00029 0.00023 -0.00000 -0.00000 -0.00045 -0.00014 0.00000 -0.00021 -0.00009 0.00006 0.00012 -0.00082 0.00009 0.00011 -0.00004 -0.00054 -0.00029 0.00009 0.00002 0.00014 0.00002 -0.00015 -0.00000 -0.00002 -0.00030 -0.00003 0.00007 -0.00056 0.00003 0.00013 -0.00017 0.00006 0.00002 0.00001 0.00002 0.00038 0.00007 -0.00002 -0.00002 0.00010 0.00001 -0.00008 -0.00010 0.00007 -0.00008 0.00006 0.00030 0.00006 -0.00005 -0.00000 -0.00002 -0.00002 -0.00005 0.00013 -0.00019 0.00004 0.00003 -0.00032 -0.00017 0.00017 0.00001 0.00015 -0.00014 0.00003 0.00029 0.00012 0.00004 -0.00006 -0.00033 -0.00020 0.00004 0.00007 -0.00003 -0.00005 0.00003 0.00020 0.00001 -0.00014 0.00016 0.00009 0.00009 0.00010 -0.00006 0.00001 0.00010 -0.00002 0.00010 -0.00004 -0.00008 0.00007 -0.00004 -0.00001 0.00001 0.00029 0.00001 -0.00012 -0.00011 -0.00009 0.00007 0.00022 0.00003 0.00005 -0.00052 0.00006 0.00005 0.00017 0.00019 0.00034 0.00003 0.00011 0.00023 -0.00020 -0.00006 -0.00034 -0.00016 0.00000 0.00012 -0.00007 -0.00030 0.00005 0.00029 0.00001 -0.00005 -0.00010 -0.00041 0.00000 0.00022 0.00018 0.00022 -0.00028 0.00001 0.00003 -0.00003 0.00019 -0.00016 -0.00031 0.00064 0.00000 0.00058 -0.00005 0.00076 0.00013 -0.00017 0.00021 -0.00006 -0.00019 0.00019 -0.00007 -0.00027 0.00010 -0.00016 -0.00023 -0.00032 -0.00028 0.00041 0.00051 0.00035 -0.00008 -0.00040 -0.00051 -0.00042 0.00009 0.00017 0.00061 -0.00029 0.00015 -0.00092 -0.00013 -0.00098 -0.00019 -0.00092 -0.00013 0.00017 0.00002 0.00008 -0.00007 0.00016 0.00001 -0.00028 0.00005 0.00010 0.00055 0.00022 0.00019 -0.00014 0.00036 0.00003 -0.00012 -0.00018 -0.00020 -0.00006 -0.00012 -0.00015 0.00004 -0.00002 -0.00004 -0.00029 0.00019 -0.00014 0.00034 -0.00025 0.00023 0.00047 0.00001 0.00042 0.00011 0.00006 0.00006 0.00001 -0.00008 -0.00027 -0.00013 -0.00033 -0.00018 0.00031 0.00016 -0.00011 0.00038 0.00023 0.00031 0.00014 0.00032 0.00015 0.00051 -0.00031 0.00034 -0.00048 -0.00024 -0.00022 -0.00024 -0.00027 -0.00025 -0.00027 0.00030 0.00025 0.00029 0.00002 -0.00014 0.00003 0.00009 -0.00007 0.00010 0.00011 -0.00006 0.00012 0.00052 -0.00027 -0.00004 -0.00009 -0.00047 -0.00018 0.00037 -0.00027 3.44852 3.59134 1.86111 1.82048 1.81673 3.47640 1.85228 1.82036 1.85406 3.41035 1.87053 1.82004 3.54657 3.19120 3.44302 1.84537 1.86939 3.19281 3.28137 1.82110 3.38024 3.53878 1.88863 1.86759 3.23097 1.92167 2.03899 1.89278 2.96430 2.61147 1.88078 1.82125 3.08735 1.82038 3.32506 1.83257 1.84461 3.09514 1.83363 1.84069 3.09924 1.84264 1.88889 3.15626 1.85331 1.86030 1.81673 1.84297 3.50951 1.88122 1.85072 1.59431 2.00296 2.08792 1.76923 2.11364 1.86902 2.70667 1.87677 2.13435 1.93509 1.88300 2.18282 1.57139 1.86687 1.83898 2.08375 2.70676 2.23783 1.88299 2.07397 2.33137 1.82371 1.82727 1.69901 1.84729 1.90829 2.07717 2.13686 1.86233 1.72583 1.83741 1.78638 1.89818 1.87138 1.89584 1.89532 1.84043 2.09091 1.87263 1.88568 2.11945 1.84122 2.04850 2.09262 1.84721 1.85576 1.97033 2.05135 1.83820 1.86161 1.92244 1.82743 1.96555 2.64189 2.01310 1.98973 1.86981 2.24975 2.07458 1.88519 2.75680 1.76090 1.80671 2.05346 1.78078 2.20285 1.80639 2.66566 2.95290 2.88315 3.26817 2.96608 3.02478 3.10668 2.91431 2.93829 3.04530 2.91799 2.97122 2.91578 3.09084 2.89167 3.11564 3.04300 3.12621 3.09044 3.28717 3.01610 3.12353 3.07152 3.25212 2.93140 3.25564 3.10782 3.16306 3.24136 3.25003 3.25831 2.41207 -1.07758 -2.10759 0.68594 0.21050 3.00403 1.73286 -2.17400 -0.36071 -2.94024 -0.56391 1.24937 -0.73804 1.63829 -2.83161 1.82645 -0.19113 -2.25273 -1.48759 2.57987 0.36557 2.93808 0.92476 -1.08097 -2.94065 -0.56604 2.26845 -1.85093 0.00141 2.16522 -2.44946 1.17849 -0.03167 -2.68691 2.22210 -0.43313 0.68219 -1.56713 2.55654 0.30722 -1.58302 2.45085 -2.77366 -0.71251 1.25201 -1.31301 2.67114 1.25836 -1.04067 3.05394 0.75491 0.03419 2.18391 -2.02952 -2.38472 -0.23499 1.83477 2.01702 -2.11644 -0.04668 1.95146 -2.10331 -2.08638 0.14203 -0.31552 1.91289 3.10494 0.78512 -1.09793 -1.26784 2.89454 0.71245 -1.40836 1.54258 -0.62019 -0.47644 -2.63921 0.98778 -0.83408 -2.78778 2.98701 1.16515 -0.78855 -0.12962 -2.29139 -2.33419 1.78722 0.30797 2.96813 -2.02200 0.63816 0.07935 2.31627 -1.86412 2.04575 -2.00052 0.10228 -1.36301 2.81574 0.69833 -0.58659 -2.41656 1.53834 -2.75822 1.69500 -0.63329 1.41341 -0.41656 -2.74485 0.09999 2.87422 -1.09867 0.76048 2.80014 1.71267 -2.29458 -0.26654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000016 0.000952 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.465457e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 3 4 4 4 6 6 6 7 8 10 12 12 13 14 14 14 14 16 16 17 17 17 18 19 20 20 20 23 23 26 26 26 29 29 29 32 32 32 35 35 38 38 40 41 41 11 33 43 45 10 6 12 5 8 36 7 9 28 10 12 11 13 21 32 15 43 44 46 23 38 18 19 25 41 35 21 22 25 24 37 27 28 46 30 31 34 33 34 42 36 37 39 40 41 42 44 1.8248 1.9005 0.9848 0.9634 0.9614 1.8396 0.9802 0.9633 0.9812 1.805 0.9898 0.9631 1.8767 1.6889 1.8218 0.9765 0.9892 1.6898 1.7365 0.9637 1.7889 1.8727 0.9994 0.9882 1.7102 1.0169 1.0789 1.0016 1.5689 1.3821 0.9952 0.9638 1.6337 0.9633 1.7596 0.9698 0.9761 1.638 0.9703 0.974 1.6403 0.9751 0.9995 1.6703 0.9807 0.9844 0.9614 0.9753 1.857 0.9955 0.9794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 11 11 11 33 33 43 6 5 5 8 3 3 3 7 7 9 4 2 2 7 3 3 3 8 8 13 15 15 15 43 43 44 18 18 19 21 21 22 16 16 24 27 27 28 30 30 31 13 13 13 33 33 34 1 19 19 36 16 16 39 38 18 18 18 40 40 42 14 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 8 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 33 35 35 35 38 38 38 40 41 41 41 41 41 41 44 33 43 45 43 45 45 12 8 36 36 7 9 28 9 28 28 12 7 11 11 8 13 21 13 21 21 43 44 46 44 46 46 19 25 25 22 25 25 24 37 37 28 46 46 31 34 34 33 34 42 34 42 42 32 36 37 37 39 40 40 41 40 42 44 42 44 44 41 91.3487 114.755 119.6284 101.3744 121.1083 107.0834 155.0856 107.5274 122.2718 110.8693 107.8909 125.0666 90.0349 106.9653 105.3682 119.3828 155.0968 128.2161 107.8859 118.8481 133.5876 104.481 104.6943 97.3373 105.8502 109.3348 118.9963 122.4264 106.7013 98.8857 105.2943 102.3636 108.7559 107.2184 108.6257 108.5965 105.4474 119.7888 107.2929 108.0497 121.4262 105.4893 117.3653 119.8929 105.8405 106.3268 112.8859 117.5351 105.3154 106.6645 110.1524 104.6995 112.62 151.3694 115.3418 113.9863 107.1313 128.9083 118.8711 108.0185 157.9488 100.8795 103.5149 117.6521 102.0611 126.2109 103.4958 152.7213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 6 1 12 23 17 17 12 17 6 29 4 23 32 1 14 6 1 12 23 17 17 12 17 6 29 4 23 32 1 7 11 13 16 18 19 21 25 28 34 36 37 42 43 46 7 11 13 16 18 19 21 25 28 34 36 37 42 43 10 10 32 38 41 35 20 20 26 32 35 35 41 14 26 10 10 32 38 41 35 20 20 26 32 35 35 41 14 13 3 2 1 3 1 14 1 1 4 1 1 14 3 2 13 3 2 1 3 1 14 1 1 4 1 1 14 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.1729 187.2505 169.9373 173.294 178.011 166.981 168.3711 174.492 167.188 170.2318 167.066 177.1093 165.6776 178.4965 174.3504 179.1214 177.0749 188.3649 172.8095 178.9527 175.9746 186.3199 167.9731 186.534 178.0637 181.2316 185.7052 186.2227 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 33 33 43 43 45 45 11 11 11 33 33 33 45 45 45 11 43 45 12 12 12 6 6 6 5 36 5 5 8 8 3 3 9 9 28 28 3 3 7 7 9 9 4 4 4 3 3 8 8 13 13 3 3 3 8 8 8 21 21 21 15 15 43 43 44 44 15 43 46 18 18 19 19 18 18 25 25 19 19 19 25 25 25 16 16 24 24 24 24 37 37 30 30 30 31 31 31 13 34 42 13 13 13 33 33 33 34 34 34 16 39 38 38 38 18 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 38 38 40 40 40 41 41 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 33 33 33 6 6 6 12 12 12 8 8 35 35 35 35 10 10 10 10 10 10 26 26 26 26 26 26 12 12 12 20 20 20 20 20 20 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 44 44 44 20 20 20 20 35 35 35 35 41 41 41 41 41 41 35 35 35 35 38 38 38 38 32 32 32 32 32 32 33 33 33 41 41 41 41 41 41 41 41 41 40 40 41 41 41 44 44 2 7 2 7 2 7 15 44 46 15 44 46 15 44 46 32 32 32 7 9 28 8 13 21 12 12 19 37 19 37 2 11 2 11 2 11 27 46 27 46 27 46 3 13 21 22 25 22 25 22 25 33 34 42 33 34 42 33 34 42 27 28 27 28 27 28 41 41 41 21 22 21 22 36 37 36 37 40 42 44 40 42 44 19 36 19 36 39 40 39 40 13 33 42 13 33 42 1 1 1 18 40 44 18 40 44 18 40 44 41 41 18 42 44 14 14 138.1649 -61.7411 -120.7894 39.3046 12.0171 172.1111 99.2952 -124.5727 -20.6642 -168.453 -32.3208 71.5877 -42.2711 93.8611 -162.2304 104.661 -10.9324 -129.0558 -85.2564 147.7866 20.9254 168.3442 53.0076 -61.9054 -168.4628 -32.4368 129.963 -106.0854 0.0975 124.0491 -140.2909 67.5299 -1.7585 -153.9377 127.3696 -24.8096 39.0769 -89.7911 146.4742 17.6061 -90.7091 140.4229 -158.9029 -40.8265 71.7287 -75.2617 153.0326 72.0875 -59.6182 174.9575 43.2517 1.9654 125.1388 -116.2712 -136.6305 -13.4571 105.1329 115.5647 -121.2619 -2.672 111.8272 -120.5218 -119.5327 8.1183 -18.0638 109.5873 177.8729 44.9831 -62.931 -72.6477 165.8413 40.817 -80.694 88.3876 -35.5188 -27.2903 -151.1967 56.606 -47.8069 -159.7371 171.1491 66.7363 -45.194 -7.4443 -131.2952 -133.7574 102.3917 17.616 170.0794 -115.8721 36.5913 4.5602 132.7251 -106.7926 117.2282 -114.6069 5.8755 -78.1119 161.3159 39.9945 -33.6104 -138.4505 88.1385 -158.0393 97.1205 -36.2905 80.9762 -23.864 -157.2749 5.6993 164.6957 -62.9467 43.5772 160.4632 98.1395 -131.4909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0501694369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3015,-.4052,2.4819;-.6904,-.8306,5.3131;2.0309,-.4221,1.8325;2.5857,2.2517,-.4969;3.4718,2.6204,-.4884;1.6343,-1.5867,3.1569;.9165,-1.2003,3.725;2.5698,1.5224,.1515;2.3147,-1.9122,3.751;-.374,-.5224,4.4625;-1.146,-.4713,3.8697;1.9424,-.0116,.9469;.9919,.2565,.8902;-2.0704,-2.4723,.7574;-2.648,-3.2399,.7685;-1.5874,2.3422,-2.917;.6622,-.8933,-2.6059;-.2471,-.8885,-2.1624;1.0207,.1555,-2.7062;2.1149,-2.0005,-.7638;2.1619,-1.2499,-.1101;3.0101,-2.3027,-.9382;-.7974,2.936,-2.8044;-.914,3.6771,-3.4043;1.277,-1.4019,-1.9981;.3517,-3.2514,1.255;.9414,-3.1232,.5004;.7891,-2.8015,1.9995;-.2978,3.2857,-.0368;.6575,3.4137,-.0335;-.5632,3.3451,-.9709;-.5957,.8099,.6481;-1.1976,.6415,1.3961;-.5573,1.7946,.4617;1.4081,1.4002,-2.7935;1.9104,1.7199,-2.009;.6421,2.0113,-2.9118;-2.7898,1.2254,-2.9587;-3.0919,.8803,-3.8011;-2.5534,.4579,-2.4085;-1.5548,-.662,-1.3146;-1.2407,-.0468,-.5984;-2.3417,-1.2159,1.9231;-1.8871,-1.4348,-.8187;-3.2038,-.1061,2.6172;-1.1459,-2.8096,.9543; 0.000000 3.285147 0.000000 4.380819 4.437021 0.000000 6.310049 7.347804 3.589357 0.000000 7.162927 7.930405 4.088956 0.959797 0.000000 4.164359 3.259662 1.807624 5.384137 5.862082 0.000000 3.540104 2.289310 2.330023 5.703270 6.235392 0.993648 0.000000 5.733671 6.542754 2.626236 0.976060 1.558473 4.424208 4.787073 0.000000 5.019047 3.555448 2.445709 5.954563 6.313159 0.960131 1.569304 4.981749 0.000000 2.766217 0.958410 3.565200 6.407192 7.012820 2.621170 1.633608 5.606435 3.109169 0.000000 1.807036 1.555662 3.774360 6.356753 7.062333 3.079392 2.192327 5.622025 3.750651 0.974773 0.000000 4.530096 5.163949 0.980121 2.760629 3.365468 2.731267 3.191116 1.838259 3.407894 4.241034 4.277013 0.000000 3.717221 4.855359 1.558229 2.906049 3.693015 2.991321 3.188107 2.153519 3.825884 3.903120 3.738758 0.989236 0.000000 2.701875 5.035289 4.709602 6.750476 7.629128 4.501898 4.398394 6.152682 5.338968 4.517518 3.813783 4.711065 4.103869 0.000000 3.330349 5.503665 5.564597 7.690950 8.565909 5.174556 5.060243 7.091174 5.940244 5.118757 4.420232 5.614818 5.048616 0.960700 0.000000 6.099680 8.865992 6.579609 4.824840 5.618768 7.918796 7.933092 5.231564 8.819756 8.008513 7.360026 5.738435 5.049482 6.075649 6.772534 0.000000 5.908228 8.033951 4.668536 4.247233 4.972299 5.885207 6.343409 4.132489 6.646715 7.153617 6.736579 3.878039 3.695035 4.612162 5.277350 3.952929 0.000000 5.101323 7.488892 4.622413 4.545271 5.380028 5.685288 6.009368 4.370468 6.525281 6.636288 6.113001 3.902722 3.487754 3.789222 4.459120 3.578075 1.011707 0.000000 6.186117 8.258959 4.685558 3.424036 4.123318 6.147196 6.573389 3.526199 6.902566 7.334595 6.952047 3.771343 3.597923 5.334551 6.087895 3.409977 1.112991 1.730078 0.000000 5.708234 6.794680 3.039654 4.286556 4.823866 3.971676 4.714427 3.668144 4.520058 5.974451 5.868727 2.629123 3.015100 4.478126 5.154562 6.099337 2.594140 2.961749 3.101412 0.000000 5.230005 6.141832 2.115660 3.548340 4.103424 3.326359 4.032479 2.814270 3.920394 5.279044 5.233266 1.642797 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0.3535739 0.2193840 0.2057139 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= 526 526 526 526 526 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 1.34D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 527 527 527 527 527 MxSgAt= 46 MxSgA2= 46. 1 6.49933377e-01 -7.16576984e-02 1.55303401e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1 0.003669271 0.001621789 0.000515846 -0.001236887 -0.000580873 0.003850237 0.000214389 -0.000676120 0.000955868 -0.004016760 0.001125035 -0.001786201 0.003182280 0.001860085 0.000376357 -0.000371805 -0.000388678 -0.003168059 0.000327252 0.000071032 0.001415559 0.000748332 -0.002846580 0.002817989 0.002314446 -0.001147525 0.002055396 0.001750337 0.000978360 -0.001655413 -0.002909835 0.000247774 -0.001210602 0.000627213 0.001753795 -0.001255690 -0.000804648 0.000417809 0.000537679 0.000274180 0.002569975 -0.001215828 -0.002122911 -0.002476580 0.000031405 -0.000998564 0.000702777 -0.000592737 -0.000289210 -0.001534694 -0.001093515 0.001068095 -0.000321370 -0.000484941 -0.000562921 -0.001875783 0.000080214 -0.001872447 -0.002152738 0.000248112 0.001090330 0.000870426 0.000977635 0.002755138 -0.001496211 -0.000403371 0.001549854 -0.000384424 0.002121598 -0.000589237 0.002763032 -0.001867153 -0.000839646 0.000450064 -0.000916316 -0.001554134 -0.000677096 0.000139064 0.002951465 0.000504157 -0.003017650 0.002115973 0.001271440 0.002310633 -0.001383023 -0.000071404 0.000956106 0.004201259 0.000728882 -0.000242729 -0.000501870 0.000910138 -0.002916383 0.000329664 0.000130157 0.000217999 -0.001575883 -0.000129987 0.001651938 -0.000255298 -0.000242310 0.000926242 0.000905477 0.002030971 -0.000602423 0.000370841 0.000481122 0.000373503 -0.000129344 0.000749259 -0.000098486 0.000900083 0.001852713 0.001288199 -0.002276144 -0.001094464 -0.002985208 0.000437040 -0.003366680 0.001646799 -0.001694489 0.000776174 -0.001671379 0.000082114 -0.000318354 0.000759459 -0.001251199 -0.001508664 -0.001140880 -0.001122546 -0.001365765 0.001137246 -0.003170192 0.000928888 0.000827718 -0.000336039 -0.001139552 0.000106163 0.004201259 0.001577496 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.56162608116 -1147.56162774816 -0.000001666995 -1147.56162774998 -0.000000001820 -1147.56162776846 -0.000000018484 -1147.56162776910 -0.000000000636 -1147.56162776905 0.000000000049 -1147.56162777 6 1.143862438280e+03 -5.655468080932e+03 1.884337929080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT35573.800S Tue Nov 5 10:47:19 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 46 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 H -0.705015 0.299446 0.383229 -0.699231 0.328983 -0.761299 0.431171 0.357091 0.314571 -0.657970 0.385146 -0.708011 0.362241 -0.793382 0.325858 0.441073 -0.632719 0.436321 0.488429 -0.738140 0.399968 0.323545 -0.779281 0.323005 0.432932 -0.620222 0.311104 0.352965 -0.570664 0.289017 0.348359 -0.835978 0.386104 0.472422 -0.625276 0.375069 0.384421 -0.634500 0.289806 0.361605 -0.760548 0.370353 0.389810 0.395650 0.309687 0.452856 1.00000 -19.29247 -19.26981 -19.25946 -19.25831 -19.25331 -19.25325 -19.24952 -19.24949 -19.24938 -19.24860 -19.24377 -19.23914 -19.23913 -19.23181 -19.22536 -1.20028 -1.16009 -1.15558 -1.15192 -1.14632 -1.14360 -1.14165 -1.14029 -1.13311 -1.13091 -1.12676 -1.12255 -1.12132 -1.11601 -1.10929 -0.70261 -0.69740 -0.68427 -0.68084 -0.67722 -0.67001 -0.66768 -0.66567 -0.66333 -0.66097 -0.65943 -0.65559 -0.65276 -0.65028 -0.64374 -0.63852 -0.57734 -0.57120 -0.56490 -0.55108 -0.54223 -0.53711 -0.53358 -0.52798 -0.51753 -0.51306 -0.50731 -0.50409 -0.49939 -0.48793 -0.48086 -0.46530 -0.45873 -0.45763 -0.45595 -0.45246 -0.45172 -0.45074 -0.44915 -0.44872 -0.44440 -0.43267 -0.43245 -0.43033 -0.42311 -0.12272 -0.09709 -0.09146 -0.08230 -0.07262 -0.06338 -0.05343 -0.04427 -0.03854 -0.03137 -0.02130 -0.01346 -0.01043 -0.00053 0.00216 0.00610 0.00987 0.01139 0.01704 0.02016 0.02514 0.02989 0.03325 0.04109 0.04672 0.05148 0.05671 0.05830 0.06135 0.06539 0.06687 0.07083 0.07851 0.08242 0.08833 0.08927 0.09758 0.09921 0.10192 0.10748 0.10801 0.11186 0.11569 0.12501 0.12576 0.12941 0.13130 0.13366 0.13631 0.13929 0.14228 0.14864 0.15173 0.15633 0.15799 0.15855 0.16070 0.16366 0.16840 0.17044 0.17272 0.17715 0.17837 0.18196 0.18521 0.19017 0.19362 0.19921 0.20338 0.20529 0.21798 0.22725 0.23172 0.24217 0.24884 0.25515 0.25962 0.27139 0.27978 0.29602 0.30911 0.32327 0.33358 0.33946 0.34363 0.35019 0.35983 0.37110 0.37928 0.39397 0.39779 0.40605 0.41544 0.42194 0.42756 0.42960 0.44015 0.44561 0.45156 0.45293 0.45789 0.46641 0.46812 0.47391 0.47578 0.47934 0.48969 0.50272 0.50344 0.51012 0.51556 0.52608 0.53117 0.53774 0.54432 0.55737 0.57097 0.58186 0.58888 0.59700 0.60579 0.61647 0.80428 0.81806 0.82393 0.83498 0.83677 0.85303 0.85811 0.85979 0.87045 0.87518 0.88370 0.88811 0.89189 0.89936 0.90225 0.90505 0.91517 0.92494 0.92601 0.93139 0.93611 0.94078 0.94407 0.94923 0.95215 0.95746 0.96025 0.96773 0.97039 0.97670 0.98007 0.98281 0.98472 0.99198 0.99985 1.00634 1.01270 1.02230 1.02858 1.03310 1.04989 1.05680 1.06829 1.08290 1.09776 1.12056 1.13126 1.14002 1.14263 1.14815 1.15854 1.16067 1.16835 1.17653 1.18296 1.19107 1.20371 1.20706 1.21213 1.22583 1.23395 1.23809 1.24283 1.24860 1.26037 1.27099 1.28310 1.28852 1.29715 1.30263 1.30498 1.31996 1.33051 1.34173 1.35229 1.35942 1.36823 1.37094 1.37696 1.38316 1.39174 1.39559 1.40602 1.42084 1.42559 1.43876 1.44611 1.45256 1.45876 1.46356 1.47771 1.48940 1.49397 1.49718 1.50250 1.51272 1.51903 1.52754 1.53040 1.55392 1.56843 1.57226 1.58107 1.59367 1.60054 1.61262 1.62846 1.63343 1.63710 1.64357 1.66864 1.67463 1.67754 1.70218 1.71007 1.71661 1.73074 1.76447 1.78057 1.79075 1.84183 1.90241 1.90877 1.91125 1.91615 1.92119 1.92814 1.94234 1.94598 2.03270 2.05786 2.07759 2.08262 2.11756 2.12636 2.14199 2.14616 2.15838 2.17024 2.17648 2.18622 2.19620 2.20963 2.22187 2.23474 2.23833 2.24501 2.25444 2.26112 2.27460 2.29026 2.34587 2.34879 2.35731 2.36870 2.39500 2.41611 2.42085 2.42936 2.43017 2.43399 2.48444 2.50980 2.52237 2.53361 2.55539 2.56122 2.56831 2.57700 2.59513 2.60237 2.61652 2.62655 2.65698 2.66653 2.68731 2.70300 2.71645 2.73095 2.74484 2.76647 2.77816 2.79514 2.83085 2.95249 2.96034 2.96321 2.97162 2.97523 2.98319 2.98627 2.99044 2.99447 2.99777 3.00249 3.01251 3.01578 3.01817 3.02264 3.02714 3.03443 3.03970 3.04129 3.04203 3.05617 3.06200 3.06506 3.07205 3.07958 3.09254 3.11123 3.15516 3.17098 3.17693 3.17932 3.18445 3.18856 3.19344 3.19465 3.20104 3.20563 3.21352 3.21977 3.22306 3.23515 3.24125 3.25241 3.26498 3.47974 3.57302 3.57637 3.58841 3.59172 3.59650 3.59908 3.60694 3.61514 3.62086 3.62545 3.64337 3.64860 3.66270 3.68977 3.73629 3.76306 3.77418 3.78217 3.78534 3.78906 3.79419 3.79797 3.80172 3.80697 3.81092 3.82033 3.82787 3.86327 3.88007 3.90203 4.84119 4.84497 4.86554 4.88594 4.89609 4.90355 4.90930 4.91073 4.91662 4.91825 4.92176 4.95144 5.00620 5.02023 5.04955 5.23325 5.26574 5.27653 5.28509 5.29347 5.30433 5.30750 5.32862 5.34730 5.36971 5.37762 5.39080 5.40862 5.41196 5.52142 5.53448 5.53491 5.54792 5.54907 5.55170 5.56014 5.56364 5.56869 5.57111 5.58481 5.59584 5.61799 5.62436 5.63997 5.74442 49.74956 49.76728 49.77377 49.78836 49.79231 49.79343 49.80008 49.80104 49.80569 49.81802 49.82654 49.83327 49.83714 49.85043 49.87024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 H -0.694244 0.322364 0.394847 -0.708606 0.333284 -0.744634 0.419293 0.354221 0.321108 -0.688753 0.383002 -0.719285 0.359797 -0.771021 0.326590 0.419823 -0.591497 0.433575 0.495676 -0.713641 0.378101 0.327448 -0.751694 0.328021 0.420403 -0.634649 0.312483 0.356871 -0.605868 0.307544 0.349668 -0.808044 0.375656 0.464658 -0.654046 0.366909 0.386450 -0.680178 0.318117 0.366365 -0.758430 0.372310 0.377162 0.400466 0.312126 0.440252 1.00000 7.75385677e-01 1.38259593e-01 1.95457341e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9708 0.3514 0.0497 2.0025 -41.3292 -47.5689 -86.3245 -2.2605 -4.6130 -0.4612 17.0783 10.8386 -27.9170 -2.2605 -4.6130 -0.4612 -2.5260 4.6170 15.3577 19.9123 35.5008 -89.5440 42.1539 0.4959 10.8121 -32.4915 -2316.9412 -1130.9676 -1460.8869 -312.8232 -110.3403 33.2984 68.3918 -102.3020 -78.8837 -549.4102 -709.0884 -348.4086 41.2725 17.5884 69.3984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.5616278 6.44E-9 3.139E-5 7.5889094,-12.712765,5.1238556,2.5585844,3.3810218,-14.2293069 C01 [X(H31O15)] -0.1107585 -0.4797717 0.6150385 0.000014579 -0.000012853 0.000018707 -0.000021061 0.000000911 0.000032988 0.000023810 0.000005672 -0.000001526 -0.000026458 -0.000014054 -0.000047650 0.000022678 0.000014991 0.000015055 -0.000004079 -0.000011015 -0.000028869 -0.000031844 0.000022347 0.000004652 0.000031574 -0.000006829 0.000027649 0.000021628 -0.000012567 0.000015320 0.000047470 -0.000000739 0.000003341 -0.000017577 0.000009464 -0.000034385 -0.000040628 -0.000020979 -0.000028397 -0.000008509 -0.000003148 0.000013421 -0.000066077 0.000007326 -0.000017052 -0.000014708 -0.000020463 -0.000007980 -0.000045194 -0.000051347 0.000004663 0.000032800 -0.000001432 -0.000012173 -0.000046707 -0.000005569 0.000034554 0.000023158 0.000007456 -0.000011246 -0.000020980 -0.000020395 -0.000029763 0.000000005 0.000055673 0.000058643 0.000034852 -0.000024155 -0.000004178 0.000045717 0.000012815 0.000005164 -0.000009625 0.000029769 -0.000020730 -0.000014944 -0.000002005 -0.000022041 -0.000067868 -0.000006439 0.000001404 0.000040276 0.000001486 -0.000025827 0.000020239 0.000011028 0.000029822 -0.000037021 -0.000027989 0.000057846 0.000044576 0.000004495 0.000003264 -0.000024779 0.000008151 -0.000042650 0.000024194 -0.000065774 -0.000024519 -0.000027367 0.000006003 0.000031803 0.000012430 0.000078098 -0.000020979 -0.000015096 -0.000023013 -0.000003972 0.000016216 0.000015600 0.000022453 -0.000010898 0.000005812 -0.000004350 0.000048237 0.000124653 0.000026358 -0.000033761 -0.000031551 -0.000023553 -0.000004354 -0.000064615 -0.000002652 -0.000008265 -0.000070612 -0.000078846 0.000016602 0.000070259 0.000044394 0.000012782 -0.000016358 -0.000027258 0.000016147 0.000007668 0.000043047 -0.000017247 0.000016417 0.000006580 0.000065075 -0.000002196 0.000019469 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.437,-.4466,2.457;-.6917,-.4363,5.297;2.0716,-.4154,1.8547;2.5896,2.263,-.4378;3.441,2.7083,-.3689;1.698,-1.614,3.1993;.9689,-1.2346,3.7509;2.5893,1.5243,.2079;2.3471,-1.9837,3.8072;-.4274,-.5195,4.3765;-1.2366,-.5086,3.8299;1.9499,.0009,.9757;.9898,.2373,.9448;-2.1227,-2.5622,.7282;-2.6642,-3.3593,.738;-1.5687,2.4651,-2.9644;.6479,-.9295,-2.6123;-.2546,-.9384,-2.144;.9757,.0933,-2.7146;2.2023,-1.9844,-.7876;2.2569,-1.238,-.1316;3.0936,-2.3083,-.9596;-.7807,3.0553,-2.8785;-.9083,3.7932,-3.4845;1.2939,-1.4148,-2.0202;.4041,-3.1408,1.1903;1.0114,-3.0138,.4449;.8499,-2.7406,1.9609;-.1316,3.2169,-.1172;.8378,3.2168,-.1613;-.4392,3.3634,-1.0296;-.6417,.7791,.6991;-1.274,.6512,1.4302;-.5664,1.7502,.4749;1.3924,1.4088,-2.7923;1.9046,1.7331,-2.0214;.6627,2.0513,-2.9466;-2.7338,1.2156,-2.8881;-3.4378,1.0078,-3.509;-2.5229,.4049,-2.3887;-1.555,-.7367,-1.2896;-1.262,-.125,-.5609;-2.4738,-1.2609,1.9043;-1.9075,-1.5133,-.8082;-3.3467,-.1816,2.6314;-1.1857,-2.8491,.9244; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OH3O CONF14 gas EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.437,-.4466,2.457;-.6917,-.4363,5.297;2.0716,-.4154,1.8547;2.5896,2.263,-.4378;3.441,2.7083,-.3689;1.698,-1.614,3.1993;.9689,-1.2346,3.7509;2.5893,1.5243,.2079;2.3471,-1.9837,3.8072;-.4274,-.5195,4.3765;-1.2366,-.5086,3.8299;1.9499,.0009,.9757;.9898,.2373,.9448;-2.1227,-2.5622,.7282;-2.6642,-3.3593,.738;-1.5687,2.4651,-2.9644;.6479,-.9295,-2.6123;-.2546,-.9384,-2.144;.9757,.0933,-2.7146;2.2023,-1.9844,-.7876;2.2569,-1.238,-.1316;3.0936,-2.3083,-.9596;-.7807,3.0553,-2.8785;-.9083,3.7932,-3.4845;1.2939,-1.4148,-2.0202;.4041,-3.1408,1.1903;1.0114,-3.0138,.4449;.8499,-2.7406,1.9609;-.1316,3.2169,-.1172;.8378,3.2168,-.1613;-.4392,3.3634,-1.0296;-.6417,.7791,.6991;-1.274,.6512,1.4302;-.5664,1.7502,.4749;1.3924,1.4088,-2.7923;1.9046,1.7331,-2.0214;.6627,2.0513,-2.9466;-2.7338,1.2156,-2.8881;-3.4378,1.0078,-3.509;-2.5229,.4049,-2.3887;-1.555,-.7367,-1.2896;-1.262,-.125,-.5609;-2.4738,-1.2609,1.9043;-1.9075,-1.5133,-.8082;-3.3467,-.1816,2.6314;-1.1857,-2.8491,.9244; Optimization 14H2OH3O 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/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 R50 R51 1 1 1 1 2 3 3 4 4 4 6 6 6 7 8 10 12 12 13 14 14 14 14 16 16 17 17 17 18 19 20 20 20 23 23 26 26 26 29 29 29 32 32 32 35 35 38 38 40 41 41 11 33 43 45 10 6 12 5 8 36 7 9 28 10 12 11 13 21 32 15 43 44 46 23 38 18 19 25 41 35 21 22 25 24 37 27 28 46 30 31 34 33 34 42 36 37 39 40 41 42 44 1.8248 1.9005 0.9848 0.9634 0.9614 1.8396 0.9802 0.9633 0.9812 1.805 0.9898 0.9631 1.8767 1.6889 1.8218 0.9765 0.9892 1.6898 1.7365 0.9637 1.7889 1.8727 0.9994 0.9882 1.7102 1.0169 1.0789 1.0016 1.5689 1.3821 0.9952 0.9638 1.6337 0.9633 1.7596 0.9698 0.9761 1.638 0.9703 0.974 1.6403 0.9751 0.9995 1.6703 0.9807 0.9844 0.9614 0.9753 1.857 0.9955 0.9794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 11 11 11 33 33 43 6 5 5 8 3 3 3 7 7 9 4 2 2 7 3 3 3 8 8 13 15 15 15 43 43 44 18 18 19 21 21 22 16 16 24 27 27 28 30 30 31 13 13 13 33 33 34 1 19 19 36 16 16 39 38 18 18 18 40 40 42 14 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 6 8 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 33 35 35 35 38 38 38 40 41 41 41 41 41 41 44 33 43 45 43 45 45 12 8 36 36 7 9 28 9 28 28 12 7 11 11 8 13 21 13 21 21 43 44 46 44 46 46 19 25 25 22 25 25 24 37 37 28 46 46 31 34 34 33 34 42 34 42 42 32 36 37 37 39 40 40 41 40 42 44 42 44 44 41 91.3487 114.755 119.6284 101.3744 121.1083 107.0834 155.0856 107.5274 122.2718 110.8693 107.8909 125.0666 90.0349 106.9653 105.3682 119.3828 155.0968 128.2161 107.8859 118.8481 133.5876 104.481 104.6943 97.3373 105.8502 109.3348 118.9963 122.4264 106.7013 98.8857 105.2943 102.3636 108.7559 107.2184 108.6257 108.5965 105.4474 119.7888 107.2929 108.0497 121.4262 105.4893 117.3653 119.8929 105.8405 106.3268 112.8859 117.5351 105.3154 106.6645 110.1524 104.6995 112.62 151.3694 115.3418 113.9863 107.1313 128.9083 118.8711 108.0185 157.9488 100.8795 103.5149 117.6521 102.0611 126.2109 103.4958 152.7213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 6 1 12 23 17 17 12 17 6 29 4 23 32 1 14 6 1 12 23 17 17 12 17 6 29 4 23 32 1 14 7 11 13 16 18 19 21 25 28 34 36 37 42 43 46 7 11 13 16 18 19 21 25 28 34 36 37 42 43 46 10 10 32 38 41 35 20 20 26 32 35 35 41 14 26 10 10 32 38 41 35 20 20 26 32 35 35 41 14 26 13 3 2 1 3 1 14 1 1 4 1 1 14 3 2 13 3 2 1 3 1 14 1 1 4 1 1 14 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.1729 187.2505 169.9373 173.294 178.011 166.981 168.3711 174.492 167.188 170.2318 167.066 177.1093 165.6776 178.4965 174.3504 179.1214 177.0749 188.3649 172.8095 178.9527 175.9746 186.3199 167.9731 186.534 178.0637 181.2316 185.7052 186.2227 186.7048 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 33 33 43 43 45 45 11 11 11 33 33 33 45 45 45 11 43 45 12 12 12 6 6 6 5 36 5 5 8 8 3 3 9 9 28 28 3 3 7 7 9 9 4 4 4 3 3 8 8 13 13 3 3 3 8 8 8 21 21 21 15 15 43 43 44 44 15 43 46 18 18 19 19 18 18 25 25 19 19 19 25 25 25 16 16 24 24 24 24 37 37 30 30 30 31 31 31 13 34 42 13 13 13 33 33 33 34 34 34 16 39 38 38 38 18 40 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 38 38 40 40 40 41 41 41 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 33 33 33 6 6 6 12 12 12 8 8 35 35 35 35 10 10 10 10 10 10 26 26 26 26 26 26 12 12 12 20 20 20 20 20 20 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 44 44 44 20 20 20 20 35 35 35 35 41 41 41 41 41 41 35 35 35 35 38 38 38 38 32 32 32 32 32 32 33 33 33 41 41 41 41 41 41 41 41 41 40 40 41 41 41 44 44 44 2 7 2 7 2 7 15 44 46 15 44 46 15 44 46 32 32 32 7 9 28 8 13 21 12 12 19 37 19 37 2 11 2 11 2 11 27 46 27 46 27 46 3 13 21 22 25 22 25 22 25 33 34 42 33 34 42 33 34 42 27 28 27 28 27 28 41 41 41 21 22 21 22 36 37 36 37 40 42 44 40 42 44 19 36 19 36 39 40 39 40 13 33 42 13 33 42 1 1 1 18 40 44 18 40 44 18 40 44 41 41 18 42 44 14 14 14 138.1649 -61.7411 -120.7894 39.3046 12.0171 172.1111 99.2952 -124.5727 -20.6642 -168.453 -32.3208 71.5877 -42.2711 93.8611 -162.2304 104.661 -10.9324 -129.0558 -85.2564 147.7866 20.9254 168.3442 53.0076 -61.9054 -168.4628 -32.4368 129.963 -106.0854 0.0975 124.0491 -140.2909 67.5299 -1.7585 -153.9377 127.3696 -24.8096 39.0769 -89.7911 146.4742 17.6061 -90.7091 140.4229 -158.9029 -40.8265 71.7287 -75.2617 153.0326 72.0875 -59.6182 174.9575 43.2517 1.9654 125.1388 -116.2712 -136.6305 -13.4571 105.1329 115.5647 -121.2619 -2.672 111.8272 -120.5218 -119.5327 8.1183 -18.0638 109.5873 177.8729 44.9831 -62.931 -72.6477 165.8413 40.817 -80.694 88.3876 -35.5188 -27.2903 -151.1967 56.606 -47.8069 -159.7371 171.1491 66.7363 -45.194 -7.4443 -131.2952 -133.7574 102.3917 17.616 170.0794 -115.8721 36.5913 4.5602 132.7251 -106.7926 117.2282 -114.6069 5.8755 -78.1119 161.3159 39.9945 -33.6104 -138.4505 88.1385 -158.0393 97.1205 -36.2905 80.9762 -23.864 -157.2749 5.6993 164.6957 -62.9467 43.5772 160.4632 98.1395 -131.4909 -15.2558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00033 0.00041 0.00067 0.00076 0.00095 0.00099 0.00113 0.00168 0.00203 0.00220 0.00233 0.00260 0.00302 0.00348 0.00373 0.00394 0.00436 0.00450 0.00470 0.00512 0.00529 0.00547 0.00550 0.00630 0.00655 0.00686 0.00708 0.00729 0.00752 0.00796 0.00845 0.00868 0.00907 0.00944 0.00987 0.01029 0.01048 0.01071 0.01091 0.01148 0.01190 0.01233 0.01253 0.01318 0.01332 0.01391 0.01461 0.01492 0.01508 0.01531 0.01547 0.01609 0.01631 0.01641 0.01682 0.01732 0.01773 0.01823 0.01838 0.01901 0.01952 0.02027 0.02141 0.02183 0.02260 0.02277 0.02346 0.02384 0.02455 0.02565 0.02608 0.02754 0.02900 0.02964 0.03127 0.03301 0.03370 0.03618 0.03889 0.04073 0.04343 0.04746 0.04874 0.05257 0.05513 0.05724 0.05813 0.05998 0.06072 0.06680 0.06879 0.06958 0.07450 0.08095 0.08182 0.08346 0.09047 0.11308 0.23399 0.25959 0.27233 0.34166 0.36752 0.36998 0.40110 0.40862 0.41452 0.42984 0.43392 0.43716 0.44107 0.45114 0.45260 0.46120 0.46473 0.47233 0.47611 0.48003 0.48467 0.48710 0.49719 0.49968 0.52013 0.53428 0.53439 0.53575 0.53639 0.53649 0.53808 0.54294 0.54308 Angle between quadratic step and forces= 80.98 degrees. 1 2 3 0.00276867 0.00000943 0.00000000 0.00000667 0.00000356 0.00000356 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.44834 3.59152 1.86109 1.82048 1.81673 3.47643 1.85230 1.82036 1.85411 3.41092 1.87046 1.82003 3.54648 3.19150 3.44279 1.84537 1.86940 3.19325 3.28151 1.82110 3.38044 3.53887 1.88857 1.86746 3.23179 1.92157 2.03887 1.89281 2.96484 2.61176 1.88070 1.82123 3.08721 1.82036 3.32521 1.83257 1.84463 3.09545 1.83367 1.84061 3.09979 1.84261 1.88876 3.15643 1.85324 1.86028 1.81672 1.84296 3.50913 1.88115 1.85075 1.59434 2.00285 2.08791 1.76932 2.11374 1.86896 2.70675 1.87671 2.13405 1.93504 1.88305 2.18282 1.57141 1.86690 1.83902 2.08362 2.70695 2.23779 1.88296 2.07429 2.33154 1.82354 1.82726 1.69886 1.84744 1.90825 2.07688 2.13674 1.86229 1.72588 1.83773 1.78658 1.89815 1.87131 1.89588 1.89537 1.84040 2.09071 1.87261 1.88582 2.11929 1.84114 2.04841 2.09253 1.84727 1.85575 1.97023 2.05137 1.83810 1.86165 1.92252 1.82735 1.96559 2.64189 2.01309 1.98944 1.86979 2.24987 2.07469 1.88528 2.75673 1.76068 1.80668 2.05342 1.78130 2.20280 1.80634 2.66549 2.95271 2.88281 3.26814 2.96596 3.02455 3.10688 2.91437 2.93863 3.04546 2.91798 2.97110 2.91585 3.09114 2.89162 3.11535 3.04299 3.12626 3.09054 3.28759 3.01609 3.12331 3.07134 3.25190 2.93168 3.25563 3.10780 3.16309 3.24117 3.25020 3.25861 2.41143 -1.07758 -2.10817 0.68599 0.20974 3.00391 1.73303 -2.17420 -0.36066 -2.94006 -0.56410 1.24944 -0.73777 1.63818 -2.83145 1.82668 -0.19081 -2.25245 -1.48800 2.57936 0.36522 2.93816 0.92516 -1.08045 -2.94023 -0.56613 2.26828 -1.85154 0.00170 2.16506 -2.44854 1.17862 -0.03069 -2.68672 2.22302 -0.43301 0.68202 -1.56715 2.55646 0.30729 -1.58317 2.45084 -2.77338 -0.71256 1.25190 -1.31356 2.67092 1.25816 -1.04053 3.05358 0.75488 0.03430 2.18408 -2.02932 -2.38465 -0.23487 1.83491 2.01698 -2.11642 -0.04663 1.95175 -2.10350 -2.08624 0.14169 -0.31527 1.91266 3.10447 0.78510 -1.09835 -1.26794 2.89448 0.71239 -1.40838 1.54265 -0.61992 -0.47631 -2.63888 0.98796 -0.83439 -2.78794 2.98712 1.16477 -0.78878 -0.12993 -2.29153 -2.33451 1.78707 0.30746 2.96845 -2.02235 0.63864 0.07959 2.31649 -1.86388 2.04602 -2.00027 0.10255 -1.36331 2.81549 0.69804 -0.58661 -2.41642 1.53831 -2.75831 1.69507 -0.63339 1.41330 -0.41650 -2.74496 0.09947 2.87448 -1.09863 0.76057 2.80061 1.71286 -2.29495 -0.26626 -0.00000 0.00000 0.00003 0.00002 0.00004 0.00001 0.00001 0.00003 0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00000 0.00005 0.00005 -0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00004 0.00001 0.00004 0.00000 0.00005 0.00003 -0.00001 0.00004 0.00005 -0.00003 0.00004 0.00006 -0.00001 0.00003 0.00002 0.00005 0.00006 0.00001 0.00007 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.929135e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1479.7556141097 46 46 46 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) -0.0495283075 0.000000 3.333447 0.000000 4.548830 4.414311 0.000000 6.402293 7.137358 3.563393 0.000000 7.245053 7.685738 4.071466 0.963293 0.000000 4.360261 3.390846 1.839647 5.390272 5.869618 0.000000 3.727683 2.405277 2.341538 5.692591 6.215345 0.989807 0.000000 5.848720 6.364634 2.596602 0.981150 1.568397 4.426290 4.773929 0.000000 5.203211 3.721313 2.519481 6.009465 6.375820 0.963117 1.569599 5.031876 0.000000 2.779982 0.961371 3.551783 6.326284 6.921086 2.664695 1.688868 5.536662 3.188335 0.000000 1.824783 1.566684 3.854125 6.366724 7.061044 3.198559 2.323220 5.647067 3.875399 0.976527 0.000000 4.651822 5.083597 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3.970848 3.844472 4.512754 4.362447 4.756883 4.257065 2.662089 3.066343 3.205493 3.943078 4.313202 3.928887 2.785035 3.393204 1.856952 0.000000 3.254563 5.893873 4.127059 4.533499 5.493887 5.011763 4.979988 4.259578 5.963291 5.022949 4.407643 3.562730 2.732928 2.888355 3.756880 3.546719 2.916017 2.045103 3.113365 3.938299 3.715629 4.888428 3.964511 4.901493 3.213376 3.864945 3.811180 4.202519 3.555662 3.966875 3.614585 1.670311 2.137111 2.252358 3.791729 3.951299 3.759259 3.062593 3.835157 2.282921 0.995461 0.000000 0.984844 3.920028 4.623702 6.598620 7.477113 4.382420 3.906836 6.022517 5.233057 3.293835 2.409317 4.692920 3.893798 1.788854 2.408320 6.197272 5.500406 4.627881 5.921717 5.443913 5.150285 6.347810 6.661196 7.552052 5.442549 3.510906 4.165206 3.638680 5.442676 5.939916 5.842198 2.995135 2.306576 3.840334 6.643237 6.598913 6.658783 5.400727 5.948064 4.605136 3.364520 2.972548 0.000000 3.475588 6.317568 4.912238 5.884031 6.828004 5.391634 5.397887 5.520968 6.294842 5.482611 4.792856 4.511596 3.812059 1.872689 2.524093 4.537769 3.182116 2.201575 3.811597 4.136806 4.228026 5.066165 5.140822 6.026584 3.424616 3.462136 3.513100 4.096062 5.099566 5.507123 5.097685 3.021487 3.177518 3.754349 4.833680 5.151989 4.887196 3.529257 3.998950 2.560509 0.979372 1.550857 2.782420 0.000000 0.963357 3.770855 5.478663 7.115839 7.964013 5.274701 4.581099 6.634703 6.086783 3.417860 2.448678 5.552264 4.671671 3.284468 3.761511 6.440392 6.634156 5.739109 6.880209 6.762458 6.336423 7.674268 6.886251 7.690775 6.685287 4.990201 5.638641 4.960771 5.425927 6.070993 5.867105 3.460277 2.536148 4.013989 7.375905 7.272558 7.223194 5.726486 6.255146 5.120938 4.346528 3.813106 1.566971 3.959170 0.000000 3.112352 5.018523 4.171147 6.499375 7.345962 3.875065 3.903626 5.821553 4.641138 4.233073 3.731275 4.237538 3.776062 0.999387 1.575122 6.596164 4.422048 3.732602 5.154686 3.893200 3.944880 4.706755 7.034765 7.977144 4.108059 1.638041 2.254761 2.286873 6.244317 6.485939 6.555120 3.675640 3.537726 4.662490 6.212020 6.262873 6.512619 5.783901 6.292997 4.832519 3.082249 3.103628 2.267579 2.303734 3.833960 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1904,2.3188,-1.4068;4.5611,.417,-2.7762;1.813,-2.1045,-.4147;-1.5846,-2.8476,-1.1904;-1.7583,-3.7553,-1.4621;3.5902,-1.6514,-.2708;3.8025,-1.0177,-1.0009;-.6323,-2.7844,-.9628;4.3191,-2.279,-.2225;3.863,.2242,-2.1439;3.3854,1.0561,-1.9614;.8511,-1.9878,-.2671;.6618,-1.0699,-.5836;1.998,2.4093,1.3351;2.4472,3.0548,1.8921;-3.892,1.3901,-.5318;-1.5909,-.35,2.3384;-1.2293,.5144,1.9433;-2.2517,-.81,1.6201;.5538,-1.8521,2.3802;.6643,-2.0505,1.4112;.6253,-2.6773,2.8729;-4.1369,.5239,-.9397;-5.06,.5847,-1.2084;-.8088,-.9575,2.4885;2.783,-.036,1.9157;2.118,-.6079,2.3294;3.1975,-.5799,1.2191;-1.9499,-.3107,-2.5499;-1.9572,-1.266,-2.3799;-2.79,.0293,-2.193;.1015,.4823,-1.1243;.7547,1.0799,-1.533;-.6368,.2866,-1.769;-3.0575,-1.4001,.6648;-2.5973,-1.999,.0394;-3.574,-.7588,.1254;-3.1474,2.7109,.2592;-3.5572,3.4739,.6764;-2.2673,2.5844,.66;-.6841,1.7187,1.0984;-.4298,1.299,.2323;2.2039,2.5026,-.4394;.145,2.1455,1.3978;2.1542,3.1701,-1.8562;2.3509,1.511,1.5946; 0.3535739 0.2193840 0.2057139 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= 516 RedAO= T EigKep= 1.34D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 527 527 527 527 527 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56162776914 -1147.56162777 1 1.143862444233e+03 -5.655468089113e+03 1.884337931309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14073 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287290. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.28D+01 1.45D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 2.12D+00 1.47D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.00D-02 1.44D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.08D-05 6.60D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 6.69D-08 1.95D-05. 75 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 4.76D-11 4.78D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 3.37D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 769 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.254 -1.183 131.435 1.580 0.372 122.798 154.746 -1.946 157.509 1.197 0.623 148.143 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18255.300S Tue Nov 5 11:26:30 2024 -19.29247 -19.26981 -19.25946 -19.25831 -19.25331 -19.25325 -19.24952 -19.24949 -19.24938 -19.24860 -19.24377 -19.23914 -19.23913 -19.23181 -19.22536 -1.20028 -1.16009 -1.15558 -1.15192 -1.14632 -1.14360 -1.14165 -1.14029 -1.13311 -1.13091 -1.12676 -1.12255 -1.12132 -1.11601 -1.10929 -0.70261 -0.69740 -0.68427 -0.68084 -0.67722 -0.67001 -0.66768 -0.66567 -0.66333 -0.66097 -0.65943 -0.65559 -0.65276 -0.65028 -0.64374 -0.63852 -0.57734 -0.57120 -0.56490 -0.55108 -0.54223 -0.53711 -0.53358 -0.52798 -0.51753 -0.51306 -0.50731 -0.50409 -0.49939 -0.48793 -0.48086 -0.46530 -0.45873 -0.45763 -0.45595 -0.45246 -0.45172 -0.45074 -0.44915 -0.44872 -0.44440 -0.43267 -0.43245 -0.43033 -0.42311 -0.12272 -0.09709 -0.09146 -0.08230 -0.07262 -0.06338 -0.05343 -0.04427 -0.03854 -0.03137 -0.02130 -0.01346 -0.01043 -0.00053 0.00216 0.00610 0.00987 0.01139 0.01704 0.02016 0.02514 0.02989 0.03325 0.04109 0.04672 0.05148 0.05671 0.05830 0.06135 0.06539 0.06687 0.07083 0.07851 0.08242 0.08833 0.08927 0.09758 0.09921 0.10192 0.10748 0.10801 0.11186 0.11569 0.12501 0.12576 0.12941 0.13130 0.13366 0.13631 0.13929 0.14228 0.14864 0.15173 0.15633 0.15799 0.15855 0.16070 0.16366 0.16840 0.17044 0.17272 0.17715 0.17837 0.18196 0.18521 0.19017 0.19362 0.19921 0.20338 0.20529 0.21798 0.22725 0.23172 0.24217 0.24884 0.25515 0.25962 0.27139 0.27978 0.29602 0.30911 0.32327 0.33358 0.33946 0.34363 0.35019 0.35983 0.37110 0.37928 0.39397 0.39779 0.40605 0.41544 0.42194 0.42756 0.42960 0.44015 0.44561 0.45156 0.45293 0.45789 0.46641 0.46812 0.47391 0.47578 0.47934 0.48969 0.50272 0.50344 0.51012 0.51556 0.52608 0.53117 0.53774 0.54432 0.55737 0.57097 0.58186 0.58888 0.59700 0.60579 0.61647 0.80428 0.81806 0.82393 0.83498 0.83677 0.85303 0.85811 0.85979 0.87045 0.87518 0.88370 0.88811 0.89189 0.89936 0.90225 0.90505 0.91517 0.92494 0.92601 0.93139 0.93611 0.94078 0.94407 0.94923 0.95215 0.95746 0.96025 0.96773 0.97039 0.97670 0.98007 0.98281 0.98472 0.99198 0.99985 1.00634 1.01270 1.02230 1.02858 1.03310 1.04989 1.05680 1.06829 1.08290 1.09776 1.12056 1.13126 1.14002 1.14263 1.14815 1.15854 1.16067 1.16835 1.17653 1.18296 1.19107 1.20371 1.20706 1.21213 1.22583 1.23395 1.23809 1.24283 1.24860 1.26037 1.27099 1.28310 1.28852 1.29715 1.30263 1.30498 1.31996 1.33051 1.34173 1.35229 1.35942 1.36823 1.37094 1.37696 1.38316 1.39174 1.39559 1.40602 1.42084 1.42559 1.43876 1.44611 1.45256 1.45876 1.46356 1.47771 1.48940 1.49397 1.49718 1.50250 1.51272 1.51903 1.52754 1.53040 1.55392 1.56843 1.57226 1.58107 1.59367 1.60054 1.61262 1.62846 1.63343 1.63710 1.64357 1.66864 1.67463 1.67754 1.70218 1.71007 1.71661 1.73074 1.76447 1.78057 1.79075 1.84183 1.90241 1.90877 1.91125 1.91615 1.92119 1.92814 1.94234 1.94598 2.03270 2.05786 2.07759 2.08262 2.11756 2.12636 2.14199 2.14616 2.15838 2.17024 2.17648 2.18622 2.19620 2.20963 2.22187 2.23474 2.23833 2.24501 2.25444 2.26112 2.27460 2.29026 2.34587 2.34879 2.35731 2.36870 2.39500 2.41611 2.42085 2.42936 2.43017 2.43399 2.48444 2.50980 2.52237 2.53361 2.55539 2.56122 2.56831 2.57700 2.59513 2.60237 2.61652 2.62655 2.65698 2.66653 2.68731 2.70300 2.71645 2.73095 2.74484 2.76647 2.77816 2.79514 2.83085 2.95249 2.96034 2.96321 2.97162 2.97523 2.98319 2.98627 2.99044 2.99447 2.99777 3.00249 3.01251 3.01578 3.01817 3.02264 3.02714 3.03443 3.03970 3.04129 3.04203 3.05617 3.06200 3.06506 3.07205 3.07958 3.09254 3.11123 3.15516 3.17098 3.17693 3.17932 3.18445 3.18856 3.19344 3.19465 3.20104 3.20563 3.21352 3.21977 3.22306 3.23515 3.24125 3.25241 3.26498 3.47974 3.57302 3.57637 3.58841 3.59172 3.59650 3.59908 3.60694 3.61514 3.62086 3.62545 3.64337 3.64860 3.66270 3.68977 3.73629 3.76306 3.77418 3.78217 3.78534 3.78906 3.79419 3.79797 3.80172 3.80697 3.81092 3.82033 3.82787 3.86327 3.88007 3.90203 4.84119 4.84497 4.86554 4.88594 4.89609 4.90355 4.90930 4.91073 4.91662 4.91825 4.92176 4.95144 5.00620 5.02023 5.04955 5.23325 5.26574 5.27653 5.28509 5.29347 5.30433 5.30750 5.32862 5.34730 5.36971 5.37762 5.39080 5.40862 5.41196 5.52142 5.53448 5.53491 5.54792 5.54907 5.55170 5.56014 5.56364 5.56869 5.57111 5.58481 5.59584 5.61799 5.62436 5.63997 5.74442 49.74956 49.76728 49.77377 49.78836 49.79231 49.79343 49.80008 49.80104 49.80569 49.81802 49.82654 49.83327 49.83714 49.85043 49.87024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 H -0.694244 0.322364 0.394847 -0.708606 0.333284 -0.744634 0.419293 0.354221 0.321108 -0.688753 0.383002 -0.719285 0.359797 -0.771021 0.326590 0.419823 -0.591497 0.433576 0.495676 -0.713641 0.378101 0.327448 -0.751694 0.328021 0.420403 -0.634649 0.312483 0.356871 -0.605868 0.307544 0.349668 -0.808044 0.375656 0.464658 -0.654046 0.366909 0.386450 -0.680178 0.318117 0.366365 -0.758430 0.372310 0.377162 0.400466 0.312126 0.440252 1.00000 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 -0.004956 -0.021102 -0.004233 0.016612 0.035359 -0.004179 0.758158 -0.008092 -0.003850 0.034705 0.051344 0.032270 0.099313 0.004304 0.014346 1.00000 7.75386264e-01 1.38259699e-01 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/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 14H2OH3O 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 46 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 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 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 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 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8.596287 6.946026 5.953186 6.834034 8.043912 7.986941 6.165800 8.993282 7.816962 7.095578 6.192075 5.432668 5.265263 5.838104 1.710191 4.014245 3.367479 3.879484 6.246419 6.206969 7.077861 2.683173 3.214397 4.888254 6.742292 6.559250 7.211662 4.295943 4.919043 3.651336 4.175684 4.593242 4.036549 4.131873 4.747011 3.498305 0.000000 6.221744 9.336617 7.819754 6.880245 7.750536 8.845961 8.783732 7.099912 9.794933 8.577628 7.810545 7.081893 6.327199 5.694528 6.140568 2.431924 4.609836 3.972832 4.576730 6.940445 6.991441 7.755956 3.413245 3.762692 5.520361 7.352142 7.183425 7.896488 5.226453 5.862394 4.548374 5.057581 5.404158 4.966663 4.899534 5.592880 4.268398 0.961369 0.000000 4.920767 7.945576 6.307922 5.779021 6.704821 7.288231 7.250980 5.842188 8.234835 7.142410 6.415695 5.611479 4.845602 4.321923 4.895470 2.342327 3.447489 2.647561 3.527572 5.531757 5.535430 6.399164 3.209374 3.910046 4.244463 5.826579 5.675257 6.339540 4.334267 4.915563 3.865442 3.635148 4.025538 3.720007 4.062086 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7.552052 5.442549 3.510906 4.165206 3.638680 5.442676 5.939916 5.842198 2.995135 2.306576 3.840334 6.643237 6.598913 6.658783 5.400727 5.948064 4.605136 3.364520 2.972548 0.000000 3.475588 6.317568 4.912238 5.884031 6.828004 5.391634 5.397887 5.520968 6.294842 5.482611 4.792856 4.511596 3.812059 1.872689 2.524093 4.537769 3.182116 2.201575 3.811597 4.136806 4.228026 5.066165 5.140822 6.026584 3.424616 3.462136 3.513100 4.096062 5.099566 5.507123 5.097685 3.021487 3.177518 3.754349 4.833680 5.151989 4.887196 3.529257 3.998950 2.560509 0.979372 1.550857 2.782420 0.000000 0.963357 3.770855 5.478663 7.115839 7.964013 5.274701 4.581099 6.634703 6.086783 3.417860 2.448678 5.552264 4.671671 3.284468 3.761511 6.440392 6.634156 5.739109 6.880209 6.762458 6.336423 7.674268 6.886251 7.690775 6.685287 4.990201 5.638641 4.960771 5.425927 6.070993 5.867105 3.460277 2.536148 4.013989 7.375905 7.272558 7.223194 5.726486 6.255146 5.120938 4.346528 3.813106 1.566971 3.959170 0.000000 3.112352 5.018523 4.171147 6.499375 7.345962 3.875065 3.903626 5.821553 4.641138 4.233073 3.731275 4.237538 3.776062 0.999387 1.575122 6.596164 4.422048 3.732602 5.154686 3.893200 3.944880 4.706755 7.034765 7.977144 4.108059 1.638041 2.254761 2.286873 6.244317 6.485939 6.555120 3.675640 3.537726 4.662490 6.212020 6.262873 6.512619 5.783901 6.292997 4.832519 3.082249 3.103628 2.267579 2.303734 3.833960 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1904,2.3188,-1.4068;4.5611,.417,-2.7762;1.813,-2.1045,-.4147;-1.5846,-2.8476,-1.1904;-1.7583,-3.7553,-1.4621;3.5902,-1.6514,-.2708;3.8025,-1.0177,-1.0009;-.6323,-2.7844,-.9628;4.3191,-2.279,-.2225;3.863,.2242,-2.1439;3.3854,1.0561,-1.9614;.8511,-1.9878,-.2671;.6618,-1.0699,-.5836;1.998,2.4093,1.3351;2.4472,3.0548,1.8921;-3.892,1.3901,-.5318;-1.5909,-.35,2.3384;-1.2293,.5144,1.9433;-2.2517,-.81,1.6201;.5538,-1.8521,2.3802;.6643,-2.0505,1.4112;.6253,-2.6773,2.8729;-4.1369,.5239,-.9397;-5.06,.5847,-1.2084;-.8088,-.9575,2.4885;2.783,-.036,1.9157;2.118,-.6079,2.3294;3.1975,-.5799,1.2191;-1.9499,-.3107,-2.5499;-1.9572,-1.266,-2.3799;-2.79,.0293,-2.193;.1015,.4823,-1.1243;.7547,1.0799,-1.533;-.6368,.2866,-1.769;-3.0575,-1.4001,.6648;-2.5973,-1.999,.0394;-3.574,-.7588,.1254;-3.1474,2.7109,.2592;-3.5572,3.4739,.6764;-2.2673,2.5844,.66;-.6841,1.7187,1.0984;-.4298,1.299,.2323;2.2039,2.5026,-.4394;.145,2.1455,1.3978;2.1542,3.1701,-1.8562;2.3509,1.511,1.5946; 0.3535739 0.2193840 0.2057139 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= 516 RedAO= T EigKep= 1.34D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 527 527 527 527 527 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56162776921 -1147.56162777 1 1.143862435809e+03 -5.655468086563e+03 1.884337937183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT142.500S Tue Nov 5 11:26:49 2024 -19.29247 -19.26981 -19.25946 -19.25831 -19.25331 -19.25325 -19.24952 -19.24949 -19.24938 -19.24860 -19.24377 -19.23914 -19.23913 -19.23181 -19.22536 -1.20028 -1.16009 -1.15558 -1.15192 -1.14632 -1.14360 -1.14165 -1.14029 -1.13311 -1.13091 -1.12676 -1.12255 -1.12132 -1.11601 -1.10929 -0.70261 -0.69740 -0.68427 -0.68084 -0.67722 -0.67001 -0.66768 -0.66567 -0.66333 -0.66097 -0.65943 -0.65559 -0.65276 -0.65028 -0.64374 -0.63852 -0.57734 -0.57120 -0.56490 -0.55108 -0.54223 -0.53711 -0.53358 -0.52798 -0.51753 -0.51306 -0.50731 -0.50409 -0.49939 -0.48793 -0.48086 -0.46530 -0.45873 -0.45763 -0.45595 -0.45246 -0.45172 -0.45074 -0.44915 -0.44872 -0.44440 -0.43267 -0.43245 -0.43033 -0.42311 -0.12272 -0.09709 -0.09146 -0.08230 -0.07262 -0.06338 -0.05343 -0.04427 -0.03854 -0.03137 -0.02130 -0.01346 -0.01043 -0.00053 0.00216 0.00610 0.00987 0.01139 0.01704 0.02016 0.02514 0.02989 0.03325 0.04109 0.04672 0.05148 0.05671 0.05830 0.06135 0.06539 0.06687 0.07083 0.07851 0.08242 0.08833 0.08927 0.09758 0.09921 0.10192 0.10748 0.10801 0.11186 0.11569 0.12501 0.12576 0.12941 0.13130 0.13366 0.13631 0.13929 0.14228 0.14864 0.15173 0.15633 0.15799 0.15855 0.16070 0.16366 0.16840 0.17044 0.17272 0.17715 0.17837 0.18196 0.18521 0.19017 0.19362 0.19921 0.20338 0.20529 0.21798 0.22725 0.23172 0.24217 0.24884 0.25515 0.25962 0.27139 0.27978 0.29602 0.30911 0.32327 0.33358 0.33946 0.34363 0.35019 0.35983 0.37110 0.37928 0.39397 0.39779 0.40605 0.41544 0.42194 0.42756 0.42960 0.44015 0.44561 0.45156 0.45293 0.45789 0.46641 0.46812 0.47391 0.47578 0.47934 0.48969 0.50272 0.50344 0.51012 0.51556 0.52608 0.53117 0.53774 0.54432 0.55737 0.57097 0.58186 0.58888 0.59700 0.60579 0.61647 0.80428 0.81806 0.82393 0.83498 0.83677 0.85303 0.85811 0.85979 0.87045 0.87518 0.88370 0.88811 0.89189 0.89936 0.90225 0.90505 0.91517 0.92494 0.92601 0.93139 0.93611 0.94078 0.94407 0.94923 0.95215 0.95746 0.96025 0.96773 0.97039 0.97670 0.98007 0.98281 0.98472 0.99198 0.99985 1.00634 1.01270 1.02230 1.02858 1.03310 1.04989 1.05680 1.06829 1.08290 1.09776 1.12056 1.13126 1.14002 1.14263 1.14815 1.15854 1.16067 1.16835 1.17653 1.18296 1.19107 1.20371 1.20706 1.21213 1.22583 1.23395 1.23809 1.24283 1.24860 1.26037 1.27099 1.28310 1.28852 1.29715 1.30263 1.30498 1.31996 1.33051 1.34173 1.35229 1.35942 1.36823 1.37094 1.37696 1.38316 1.39174 1.39559 1.40602 1.42084 1.42559 1.43876 1.44611 1.45256 1.45876 1.46356 1.47771 1.48940 1.49397 1.49718 1.50250 1.51272 1.51903 1.52754 1.53040 1.55392 1.56843 1.57226 1.58107 1.59367 1.60054 1.61262 1.62846 1.63343 1.63710 1.64357 1.66864 1.67463 1.67754 1.70218 1.71007 1.71661 1.73074 1.76447 1.78057 1.79075 1.84183 1.90241 1.90877 1.91125 1.91615 1.92119 1.92814 1.94234 1.94598 2.03270 2.05786 2.07759 2.08262 2.11756 2.12636 2.14199 2.14616 2.15838 2.17024 2.17648 2.18622 2.19620 2.20963 2.22187 2.23474 2.23833 2.24501 2.25444 2.26112 2.27460 2.29026 2.34587 2.34879 2.35731 2.36870 2.39500 2.41611 2.42085 2.42936 2.43017 2.43399 2.48444 2.50980 2.52237 2.53361 2.55539 2.56122 2.56831 2.57700 2.59513 2.60237 2.61652 2.62655 2.65698 2.66653 2.68731 2.70300 2.71645 2.73095 2.74484 2.76647 2.77816 2.79514 2.83085 2.95249 2.96034 2.96321 2.97162 2.97523 2.98319 2.98627 2.99044 2.99447 2.99777 3.00249 3.01251 3.01578 3.01817 3.02264 3.02714 3.03443 3.03970 3.04129 3.04203 3.05617 3.06200 3.06506 3.07205 3.07958 3.09254 3.11123 3.15516 3.17098 3.17693 3.17932 3.18445 3.18856 3.19344 3.19465 3.20104 3.20563 3.21352 3.21977 3.22306 3.23515 3.24125 3.25241 3.26498 3.47974 3.57302 3.57637 3.58841 3.59172 3.59650 3.59908 3.60694 3.61514 3.62086 3.62545 3.64337 3.64860 3.66270 3.68977 3.73629 3.76306 3.77418 3.78217 3.78534 3.78906 3.79419 3.79797 3.80172 3.80697 3.81092 3.82033 3.82787 3.86327 3.88007 3.90203 4.84119 4.84497 4.86554 4.88594 4.89609 4.90355 4.90930 4.91073 4.91662 4.91825 4.92176 4.95144 5.00620 5.02023 5.04955 5.23325 5.26574 5.27653 5.28509 5.29347 5.30433 5.30750 5.32862 5.34730 5.36971 5.37762 5.39080 5.40862 5.41196 5.52142 5.53448 5.53491 5.54792 5.54907 5.55170 5.56014 5.56364 5.56869 5.57111 5.58481 5.59584 5.61799 5.62436 5.63997 5.74442 49.74956 49.76728 49.77377 49.78836 49.79231 49.79343 49.80008 49.80104 49.80569 49.81802 49.82654 49.83327 49.83714 49.85043 49.87024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 H -0.694244 0.322363 0.394847 -0.708606 0.333284 -0.744634 0.419293 0.354221 0.321108 -0.688753 0.383002 -0.719285 0.359797 -0.771021 0.326590 0.419823 -0.591497 0.433575 0.495676 -0.713641 0.378101 0.327448 -0.751694 0.328021 0.420403 -0.634649 0.312483 0.356871 -0.605868 0.307544 0.349668 -0.808044 0.375656 0.464658 -0.654046 0.366909 0.386450 -0.680177 0.318117 0.366365 -0.758430 0.372310 0.377162 0.400466 0.312126 0.440252 1.00000 1.9708 0.3514 0.0497 2.0025 -41.3292 -47.5689 -86.3245 -2.2605 -4.6130 -0.4612 17.0783 10.8386 -27.9170 -2.2605 -4.6130 -0.4612 -2.5260 4.6170 15.3577 19.9123 35.5008 -89.5440 42.1539 0.4959 10.8121 -32.4915 -2316.9413 -1130.9677 -1460.8870 -312.8231 -110.3402 33.2985 68.3918 -102.3020 -78.8837 -549.4102 -709.0885 -348.4086 41.2725 17.5884 69.3984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF14 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5616278 RMSD=1.956e-09 Dipole=-0.1107585,-0.4797718,0.6150385 Quadrupole=7.5889067,-12.7127651,5.1238583,2.5585853,3.3810219,-14.2293091 PG=C01 [X(H31O15)] 0 -2.4370371695 -0.4466164842 2.4570279019 0 -0.6917199887 -0.4363195606 5.297033196 0 2.0716313314 -0.4153716035 1.8547100884 0 2.5896025826 2.2630428106 -0.4377940457 0 3.4410292248 2.7083006981 -0.3688579699 0 1.6979500434 -1.6139907078 3.1993195622 0 0.9689142719 -1.2345960773 3.7509391784 0 2.5893361578 1.5243141657 0.2079117454 0 2.3470823509 -1.9836800079 3.8072267835 0 -0.427377975 -0.5195043871 4.3764692238 0 -1.2365587894 -0.5086486563 3.8299215497 0 1.9498572077 0.0009380513 0.9757095905 0 0.9897642652 0.2373043042 0.9448181925 0 -2.1226874694 -2.5622102898 0.7281642564 0 -2.6641510772 -3.359333747 0.7379617562 0 -1.5686500346 2.4651015871 -2.9643781931 0 0.6479399213 -0.9295339772 -2.6122660403 0 -0.2546196545 -0.9383701673 -2.1439718472 0 0.9756984912 0.0932994964 -2.7145536589 0 2.2023084249 -1.9844042017 -0.7876326226 0 2.2569254134 -1.2380076871 -0.1316016977 0 3.0935711164 -2.3083095071 -0.959560586 0 -0.7807321305 3.0553455103 -2.8785096051 0 -0.9083220121 3.7932337732 -3.4844605941 0 1.2939191614 -1.4147753678 -2.0202182434 0 0.4040877483 -3.1408333377 1.1902673441 0 1.0113624543 -3.0137916218 0.4449462779 0 0.8499038343 -2.7405967413 1.9609167872 0 -0.1315781126 3.2168676703 -0.1171740179 0 0.8377539361 3.2167858801 -0.1612538677 0 -0.4392016031 3.3633563164 -1.0296465649 0 -0.641652273 0.7791055596 0.6991358524 0 -1.2740319747 0.6511900988 1.4302240155 0 -0.5663789714 1.7502002528 0.4748983163 0 1.3923966144 1.4087770405 -2.7922873072 0 1.9045930536 1.7330904016 -2.0214202104 0 0.6626820238 2.0512530526 -2.9466351378 0 -2.7338451488 1.2155968477 -2.8881389705 0 -3.4378156207 1.0077508797 -3.5089892523 0 -2.5229467449 0.404893211 -2.3887429678 0 -1.5549565676 -0.7366581551 -1.2895953365 0 -1.2619902085 -0.1249863439 -0.5609183879 0 -2.4738352081 -1.2608858639 1.9042804216 0 -1.9075291225 -1.5132570972 -0.8081844473 0 -3.3466606764 -0.1815760668 2.6313725891 0 -1.1856749246 -2.8490676846 0.9243643306 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.437,-.4466,2.457;-.6917,-.4363,5.297;2.0716,-.4154,1.8547;2.5896,2.263,-.4378;3.441,2.7083,-.3689;1.698,-1.614,3.1993;.9689,-1.2346,3.7509;2.5893,1.5243,.2079;2.3471,-1.9837,3.8072;-.4274,-.5195,4.3765;-1.2366,-.5086,3.8299;1.9499,.0009,.9757;.9898,.2373,.9448;-2.1227,-2.5622,.7282;-2.6642,-3.3593,.738;-1.5687,2.4651,-2.9644;.6479,-.9295,-2.6123;-.2546,-.9384,-2.144;.9757,.0933,-2.7146;2.2023,-1.9844,-.7876;2.2569,-1.238,-.1316;3.0936,-2.3083,-.9596;-.7807,3.0553,-2.8785;-.9083,3.7932,-3.4845;1.2939,-1.4148,-2.0202;.4041,-3.1408,1.1903;1.0114,-3.0138,.4449;.8499,-2.7406,1.9609;-.1316,3.2169,-.1172;.8378,3.2168,-.1613;-.4392,3.3634,-1.0296;-.6417,.7791,.6991;-1.274,.6512,1.4302;-.5664,1.7502,.4749;1.3924,1.4088,-2.7923;1.9046,1.7331,-2.0214;.6627,2.0513,-2.9466;-2.7338,1.2156,-2.8881;-3.4378,1.0078,-3.509;-2.5229,.4049,-2.3887;-1.555,-.7367,-1.2896;-1.262,-.125,-.5609;-2.4738,-1.2609,1.9043;-1.9075,-1.5133,-.8082;-3.3467,-.1816,2.6314;-1.1857,-2.8491,.9244; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/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 14H2OH3O 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1479.7556141097 46 46 46 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) -0.0495283075 0.000000 3.333447 0.000000 4.548830 4.414311 0.000000 6.402293 7.137358 3.563393 0.000000 7.245053 7.685738 4.071466 0.963293 0.000000 4.360261 3.390846 1.839647 5.390272 5.869618 0.000000 3.727683 2.405277 2.341538 5.692591 6.215345 0.989807 0.000000 5.848720 6.364634 2.596602 0.981150 1.568397 4.426290 4.773929 0.000000 5.203211 3.721313 2.519481 6.009465 6.375820 0.963117 1.569599 5.031876 0.000000 2.779982 0.961371 3.551783 6.326284 6.921086 2.664695 1.688868 5.536662 3.188335 0.000000 1.824783 1.566684 3.854125 6.366724 7.061044 3.198559 2.323220 5.647067 3.875399 0.976527 0.000000 4.651822 5.083597 0.980196 2.743061 3.370648 2.759691 3.192286 1.821846 3.480515 4.181779 4.308068 0.000000 3.807557 4.714121 1.557025 2.928262 3.720251 3.001932 3.168792 2.181297 3.868910 3.789100 3.719782 0.989243 0.000000 2.750186 5.238477 4.844619 6.844575 7.741879 4.647903 4.523022 6.258875 5.458403 4.511857 3.824034 4.818364 4.191846 0.000000 3.389792 5.763647 5.686974 7.784308 8.678391 5.304001 5.176071 7.192364 6.035335 5.128988 4.441243 5.712882 5.131247 0.963683 0.000000 6.214808 8.799896 6.691217 4.869858 5.647367 8.080894 8.076044 5.313883 8.998847 8.006149 7.424014 5.828918 5.175943 6.262243 6.987953 0.000000 5.953825 8.037099 4.716475 4.323301 5.105690 5.945211 6.378595 4.212338 6.723704 7.082856 6.725345 3.928656 3.759149 4.636861 5.300745 4.069497 0.000000 5.116050 7.470721 4.655580 4.609738 5.486990 5.728853 6.027832 4.436694 6.578624 6.536164 6.069289 3.933755 3.531476 3.791530 4.469054 3.739433 1.016854 0.000000 6.219608 8.200384 4.726308 3.534983 4.291663 6.197611 6.600451 3.632139 6.980556 7.254430 6.934449 3.817795 3.662231 5.338917 6.090077 3.487344 1.078924 1.703992 0.000000 5.866527 6.913402 3.075860 4.279391 4.871476 4.035762 4.762574 3.667697 4.597140 5.977385 5.943523 2.667338 3.067187 4.619209 5.282073 6.225468 2.618797 2.995052 3.087790 0.000000 5.418541 6.229550 2.157892 3.530125 4.126953 3.398360 4.090612 2.802889 4.009804 5.295700 5.331985 1.689798 2.222819 4.655504 5.428919 6.030976 2.972825 3.232224 3.175777 0.995222 0.000000 6.762145 7.548360 3.542272 4.628551 5.063204 4.441410 5.277863 4.038100 4.835793 6.638533 6.702831 3.222728 3.812192 5.488373 6.094063 6.967141 3.257847 3.806566 3.651453 0.963755 1.590924 0.000000 6.593561 8.890396 6.525735 4.236035 4.923623 8.055220 8.087920 4.819483 8.937230 8.095624 7.610051 5.624991 5.068910 6.809249 7.600937 0.988219 4.241610 4.094643 3.447557 6.218470 5.933443 6.889222 0.000000 7.457519 9.749393 7.422885 4.884582 5.459021 8.983521 9.008557 5.569131 9.855917 8.979156 8.492003 6.514892 5.988813 7.720917 8.489465 1.571768 5.048486 4.961080 4.222772 7.094364 6.824503 7.721340 0.963294 0.000000 5.907885 7.644757 4.076606 4.208231 4.933237 5.238941 5.783109 3.909081 5.949111 6.684458 6.438052 3.377881 3.407832 4.532484 5.201460 4.913165 1.001633 1.624884 1.690460 1.633682 2.127322 2.272035 5.002282 5.840996 0.000000 4.115274 5.037928 3.263484 6.052184 6.772463 2.835775 3.241884 5.244419 3.458715 4.208870 4.072824 3.508014 3.437307 2.633047 3.109085 7.251157 4.405516 4.049925 5.102351 2.912561 2.966663 3.542341 7.506755 8.465033 3.752105 0.000000 4.746611 5.752095 3.140604 5.578087 6.269601 3.165030 3.754588 4.810467 3.761676 4.873224 4.773568 3.201730 3.289371 3.179058 3.703331 6.949693 3.717896 3.551420 4.431448 1.999310 2.244380 2.608819 7.147824 8.090799 2.951902 0.969755 0.000000 4.038868 4.337738 2.628796 5.815219 6.467787 1.876717 2.342303 4.928298 2.494660 3.521306 3.581633 3.113927 3.149589 3.223011 3.771874 7.563546 4.922879 4.617153 5.468712 3.155210 2.935322 3.708113 7.724763 8.685300 4.219525 0.976136 1.548829 0.000000 5.036147 6.555393 4.683548 2.901276 3.617390 6.138688 5.999076 3.220837 6.970680 5.851564 5.538955 3.983588 3.356044 6.170645 7.098705 3.276721 4.901610 4.624830 4.210596 5.740189 5.054807 6.452812 2.841208 3.503448 5.206317 6.512811 6.359513 6.385386 0.000000 5.567780 6.743691 4.333490 2.013721 2.660582 5.947251 5.927669 2.463490 6.713550 6.012600 5.840472 3.587637 3.181794 6.553783 7.504484 3.770055 4.820317 4.731783 4.036649 5.413570 4.675480 6.021020 3.166866 3.797996 5.011506 6.514138 6.262405 6.324094 0.970334 0.000000 5.537521 7.384320 5.376112 3.276375 3.990229 6.872085 6.780705 3.753088 7.729781 6.656037 6.264472 4.586383 3.963919 6.405963 7.298589 2.413649 4.702709 4.447543 3.941336 5.969480 5.408155 6.682304 1.905206 2.535938 5.178367 6.924134 6.704221 6.918346 0.974011 1.551194 0.000000 2.795708 4.756093 3.181829 3.733053 4.640118 4.177507 3.995300 3.352003 5.121108 3.905775 3.437156 2.719919 1.736499 3.654955 4.606375 4.138024 3.943080 3.344066 3.839196 4.235042 3.627757 5.122041 4.242659 5.163193 3.994301 4.086649 4.145255 4.025560 2.620920 2.978456 3.115771 0.000000 1.900549 4.058815 3.537118 4.584237 5.449789 4.134419 3.738010 4.145118 5.070025 3.281419 2.665554 3.320071 2.351955 3.396917 4.300693 4.763361 4.747040 4.042373 4.748864 4.893893 4.298375 5.791862 4.958679 5.844682 4.771597 4.153686 4.430112 4.036949 3.206609 3.684389 3.755496 0.975067 0.000000 3.500600 5.296184 3.681397 3.325092 4.205853 4.885431 4.690264 3.175035 5.790901 4.515876 4.099722 3.105185 2.220644 4.591636 5.529664 3.652979 4.264520 3.766177 3.911001 4.817352 4.155512 5.650169 3.604816 4.468493 4.438850 5.037437 5.018544 4.937749 1.640340 2.127711 2.209548 0.999487 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4.171147 6.499375 7.345962 3.875065 3.903626 5.821553 4.641138 4.233073 3.731275 4.237538 3.776062 0.999387 1.575122 6.596164 4.422048 3.732602 5.154686 3.893200 3.944880 4.706755 7.034765 7.977144 4.108059 1.638041 2.254761 2.286873 6.244317 6.485939 6.555120 3.675640 3.537726 4.662490 6.212020 6.262873 6.512619 5.783901 6.292997 4.832519 3.082249 3.103628 2.267579 2.303734 3.833960 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1904,2.3188,-1.4068;4.5611,.417,-2.7762;1.813,-2.1045,-.4147;-1.5846,-2.8476,-1.1904;-1.7583,-3.7553,-1.4621;3.5902,-1.6514,-.2708;3.8025,-1.0177,-1.0009;-.6323,-2.7844,-.9628;4.3191,-2.279,-.2225;3.863,.2242,-2.1439;3.3854,1.0561,-1.9614;.8511,-1.9878,-.2671;.6618,-1.0699,-.5836;1.998,2.4093,1.3351;2.4472,3.0548,1.8921;-3.892,1.3901,-.5318;-1.5909,-.35,2.3384;-1.2293,.5144,1.9433;-2.2517,-.81,1.6201;.5538,-1.8521,2.3802;.6643,-2.0505,1.4112;.6253,-2.6773,2.8729;-4.1369,.5239,-.9397;-5.06,.5847,-1.2084;-.8088,-.9575,2.4885;2.783,-.036,1.9157;2.118,-.6079,2.3294;3.1975,-.5799,1.2191;-1.9499,-.3107,-2.5499;-1.9572,-1.266,-2.3799;-2.79,.0293,-2.193;.1015,.4823,-1.1243;.7547,1.0799,-1.533;-.6368,.2866,-1.769;-3.0575,-1.4001,.6648;-2.5973,-1.999,.0394;-3.574,-.7588,.1254;-3.1474,2.7109,.2592;-3.5572,3.4739,.6764;-2.2673,2.5844,.66;-.6841,1.7187,1.0984;-.4298,1.299,.2323;2.2039,2.5026,-.4394;.145,2.1455,1.3978;2.1542,3.1701,-1.8562;2.3509,1.511,1.5946; 0.3535739 0.2193840 0.2057139 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= 516 RedAO= T EigKep= 1.34D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 527 527 527 527 527 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.56162776921 -1147.56162777 1 1.143862435809e+03 -5.655468086563e+03 1.884337937183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT14530.500S Tue Nov 5 12:01:55 2024 -19.29247 -19.26981 -19.25946 -19.25831 -19.25331 -19.25325 -19.24952 -19.24949 -19.24938 -19.24860 -19.24377 -19.23914 -19.23913 -19.23181 -19.22536 -1.20028 -1.16009 -1.15558 -1.15192 -1.14632 -1.14360 -1.14165 -1.14029 -1.13311 -1.13091 -1.12676 -1.12255 -1.12132 -1.11601 -1.10929 -0.70261 -0.69740 -0.68427 -0.68084 -0.67722 -0.67001 -0.66768 -0.66567 -0.66333 -0.66097 -0.65943 -0.65559 -0.65276 -0.65028 -0.64374 -0.63852 -0.57734 -0.57120 -0.56490 -0.55108 -0.54223 -0.53711 -0.53358 -0.52798 -0.51753 -0.51306 -0.50731 -0.50409 -0.49939 -0.48793 -0.48086 -0.46530 -0.45873 -0.45763 -0.45595 -0.45246 -0.45172 -0.45074 -0.44915 -0.44872 -0.44440 -0.43267 -0.43245 -0.43033 -0.42311 -0.12272 -0.09709 -0.09146 -0.08230 -0.07262 -0.06338 -0.05343 -0.04427 -0.03854 -0.03137 -0.02130 -0.01346 -0.01043 -0.00053 0.00216 0.00610 0.00987 0.01139 0.01704 0.02016 0.02514 0.02989 0.03325 0.04109 0.04672 0.05148 0.05671 0.05830 0.06135 0.06539 0.06687 0.07083 0.07851 0.08242 0.08833 0.08927 0.09758 0.09921 0.10192 0.10748 0.10801 0.11186 0.11569 0.12501 0.12576 0.12941 0.13130 0.13366 0.13631 0.13929 0.14228 0.14864 0.15173 0.15633 0.15799 0.15855 0.16070 0.16366 0.16840 0.17044 0.17272 0.17715 0.17837 0.18196 0.18521 0.19017 0.19362 0.19921 0.20338 0.20529 0.21798 0.22725 0.23172 0.24217 0.24884 0.25515 0.25962 0.27139 0.27978 0.29602 0.30911 0.32327 0.33358 0.33946 0.34363 0.35019 0.35983 0.37110 0.37928 0.39397 0.39779 0.40605 0.41544 0.42194 0.42756 0.42960 0.44015 0.44561 0.45156 0.45293 0.45789 0.46641 0.46812 0.47391 0.47578 0.47934 0.48969 0.50272 0.50344 0.51012 0.51556 0.52608 0.53117 0.53774 0.54432 0.55737 0.57097 0.58186 0.58888 0.59700 0.60579 0.61647 0.80428 0.81806 0.82393 0.83498 0.83677 0.85303 0.85811 0.85979 0.87045 0.87518 0.88370 0.88811 0.89189 0.89936 0.90225 0.90505 0.91517 0.92494 0.92601 0.93139 0.93611 0.94078 0.94407 0.94923 0.95215 0.95746 0.96025 0.96773 0.97039 0.97670 0.98007 0.98281 0.98472 0.99198 0.99985 1.00634 1.01270 1.02230 1.02858 1.03310 1.04989 1.05680 1.06829 1.08290 1.09776 1.12056 1.13126 1.14002 1.14263 1.14815 1.15854 1.16067 1.16835 1.17653 1.18296 1.19107 1.20371 1.20706 1.21213 1.22583 1.23395 1.23809 1.24283 1.24860 1.26037 1.27099 1.28310 1.28852 1.29715 1.30263 1.30498 1.31996 1.33051 1.34173 1.35229 1.35942 1.36823 1.37094 1.37696 1.38316 1.39174 1.39559 1.40602 1.42084 1.42559 1.43876 1.44611 1.45256 1.45876 1.46356 1.47771 1.48940 1.49397 1.49718 1.50250 1.51272 1.51903 1.52754 1.53040 1.55392 1.56843 1.57226 1.58107 1.59367 1.60054 1.61262 1.62846 1.63343 1.63710 1.64357 1.66864 1.67463 1.67754 1.70218 1.71007 1.71661 1.73074 1.76447 1.78057 1.79075 1.84183 1.90241 1.90877 1.91125 1.91615 1.92119 1.92814 1.94234 1.94598 2.03270 2.05786 2.07759 2.08262 2.11756 2.12636 2.14199 2.14616 2.15838 2.17024 2.17648 2.18622 2.19620 2.20963 2.22187 2.23474 2.23833 2.24501 2.25444 2.26112 2.27460 2.29026 2.34587 2.34879 2.35731 2.36870 2.39500 2.41611 2.42085 2.42936 2.43017 2.43399 2.48444 2.50980 2.52237 2.53361 2.55539 2.56122 2.56831 2.57700 2.59513 2.60237 2.61652 2.62655 2.65698 2.66653 2.68731 2.70300 2.71645 2.73095 2.74484 2.76647 2.77816 2.79514 2.83085 2.95249 2.96034 2.96321 2.97162 2.97523 2.98319 2.98627 2.99044 2.99447 2.99777 3.00249 3.01251 3.01578 3.01817 3.02264 3.02714 3.03443 3.03970 3.04129 3.04203 3.05617 3.06200 3.06506 3.07205 3.07958 3.09254 3.11123 3.15516 3.17098 3.17693 3.17932 3.18445 3.18856 3.19344 3.19465 3.20104 3.20563 3.21352 3.21977 3.22306 3.23515 3.24125 3.25241 3.26498 3.47974 3.57302 3.57637 3.58841 3.59172 3.59650 3.59908 3.60694 3.61514 3.62086 3.62545 3.64337 3.64860 3.66270 3.68977 3.73629 3.76306 3.77418 3.78217 3.78534 3.78906 3.79419 3.79797 3.80172 3.80697 3.81092 3.82033 3.82787 3.86327 3.88007 3.90203 4.84119 4.84497 4.86554 4.88594 4.89609 4.90355 4.90930 4.91073 4.91662 4.91825 4.92176 4.95144 5.00620 5.02023 5.04955 5.23325 5.26574 5.27653 5.28509 5.29347 5.30433 5.30750 5.32862 5.34730 5.36971 5.37762 5.39080 5.40862 5.41196 5.52142 5.53448 5.53491 5.54792 5.54907 5.55170 5.56014 5.56364 5.56869 5.57111 5.58481 5.59584 5.61799 5.62436 5.63997 5.74442 49.74956 49.76728 49.77377 49.78836 49.79231 49.79343 49.80008 49.80104 49.80569 49.81802 49.82654 49.83327 49.83714 49.85043 49.87024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 H -0.694244 0.322363 0.394847 -0.708606 0.333284 -0.744634 0.419293 0.354221 0.321108 -0.688753 0.383002 -0.719285 0.359797 -0.771021 0.326590 0.419823 -0.591497 0.433575 0.495676 -0.713641 0.378101 0.327448 -0.751694 0.328021 0.420403 -0.634649 0.312483 0.356871 -0.605868 0.307544 0.349668 -0.808044 0.375656 0.464658 -0.654046 0.366909 0.386450 -0.680177 0.318117 0.366365 -0.758430 0.372310 0.377162 0.400466 0.312126 0.440252 1.00000 1.9708 0.3514 0.0497 2.0025 -41.3292 -47.5689 -86.3245 -2.2605 -4.6130 -0.4612 17.0783 10.8386 -27.9170 -2.2605 -4.6130 -0.4612 -2.5260 4.6170 15.3577 19.9123 35.5008 -89.5440 42.1539 0.4959 10.8121 -32.4915 -2316.9413 -1130.9677 -1460.8870 -312.8231 -110.3402 33.2985 68.3918 -102.3020 -78.8837 -549.4102 -709.0885 -348.4086 41.2725 17.5884 69.3984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF14 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.5616278 RMSD=1.956e-09 Dipole=-0.1107585,-0.4797718,0.6150385 Quadrupole=7.5889067,-12.7127651,5.1238583,2.5585853,3.3810219,-14.2293091 PG=C01 [X(H31O15)] 0 -2.4370371695 -0.4466164842 2.4570279019 0 -0.6917199887 -0.4363195606 5.297033196 0 2.0716313314 -0.4153716035 1.8547100884 0 2.5896025826 2.2630428106 -0.4377940457 0 3.4410292248 2.7083006981 -0.3688579699 0 1.6979500434 -1.6139907078 3.1993195622 0 0.9689142719 -1.2345960773 3.7509391784 0 2.5893361578 1.5243141657 0.2079117454 0 2.3470823509 -1.9836800079 3.8072267835 0 -0.427377975 -0.5195043871 4.3764692238 0 -1.2365587894 -0.5086486563 3.8299215497 0 1.9498572077 0.0009380513 0.9757095905 0 0.9897642652 0.2373043042 0.9448181925 0 -2.1226874694 -2.5622102898 0.7281642564 0 -2.6641510772 -3.359333747 0.7379617562 0 -1.5686500346 2.4651015871 -2.9643781931 0 0.6479399213 -0.9295339772 -2.6122660403 0 -0.2546196545 -0.9383701673 -2.1439718472 0 0.9756984912 0.0932994964 -2.7145536589 0 2.2023084249 -1.9844042017 -0.7876326226 0 2.2569254134 -1.2380076871 -0.1316016977 0 3.0935711164 -2.3083095071 -0.959560586 0 -0.7807321305 3.0553455103 -2.8785096051 0 -0.9083220121 3.7932337732 -3.4844605941 0 1.2939191614 -1.4147753678 -2.0202182434 0 0.4040877483 -3.1408333377 1.1902673441 0 1.0113624543 -3.0137916218 0.4449462779 0 0.8499038343 -2.7405967413 1.9609167872 0 -0.1315781126 3.2168676703 -0.1171740179 0 0.8377539361 3.2167858801 -0.1612538677 0 -0.4392016031 3.3633563164 -1.0296465649 0 -0.641652273 0.7791055596 0.6991358524 0 -1.2740319747 0.6511900988 1.4302240155 0 -0.5663789714 1.7502002528 0.4748983163 0 1.3923966144 1.4087770405 -2.7922873072 0 1.9045930536 1.7330904016 -2.0214202104 0 0.6626820238 2.0512530526 -2.9466351378 0 -2.7338451488 1.2155968477 -2.8881389705 0 -3.4378156207 1.0077508797 -3.5089892523 0 -2.5229467449 0.404893211 -2.3887429678 0 -1.5549565676 -0.7366581551 -1.2895953365 0 -1.2619902085 -0.1249863439 -0.5609183879 0 -2.4738352081 -1.2608858639 1.9042804216 0 -1.9075291225 -1.5132570972 -0.8081844473 0 -3.3466606764 -0.1815760668 2.6313725891 0 -1.1856749246 -2.8490676846 0.9243643306 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.437,-.4466,2.457;-.6917,-.4363,5.297;2.0716,-.4154,1.8547;2.5896,2.263,-.4378;3.441,2.7083,-.3689;1.698,-1.614,3.1993;.9689,-1.2346,3.7509;2.5893,1.5243,.2079;2.3471,-1.9837,3.8072;-.4274,-.5195,4.3765;-1.2366,-.5086,3.8299;1.9499,.0009,.9757;.9898,.2373,.9448;-2.1227,-2.5622,.7282;-2.6642,-3.3593,.738;-1.5687,2.4651,-2.9644;.6479,-.9295,-2.6123;-.2546,-.9384,-2.144;.9757,.0933,-2.7146;2.2023,-1.9844,-.7876;2.2569,-1.238,-.1316;3.0936,-2.3083,-.9596;-.7807,3.0553,-2.8785;-.9083,3.7932,-3.4845;1.2939,-1.4148,-2.0202;.4041,-3.1408,1.1903;1.0114,-3.0138,.4449;.8499,-2.7406,1.9609;-.1316,3.2169,-.1172;.8378,3.2168,-.1613;-.4392,3.3634,-1.0296;-.6417,.7791,.6991;-1.274,.6512,1.4302;-.5664,1.7502,.4749;1.3924,1.4088,-2.7923;1.9046,1.7331,-2.0214;.6627,2.0513,-2.9466;-2.7338,1.2156,-2.8881;-3.4378,1.0078,-3.509;-2.5229,.4049,-2.3887;-1.555,-.7367,-1.2896;-1.262,-.125,-.5609;-2.4738,-1.2609,1.9043;-1.9075,-1.5133,-.8082;-3.3467,-.1816,2.6314;-1.1857,-2.8491,.9244; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/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 14H2OH3O 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1479.7556141097 46 46 46 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) -0.0495283075 0.000000 3.333447 0.000000 4.548830 4.414311 0.000000 6.402293 7.137358 3.563393 0.000000 7.245053 7.685738 4.071466 0.963293 0.000000 4.360261 3.390846 1.839647 5.390272 5.869618 0.000000 3.727683 2.405277 2.341538 5.692591 6.215345 0.989807 0.000000 5.848720 6.364634 2.596602 0.981150 1.568397 4.426290 4.773929 0.000000 5.203211 3.721313 2.519481 6.009465 6.375820 0.963117 1.569599 5.031876 0.000000 2.779982 0.961371 3.551783 6.326284 6.921086 2.664695 1.688868 5.536662 3.188335 0.000000 1.824783 1.566684 3.854125 6.366724 7.061044 3.198559 2.323220 5.647067 3.875399 0.976527 0.000000 4.651822 5.083597 0.980196 2.743061 3.370648 2.759691 3.192286 1.821846 3.480515 4.181779 4.308068 0.000000 3.807557 4.714121 1.557025 2.928262 3.720251 3.001932 3.168792 2.181297 3.868910 3.789100 3.719782 0.989243 0.000000 2.750186 5.238477 4.844619 6.844575 7.741879 4.647903 4.523022 6.258875 5.458403 4.511857 3.824034 4.818364 4.191846 0.000000 3.389792 5.763647 5.686974 7.784308 8.678391 5.304001 5.176071 7.192364 6.035335 5.128988 4.441243 5.712882 5.131247 0.963683 0.000000 6.214808 8.799896 6.691217 4.869858 5.647367 8.080894 8.076044 5.313883 8.998847 8.006149 7.424014 5.828918 5.175943 6.262243 6.987953 0.000000 5.953825 8.037099 4.716475 4.323301 5.105690 5.945211 6.378595 4.212338 6.723704 7.082856 6.725345 3.928656 3.759149 4.636861 5.300745 4.069497 0.000000 5.116050 7.470721 4.655580 4.609738 5.486990 5.728853 6.027832 4.436694 6.578624 6.536164 6.069289 3.933755 3.531476 3.791530 4.469054 3.739433 1.016854 0.000000 6.219608 8.200384 4.726308 3.534983 4.291663 6.197611 6.600451 3.632139 6.980556 7.254430 6.934449 3.817795 3.662231 5.338917 6.090077 3.487344 1.078924 1.703992 0.000000 5.866527 6.913402 3.075860 4.279391 4.871476 4.035762 4.762574 3.667697 4.597140 5.977385 5.943523 2.667338 3.067187 4.619209 5.282073 6.225468 2.618797 2.995052 3.087790 0.000000 5.418541 6.229550 2.157892 3.530125 4.126953 3.398360 4.090612 2.802889 4.009804 5.295700 5.331985 1.689798 2.222819 4.655504 5.428919 6.030976 2.972825 3.232224 3.175777 0.995222 0.000000 6.762145 7.548360 3.542272 4.628551 5.063204 4.441410 5.277863 4.038100 4.835793 6.638533 6.702831 3.222728 3.812192 5.488373 6.094063 6.967141 3.257847 3.806566 3.651453 0.963755 1.590924 0.000000 6.593561 8.890396 6.525735 4.236035 4.923623 8.055220 8.087920 4.819483 8.937230 8.095624 7.610051 5.624991 5.068910 6.809249 7.600937 0.988219 4.241610 4.094643 3.447557 6.218470 5.933443 6.889222 0.000000 7.457519 9.749393 7.422885 4.884582 5.459021 8.983521 9.008557 5.569131 9.855917 8.979156 8.492003 6.514892 5.988813 7.720917 8.489465 1.571768 5.048486 4.961080 4.222772 7.094364 6.824503 7.721340 0.963294 0.000000 5.907885 7.644757 4.076606 4.208231 4.933237 5.238941 5.783109 3.909081 5.949111 6.684458 6.438052 3.377881 3.407832 4.532484 5.201460 4.913165 1.001633 1.624884 1.690460 1.633682 2.127322 2.272035 5.002282 5.840996 0.000000 4.115274 5.037928 3.263484 6.052184 6.772463 2.835775 3.241884 5.244419 3.458715 4.208870 4.072824 3.508014 3.437307 2.633047 3.109085 7.251157 4.405516 4.049925 5.102351 2.912561 2.966663 3.542341 7.506755 8.465033 3.752105 0.000000 4.746611 5.752095 3.140604 5.578087 6.269601 3.165030 3.754588 4.810467 3.761676 4.873224 4.773568 3.201730 3.289371 3.179058 3.703331 6.949693 3.717896 3.551420 4.431448 1.999310 2.244380 2.608819 7.147824 8.090799 2.951902 0.969755 0.000000 4.038868 4.337738 2.628796 5.815219 6.467787 1.876717 2.342303 4.928298 2.494660 3.521306 3.581633 3.113927 3.149589 3.223011 3.771874 7.563546 4.922879 4.617153 5.468712 3.155210 2.935322 3.708113 7.724763 8.685300 4.219525 0.976136 1.548829 0.000000 5.036147 6.555393 4.683548 2.901276 3.617390 6.138688 5.999076 3.220837 6.970680 5.851564 5.538955 3.983588 3.356044 6.170645 7.098705 3.276721 4.901610 4.624830 4.210596 5.740189 5.054807 6.452812 2.841208 3.503448 5.206317 6.512811 6.359513 6.385386 0.000000 5.567780 6.743691 4.333490 2.013721 2.660582 5.947251 5.927669 2.463490 6.713550 6.012600 5.840472 3.587637 3.181794 6.553783 7.504484 3.770055 4.820317 4.731783 4.036649 5.413570 4.675480 6.021020 3.166866 3.797996 5.011506 6.514138 6.262405 6.324094 0.970334 0.000000 5.537521 7.384320 5.376112 3.276375 3.990229 6.872085 6.780705 3.753088 7.729781 6.656037 6.264472 4.586383 3.963919 6.405963 7.298589 2.413649 4.702709 4.447543 3.941336 5.969480 5.408155 6.682304 1.905206 2.535938 5.178367 6.924134 6.704221 6.918346 0.974011 1.551194 0.000000 2.795708 4.756093 3.181829 3.733053 4.640118 4.177507 3.995300 3.352003 5.121108 3.905775 3.437156 2.719919 1.736499 3.654955 4.606375 4.138024 3.943080 3.344066 3.839196 4.235042 3.627757 5.122041 4.242659 5.163193 3.994301 4.086649 4.145255 4.025560 2.620920 2.978456 3.115771 0.000000 1.900549 4.058815 3.537118 4.584237 5.449789 4.134419 3.738010 4.145118 5.070025 3.281419 2.665554 3.320071 2.351955 3.396917 4.300693 4.763361 4.747040 4.042373 4.748864 4.893893 4.298375 5.791862 4.958679 5.844682 4.771597 4.153686 4.430112 4.036949 3.206609 3.684389 3.755496 0.975067 0.000000 3.500600 5.296184 3.681397 3.325092 4.205853 4.885431 4.690264 3.175035 5.790901 4.515876 4.099722 3.105185 2.220644 4.591636 5.529664 3.652979 4.264520 3.766177 3.911001 4.817352 4.155512 5.650169 3.604816 4.468493 4.438850 5.037437 5.018544 4.937749 1.640340 2.127711 2.209548 0.999487 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4.171147 6.499375 7.345962 3.875065 3.903626 5.821553 4.641138 4.233073 3.731275 4.237538 3.776062 0.999387 1.575122 6.596164 4.422048 3.732602 5.154686 3.893200 3.944880 4.706755 7.034765 7.977144 4.108059 1.638041 2.254761 2.286873 6.244317 6.485939 6.555120 3.675640 3.537726 4.662490 6.212020 6.262873 6.512619 5.783901 6.292997 4.832519 3.082249 3.103628 2.267579 2.303734 3.833960 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1904,2.3188,-1.4068;4.5611,.417,-2.7762;1.813,-2.1045,-.4147;-1.5846,-2.8476,-1.1904;-1.7583,-3.7553,-1.4621;3.5902,-1.6514,-.2708;3.8025,-1.0177,-1.0009;-.6323,-2.7844,-.9628;4.3191,-2.279,-.2225;3.863,.2242,-2.1439;3.3854,1.0561,-1.9614;.8511,-1.9878,-.2671;.6618,-1.0699,-.5836;1.998,2.4093,1.3351;2.4472,3.0548,1.8921;-3.892,1.3901,-.5318;-1.5909,-.35,2.3384;-1.2293,.5144,1.9433;-2.2517,-.81,1.6201;.5538,-1.8521,2.3802;.6643,-2.0505,1.4112;.6253,-2.6773,2.8729;-4.1369,.5239,-.9397;-5.06,.5847,-1.2084;-.8088,-.9575,2.4885;2.783,-.036,1.9157;2.118,-.6079,2.3294;3.1975,-.5799,1.2191;-1.9499,-.3107,-2.5499;-1.9572,-1.266,-2.3799;-2.79,.0293,-2.193;.1015,.4823,-1.1243;.7547,1.0799,-1.533;-.6368,.2866,-1.769;-3.0575,-1.4001,.6648;-2.5973,-1.999,.0394;-3.574,-.7588,.1254;-3.1474,2.7109,.2592;-3.5572,3.4739,.6764;-2.2673,2.5844,.66;-.6841,1.7187,1.0984;-.4298,1.299,.2323;2.2039,2.5026,-.4394;.145,2.1455,1.3978;2.1542,3.1701,-1.8562;2.3509,1.511,1.5946; 0.3535739 0.2193840 0.2057139 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= 864 RedAO= T EigKep= 7.35D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 943 943 943 943 943 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.57434868156 -1147.60387407653 -0.029525394967 -1147.60400771550 -0.000133638976 -1147.60407588710 -0.000068171602 -1147.60409030489 -0.000014417791 -1147.60409073074 -0.000000425849 -1147.60409080051 -0.000000069768 -1147.60409080626 -0.000000005752 -1147.60409080641 -0.000000000144 -1147.60409081 9 1.143749399055e+03 -5.655567988201e+03 1.884508412537e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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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3.23170 3.24282 3.24440 3.25314 3.26316 3.26598 3.27538 3.27730 3.28278 3.28548 3.29677 3.30382 3.30776 3.31605 3.31779 3.32200 3.32522 3.32960 3.33719 3.34231 3.34610 3.35245 3.35931 3.36408 3.36530 3.37222 3.37600 3.38847 3.39106 3.40638 3.41261 3.41889 3.42191 3.42449 3.43406 3.43975 3.44202 3.44510 3.45394 3.45711 3.46717 3.48027 3.49477 3.49725 3.52683 3.53384 3.54189 3.56092 3.58372 3.66487 3.69837 3.70852 3.71261 3.71822 3.73265 3.74441 3.74561 3.77489 3.79168 3.83216 3.84376 3.85603 3.86240 3.87334 3.88979 3.89679 3.90275 3.91029 3.91091 3.91891 3.92677 3.94534 3.97891 3.98717 3.99526 4.00215 4.00646 4.02049 4.02102 4.02432 4.04106 4.04656 4.06135 4.06692 4.08082 4.08990 4.10628 4.11420 4.11577 4.13040 4.14984 4.16625 4.18387 4.19036 4.20379 4.20423 4.21753 4.22445 4.23864 4.25686 4.25995 4.26464 4.27985 4.28317 4.28851 4.30383 4.32427 4.32902 4.33271 4.35643 4.39957 4.46743 4.51426 4.51909 4.52357 4.53222 4.53374 4.53925 4.54519 4.55434 4.57081 4.60672 4.61750 4.62662 4.64269 4.66082 4.71100 4.71529 4.72260 4.72516 4.73461 4.74257 4.75360 4.76178 4.76626 4.76869 4.77357 4.78345 4.79855 4.80575 4.81799 4.82958 4.93623 4.94408 4.96737 4.97854 4.99737 5.00472 5.00872 5.02388 5.02836 5.03666 5.04146 5.04438 5.06216 5.08444 5.08902 5.09233 5.09464 5.10379 5.11151 5.11581 5.11775 5.12257 5.12399 5.12910 5.13722 5.14263 5.14708 5.14958 5.15440 5.16661 5.17674 5.18672 5.20151 5.20628 5.21192 5.21276 5.21872 5.22495 5.22749 5.23559 5.24044 5.24412 5.24956 5.25856 5.26346 5.27196 5.27459 5.28089 5.28936 5.29129 5.30057 5.30687 5.31867 5.32201 5.32510 5.32935 5.33186 5.34783 5.35273 5.35573 5.36487 5.36891 5.37298 5.37822 5.38537 5.38813 5.40308 5.41021 5.41770 5.42535 5.43237 5.43486 5.43711 5.44755 5.45135 5.45369 5.45639 5.46386 5.46866 5.47509 5.47664 5.48048 5.48386 5.48863 5.49526 5.49637 5.50506 5.51426 5.52602 5.53889 5.54723 5.55441 5.56119 5.57636 5.58223 5.60465 5.62163 5.62785 5.63738 5.64154 5.64829 5.64938 5.66355 5.66935 5.68074 5.68199 5.69777 5.70570 5.70938 5.71701 5.72643 5.73660 5.73928 5.75838 5.77171 5.78290 5.79858 5.82096 5.88459 6.55260 6.69537 6.80050 6.80909 6.81505 6.83511 6.83867 6.83994 6.86519 6.86950 6.88171 6.88630 6.89096 6.90064 6.90505 6.90883 6.91110 6.91528 6.91748 6.91954 6.92562 6.95158 6.95965 6.96552 6.97187 6.98882 6.99473 7.01692 7.04152 7.04292 7.09829 14.23760 14.24190 14.24555 14.24724 14.24984 14.25428 14.25753 14.26357 14.26656 14.26870 14.27421 14.27555 14.28334 14.28929 14.29585 14.29973 14.30085 14.30701 14.30840 14.31601 14.31966 14.32296 14.32635 14.33132 14.33315 14.33824 14.34058 14.34210 14.34643 14.35066 14.35604 14.36784 14.36944 14.37679 14.38054 14.38457 14.39122 14.39462 14.39711 14.40143 14.40612 14.41805 14.42546 14.43560 14.44259 14.54026 14.54508 14.55063 14.55764 14.56080 14.56404 14.56832 14.57027 14.58084 14.58191 14.58714 14.59534 14.59947 14.63587 14.68839 14.80058 14.89150 14.89766 14.91828 14.92142 14.93090 14.93244 14.93362 14.93683 14.94670 14.95748 14.97558 14.97628 14.98065 14.98503 49.88256 49.89496 49.90117 49.90779 49.91226 49.91367 49.91839 49.92441 49.94733 49.95022 49.95452 49.96319 49.97975 49.98916 50.03588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 H -0.672374 0.251600 0.361831 -0.660018 0.291910 -0.699035 0.442637 0.380223 0.274356 -0.633923 0.386037 -0.795154 0.466799 -0.772686 0.288237 0.433699 -0.760018 0.518583 0.627764 -0.730676 0.445333 0.280274 -0.696341 0.273748 0.464731 -0.656052 0.300448 0.358072 -0.604560 0.274677 0.331351 -0.909968 0.367728 0.520462 -0.716777 0.370813 0.394676 -0.627119 0.254576 0.372223 -0.890990 0.527448 0.411870 0.382072 0.264574 0.506940 1.00000 1.7736 0.3081 0.0965 1.8027 -41.3182 -48.0294 -84.9927 -2.2464 -4.3523 -0.5556 16.7952 10.0840 -26.8792 -2.2464 -4.3523 -0.5556 -5.3105 4.3720 15.6568 18.7950 33.3765 -86.7938 40.3900 0.2526 10.5572 -30.7555 -2325.0331 -1137.9966 -1443.0685 -307.9897 -104.9334 33.2053 67.0131 -99.4510 -79.2336 -551.2213 -703.7547 -349.6523 39.9614 18.8189 68.2471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF14 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6040908 RMSD=7.291e-09 Dipole=-0.0934682,-0.4477592,0.5420485 Quadrupole=7.0796849,-12.1246744,5.0449895,2.3221456,3.2488095,-13.8541614 PG=C01 [X(H31O15)] 0 -2.4370371695 -0.4466164842 2.4570279019 0 -0.6917199887 -0.4363195606 5.297033196 0 2.0716313314 -0.4153716035 1.8547100884 0 2.5896025826 2.2630428106 -0.4377940457 0 3.4410292248 2.7083006981 -0.3688579699 0 1.6979500434 -1.6139907078 3.1993195622 0 0.9689142719 -1.2345960773 3.7509391784 0 2.5893361578 1.5243141657 0.2079117454 0 2.3470823509 -1.9836800079 3.8072267835 0 -0.427377975 -0.5195043871 4.3764692238 0 -1.2365587894 -0.5086486563 3.8299215497 0 1.9498572077 0.0009380513 0.9757095905 0 0.9897642652 0.2373043042 0.9448181925 0 -2.1226874694 -2.5622102898 0.7281642564 0 -2.6641510772 -3.359333747 0.7379617562 0 -1.5686500346 2.4651015871 -2.9643781931 0 0.6479399213 -0.9295339772 -2.6122660403 0 -0.2546196545 -0.9383701673 -2.1439718472 0 0.9756984912 0.0932994964 -2.7145536589 0 2.2023084249 -1.9844042017 -0.7876326226 0 2.2569254134 -1.2380076871 -0.1316016977 0 3.0935711164 -2.3083095071 -0.959560586 0 -0.7807321305 3.0553455103 -2.8785096051 0 -0.9083220121 3.7932337732 -3.4844605941 0 1.2939191614 -1.4147753678 -2.0202182434 0 0.4040877483 -3.1408333377 1.1902673441 0 1.0113624543 -3.0137916218 0.4449462779 0 0.8499038343 -2.7405967413 1.9609167872 0 -0.1315781126 3.2168676703 -0.1171740179 0 0.8377539361 3.2167858801 -0.1612538677 0 -0.4392016031 3.3633563164 -1.0296465649 0 -0.641652273 0.7791055596 0.6991358524 0 -1.2740319747 0.6511900988 1.4302240155 0 -0.5663789714 1.7502002528 0.4748983163 0 1.3923966144 1.4087770405 -2.7922873072 0 1.9045930536 1.7330904016 -2.0214202104 0 0.6626820238 2.0512530526 -2.9466351378 0 -2.7338451488 1.2155968477 -2.8881389705 0 -3.4378156207 1.0077508797 -3.5089892523 0 -2.5229467449 0.404893211 -2.3887429678 0 -1.5549565676 -0.7366581551 -1.2895953365 0 -1.2619902085 -0.1249863439 -0.5609183879 0 -2.4738352081 -1.2608858639 1.9042804216 0 -1.9075291225 -1.5132570972 -0.8081844473 0 -3.3466606764 -0.1815760668 2.6313725891 0 -1.1856749246 -2.8490676846 0.9243643306