Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF2 gas EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3064,2.9812,.1504;-1.4975,3.348,.3065;-.0471,3.7355,1.8601;3.5247,-.7847,-.2044;4.4539,-.9174,-.4002;2.4883,.9354,-1.87;2.4757,1.7708,-1.377;3.1747,-.1517,-.8983;1.5525,.6449,-1.8774;-2.3812,2.9712,.0614;-2.9892,3.7118,.0319;-.0954,3.9674,.9304;.756,3.6594,.5483;-2.4178,.8987,-1.8699;-2.4501,1.7041,-1.3273;-2.9329,.2403,-1.3726;-2.003,-3.1306,-.1697;-1.4207,-3.0935,-.9484;-1.3843,-3.1319,.5805;-2.4846,.7488,1.8205;-2.5704,1.582,1.3286;-2.9668,.0987,1.279;-3.5208,-1.0113,-.0962;-4.4253,-1.3285,-.1138;-2.9407,-1.826,-.1246;2.0099,-3.1279,-.1328;2.5797,-2.3353,-.162;1.4679,-3.0922,-.9394;-.0094,-.0658,-1.426;-.8812,.3424,-1.6838;.0018,-.0533,-.4401;.1485,-2.7869,1.6355;.3367,-3.241,2.4585;.9137,-2.9715,1.0118;-.0152,-.0803,1.3094;.0065,-1.029,1.5511;-.9053,.2633,1.5869;.0218,-2.6072,-2.0562;.0062,-1.6256,-1.885;.0131,-2.7248,-3.0075;2.443,.9752,1.7686;2.9607,.3101,1.2848;2.4073,2.2333,.8171;1.5248,.6272,1.7419;3.0329,3.5886,.3045; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372088/Gau-3727.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372088/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF2/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.7384 1.007 0.9593 0.9914 1.6549 0.9594 0.9589 1.0023 1.8164 1.9325 0.9701 1.6116 0.9799 1.7743 0.9587 1.8812 1.8899 0.9828 0.9716 0.9728 1.6448 1.8818 0.9731 0.9725 1.6072 1.8827 1.8925 0.9713 0.9739 1.6687 1.8521 0.9587 1.0005 0.9766 0.9724 1.5926 1.8905 0.9966 0.9861 1.626 1.7497 0.9586 1.0043 1.7657 0.9792 0.9936 1.7491 0.9966 0.9586 0.9717 1.5778 0.9822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 13 13 43 5 5 5 8 8 27 7 7 8 6 2 2 2 11 11 15 2 2 3 15 15 16 14 18 18 19 17 17 21 21 22 10 20 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 4 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 43 45 45 8 27 42 27 42 42 8 9 9 29 11 15 21 15 21 21 3 13 13 16 30 30 23 19 25 25 38 32 22 37 37 20 23 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 41 103.1534 113.0564 106.7364 106.5269 113.0003 121.2382 111.9433 94.2331 108.2882 106.2621 104.2906 102.2027 163.2277 106.2136 118.115 101.7033 118.3209 121.6694 89.7814 108.5093 118.0413 104.9153 104.9453 104.3724 101.9958 164.2432 103.6885 109.9179 110.5286 159.9243 160.937 104.3219 105.2105 101.3362 163.9914 163.9589 90.6615 120.1512 109.949 119.6135 109.6131 106.0926 105.7043 110.0812 102.0568 157.7909 122.6985 103.8519 107.6974 105.2648 109.1605 107.117 123.4508 103.7327 95.148 107.2533 121.8993 102.39 105.1651 106.4184 103.4407 106.6179 108.1334 125.4318 99.9163 98.1245 123.0482 99.3928 124.1766 106.9277 104.9239 104.0049 104.1822 157.9453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 4 1 10 17 4 14 29 26 32 20 29 1 35 10 4 1 10 17 4 14 29 26 32 20 29 1 35 2 8 13 15 25 27 30 31 34 36 37 39 43 44 2 8 13 15 25 27 30 31 34 36 37 39 43 44 12 6 12 14 23 26 29 35 32 35 35 38 41 41 12 6 12 14 23 26 29 35 32 35 35 38 41 41 9 17 14 4 1 10 2 1 1 4 2 4 2 3 9 17 14 4 1 10 2 1 1 4 2 4 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 185.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8048 183.1008 171.0826 179.7473 175.6361 178.123 182.0108 175.4081 172.0024 179.2857 177.2144 175.9353 184.4064 186.1237 173.5413 169.9473 168.7396 180.0103 180.2126 169.5855 180.0179 172.7193 171.0088 189.7396 173.8481 174.7155 192.6163 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 43 43 45 45 13 13 45 45 5 5 27 27 42 42 5 5 8 8 42 42 11 11 15 15 21 21 5 8 27 7 8 6 6 6 2 2 11 11 21 21 2 11 15 15 30 15 15 15 16 16 16 14 14 14 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 22 37 21 37 21 21 21 22 22 22 20 20 20 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 43 44 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 6 6 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 41 12 12 12 12 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 12 12 42 42 42 9 9 29 29 29 14 14 14 14 14 14 21 21 21 16 16 29 29 29 29 29 29 23 23 23 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 21 21 22 22 35 35 35 35 35 35 23 23 23 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 42 42 2 3 2 3 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 3 13 41 41 41 29 29 30 31 39 16 30 16 30 16 30 20 20 20 23 23 9 31 39 9 31 39 22 24 25 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 10 10 23 23 31 36 44 31 36 44 16 24 25 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 43 4 4 -88.0617 29.2466 158.9059 -83.7857 148.1114 40.0449 -91.4323 160.5012 -99.4713 152.5416 133.9588 25.9716 24.1468 -83.8404 -107.9876 143.887 12.6783 -95.4471 114.3589 6.2335 100.9354 -140.7763 -120.1959 -1.9076 -25.2793 93.009 136.277 24.036 -90.7421 -83.4091 27.1235 144.9406 26.2207 -87.1626 127.3173 23.5549 -98.3135 157.924 26.5622 -77.2003 -74.3347 168.0959 44.3808 -70.8399 37.7846 -66.225 50.3195 162.216 -174.0595 -57.515 54.3815 43.932 169.2567 -67.2485 -39.9982 78.1753 31.9755 -85.7743 -10.2349 -108.3358 121.1763 103.5622 5.4613 -125.0266 56.5222 -44.5656 -160.9099 -168.3195 -46.4904 57.62 -74.7514 31.4879 61.9167 -47.1915 -53.1924 -162.7733 65.4707 54.0654 -55.5155 172.7285 -32.6322 -158.3894 78.8576 -85.2513 29.8846 125.9491 -101.1294 29.0087 15.5614 148.4829 -81.3789 -51.8704 48.1696 166.1419 -113.0583 134.3873 0.3237 116.3475 3.7931 -130.2704 0.8151 -111.7393 114.1972 161.6965 60.9785 -69.5899 -61.4057 -162.1236 67.308 51.3156 -49.4024 -179.9708 -55.823 55.207 -162.8565 167.4943 -81.4757 60.4608 48.7121 159.7421 -58.3213 -58.4303 48.4257 50.8853 157.7414 -178.0828 -71.2267 -47.5069 61.6287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1467.5264929288 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.51D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00183 0.00417 0.00515 0.00540 0.00554 0.00594 0.00645 0.00669 0.00732 0.00778 0.00835 0.00975 0.01060 0.01129 0.01225 0.01286 0.01470 0.01528 0.01728 0.01851 0.02070 0.02134 0.02238 0.02502 0.02610 0.02764 0.02846 0.03047 0.03185 0.03268 0.03421 0.03561 0.03634 0.03831 0.03927 0.03994 0.04132 0.04187 0.04221 0.04443 0.04512 0.04598 0.04737 0.04870 0.04969 0.05010 0.05100 0.05176 0.05296 0.05375 0.05405 0.05438 0.05530 0.05602 0.05606 0.05676 0.05714 0.05943 0.06090 0.06118 0.06244 0.06324 0.06544 0.06696 0.07062 0.07190 0.07260 0.07446 0.07517 0.07631 0.07791 0.07832 0.07926 0.08163 0.08246 0.08522 0.08721 0.08758 0.08919 0.09023 0.09293 0.09316 0.09456 0.09639 0.10283 0.10759 0.10879 0.11353 0.11739 0.12210 0.12447 0.13303 0.13583 0.13901 0.14544 0.14944 0.17512 0.17914 0.38886 0.39904 0.41903 0.42630 0.43744 0.44817 0.45200 0.45423 0.46105 0.46942 0.47020 0.47445 0.48277 0.48910 0.49553 0.50020 0.50420 0.50867 0.51209 0.51477 0.51729 0.52979 0.53838 0.55608 0.55749 0.55757 0.55770 0.55782 0.55806 0.59197 -4.10870294e-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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.35178 1.89823 1.81856 1.87006 3.21183 1.81859 1.81795 1.89110 3.47003 3.61652 1.83838 3.12782 1.85437 3.38310 1.81770 3.55207 3.58733 1.85838 1.84050 1.84215 3.20236 3.56625 1.84239 1.84288 3.12976 3.57039 3.55699 1.83892 1.84323 3.26428 3.53724 1.81752 1.88569 1.84748 1.84236 3.10429 3.55187 1.87638 1.86277 3.16200 3.37320 1.81698 1.89011 3.42650 1.84872 1.87065 3.37552 1.88137 1.81736 1.84107 3.06963 1.85578 1.82306 2.00377 1.86859 1.86589 2.00347 2.17883 1.95735 1.62664 1.79729 1.89236 1.82471 1.81374 2.86216 1.85765 2.03854 1.77993 2.07896 2.20233 1.48296 1.97104 2.14042 1.83706 1.84101 1.86865 1.81669 2.86253 1.81975 1.98264 2.00266 2.81574 2.84590 1.82914 1.92493 1.80853 2.86692 2.86303 1.49308 2.14979 1.90093 2.14029 1.89405 1.85598 1.84762 2.01692 1.83447 2.78283 2.13231 1.82733 1.87083 1.83183 1.91244 1.87311 2.17490 1.79699 1.59176 1.87691 2.19910 1.75129 1.89939 1.81437 1.74150 1.86388 1.91027 2.21147 1.70119 1.69218 2.18407 1.73152 2.17759 1.87430 1.87037 1.82719 1.87076 2.76743 3.19552 3.03889 3.19476 2.98053 3.10088 3.06060 3.11963 3.14922 3.04935 2.93264 3.12380 3.06381 3.04729 3.20387 3.26755 3.00207 2.99052 2.97327 3.14169 3.14356 2.96844 3.11427 2.96049 2.95511 3.33544 2.94920 3.02131 3.34391 -1.51448 0.70345 2.75913 -1.30612 2.54957 0.62161 -1.57357 2.78165 -1.73368 2.64443 2.28333 0.37825 0.48488 -1.42020 -1.83816 2.45426 0.30197 -1.68879 2.01594 0.02518 1.65919 -2.42598 -2.18983 0.00820 -0.64269 1.55533 2.27878 0.30322 -1.67950 -1.55618 0.42692 2.58552 0.51382 -1.47216 2.24678 0.37929 -1.71051 2.70519 0.51766 -1.34982 -1.21360 2.95942 0.81727 -1.39451 0.56984 -1.10362 0.94093 2.90108 -3.02432 -0.97977 0.98038 0.87051 3.07889 -1.01560 -0.81085 1.38155 0.59341 -1.58628 -0.27358 -1.86068 2.08332 1.80606 0.21896 -2.12023 1.00872 -0.74163 -2.78371 -2.88353 -0.74873 1.01229 -1.40885 0.52742 1.25728 -0.76144 -0.92989 -2.89371 1.00621 0.98996 -0.97386 2.92606 -0.69794 -2.91453 1.19524 -1.55222 0.59057 2.15305 -1.79904 0.54697 0.16786 2.49895 -1.43823 -0.86600 0.85029 2.92300 -2.02699 2.27802 -0.02293 1.99437 0.01619 -2.28476 -0.03379 -2.01196 1.97027 2.80979 1.10491 -1.19152 -1.07680 -2.78168 1.20507 0.87761 -0.82726 -3.12370 -0.93426 0.98047 -2.74247 2.93733 -1.43112 1.12913 0.86320 2.77794 -0.94500 -1.03048 0.89666 0.93128 2.85842 -3.00825 -1.08111 -0.75199 1.23107 0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00000 0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 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0.00014 -0.00009 0.00005 -0.00018 0.00019 0.00006 -0.00006 0.00000 0.00000 -0.00026 0.00009 -0.00009 -0.00012 0.00016 0.00033 0.00014 -0.00003 -0.00026 -0.00014 -0.00015 0.00043 -0.00005 -0.00006 0.00020 0.00008 -0.00008 -0.00011 0.00001 0.00003 -0.00031 0.00002 0.00035 0.00004 -0.00065 0.00005 0.00027 0.00014 0.00001 -0.00014 -0.00012 -0.00030 -0.00024 -0.00008 -0.00037 0.00021 0.00038 0.00002 0.00041 -0.00010 -0.00001 0.00001 -0.00006 0.00031 -0.00014 -0.00010 -0.00021 0.00021 -0.00026 -0.00044 -0.00093 -0.00132 -0.00107 -0.00146 0.00016 0.00031 0.00005 0.00021 -0.00001 0.00009 -0.00026 -0.00016 0.00018 0.00028 0.00015 0.00013 0.00026 0.00024 0.00017 0.00015 0.00076 0.00034 0.00062 0.00021 0.00094 0.00053 -0.00112 -0.00116 -0.00115 -0.00016 -0.00027 0.00055 0.00057 0.00045 -0.00007 0.00010 -0.00035 -0.00018 -0.00032 -0.00014 -0.00038 -0.00036 -0.00029 -0.00145 -0.00185 -0.00001 0.00009 0.00005 0.00015 0.00026 0.00021 0.00205 0.00192 0.00183 -0.00023 -0.00056 -0.00070 -0.00041 -0.00005 -0.00028 -0.00016 -0.00020 -0.00043 -0.00031 0.00047 0.00041 0.00050 0.00091 0.00065 0.00097 0.00047 0.00032 0.00155 0.00165 -0.00011 -0.00027 -0.00038 -0.00021 -0.00037 -0.00048 -0.00191 -0.00172 -0.00154 0.00060 0.00073 -0.00015 -0.00047 -0.00009 -0.00014 -0.00046 -0.00008 -0.00081 -0.00087 -0.00099 0.00003 0.00010 -0.00026 0.00014 0.00020 -0.00015 0.00009 0.00015 -0.00021 -0.00004 0.00000 0.00017 -0.00027 -0.00023 -0.00006 -0.00028 -0.00023 -0.00007 0.00001 -0.00002 0.00037 0.00031 0.00028 0.00067 0.00009 0.00007 0.00046 0.00010 0.00012 0.00015 0.00017 0.00003 0.00005 0.00106 0.00073 -0.00009 -0.00002 -0.00001 0.00001 -0.00016 -0.00000 -0.00001 -0.00004 0.00005 0.00026 -0.00000 0.00001 0.00002 -0.00027 0.00000 -0.00015 -0.00023 0.00001 0.00001 0.00000 -0.00023 -0.00001 -0.00002 -0.00001 -0.00002 0.00009 -0.00025 0.00002 0.00002 0.00005 -0.00043 0.00000 -0.00001 -0.00001 -0.00000 0.00015 -0.00012 0.00004 -0.00000 -0.00017 0.00002 0.00001 -0.00005 -0.00000 0.00001 -0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00015 -0.00000 0.00010 0.00002 0.00011 0.00015 -0.00009 -0.00012 0.00021 -0.00006 -0.00004 0.00002 -0.00005 0.00017 -0.00006 -0.00006 -0.00008 -0.00002 0.00009 -0.00001 0.00007 0.00032 -0.00015 -0.00004 -0.00002 -0.00009 -0.00011 0.00008 0.00019 -0.00001 0.00003 -0.00007 -0.00011 -0.00001 0.00000 0.00020 -0.00004 0.00007 -0.00001 -0.00011 0.00014 -0.00008 0.00006 0.00003 0.00000 -0.00016 0.00009 -0.00007 0.00011 -0.00011 -0.00020 -0.00002 0.00010 0.00013 -0.00002 0.00003 0.00002 -0.00005 0.00000 0.00005 -0.00006 0.00017 0.00003 -0.00004 -0.00010 0.00002 -0.00003 0.00012 0.00004 -0.00013 0.00002 -0.00004 -0.00003 -0.00005 0.00022 0.00005 0.00007 -0.00020 0.00026 0.00005 -0.00026 -0.00002 -0.00007 0.00025 -0.00005 0.00014 -0.00015 0.00049 -0.00019 -0.00020 -0.00006 -0.00002 -0.00012 -0.00009 -0.00007 -0.00025 0.00018 0.00011 -0.00007 0.00016 0.00045 -0.00000 -0.00011 0.00026 -0.00018 0.00010 -0.00033 -0.00004 -0.00021 -0.00021 -0.00006 -0.00006 0.00007 0.00008 -0.00011 -0.00010 -0.00004 -0.00003 -0.00020 -0.00020 0.00004 0.00005 0.00002 0.00003 -0.00006 0.00011 -0.00011 0.00007 -0.00001 0.00016 0.00020 0.00011 -0.00009 -0.00015 -0.00008 0.00027 0.00031 0.00030 -0.00011 0.00004 -0.00017 -0.00002 -0.00012 0.00003 0.00004 0.00015 -0.00003 0.00003 -0.00011 -0.00009 -0.00019 0.00002 -0.00001 -0.00012 0.00010 0.00008 -0.00007 0.00001 0.00018 0.00036 -0.00014 -0.00029 -0.00010 -0.00008 -0.00011 0.00009 0.00012 0.00009 -0.00008 0.00003 -0.00003 0.00006 0.00000 0.00006 0.00006 0.00028 0.00020 0.00012 -0.00001 0.00009 0.00003 -0.00001 0.00010 0.00004 -0.00020 -0.00002 -0.00006 0.00006 -0.00008 0.00011 0.00008 0.00009 0.00014 0.00011 0.00012 -0.00003 0.00007 -0.00008 0.00003 0.00005 -0.00010 -0.00011 -0.00010 -0.00024 -0.00022 -0.00020 -0.00035 0.00003 0.00005 -0.00001 0.00005 0.00007 0.00001 0.00009 0.00011 0.00005 -0.00002 0.00018 -0.00005 0.00002 0.00022 -0.00001 0.00002 0.00022 -0.00002 -0.00004 -0.00008 -0.00014 -0.00017 -0.00023 -0.00026 -0.00003 0.00019 0.00056 -0.00004 0.00001 0.00004 -0.00015 0.00004 0.00004 0.00001 0.00047 0.00016 0.00007 0.00021 -0.00001 0.00041 0.00006 0.00034 0.00065 -0.00002 0.00002 0.00003 0.00029 0.00047 0.00000 0.00001 0.00008 0.00032 0.00026 0.00002 0.00001 0.00047 0.00074 0.00006 0.00004 0.00000 0.00001 0.00043 0.00020 0.00003 0.00000 0.00027 0.00032 0.00005 -0.00004 0.00043 0.00001 -0.00003 0.00122 0.00003 0.00005 0.00003 0.00041 -0.00003 0.00007 -0.00014 0.00017 0.00009 0.00012 0.00005 0.00026 -0.00001 -0.00047 -0.00002 -0.00010 0.00005 0.00019 -0.00012 -0.00004 0.00009 -0.00012 -0.00009 0.00037 -0.00007 -0.00012 -0.00002 -0.00004 -0.00042 -0.00017 -0.00004 0.00021 -0.00014 -0.00018 -0.00021 -0.00005 -0.00007 -0.00004 0.00010 -0.00038 -0.00017 -0.00004 -0.00023 0.00049 -0.00013 0.00027 -0.00021 0.00002 -0.00002 -0.00000 -0.00002 -0.00006 0.00009 -0.00015 -0.00008 0.00010 0.00013 -0.00028 0.00012 -0.00008 -0.00017 0.00016 0.00038 0.00008 0.00015 -0.00023 -0.00018 -0.00025 0.00045 -0.00008 0.00006 0.00024 -0.00005 -0.00005 -0.00015 -0.00001 -0.00002 -0.00009 0.00007 0.00042 -0.00015 -0.00039 0.00010 0.00001 0.00012 -0.00006 0.00011 -0.00016 -0.00016 -0.00039 0.00041 -0.00056 0.00001 0.00032 -0.00000 0.00028 -0.00019 -0.00008 -0.00023 0.00012 0.00042 -0.00021 0.00006 0.00023 0.00020 -0.00037 -0.00018 -0.00110 -0.00121 -0.00140 -0.00151 -0.00005 0.00010 -0.00001 0.00015 0.00006 0.00017 -0.00037 -0.00025 0.00014 0.00025 -0.00006 -0.00007 0.00030 0.00029 0.00020 0.00018 0.00069 0.00045 0.00052 0.00028 0.00093 0.00069 -0.00092 -0.00105 -0.00124 -0.00030 -0.00035 0.00082 0.00088 0.00076 -0.00019 0.00014 -0.00053 -0.00020 -0.00044 -0.00011 -0.00034 -0.00021 -0.00031 -0.00142 -0.00197 -0.00010 -0.00010 0.00008 0.00014 0.00014 0.00031 0.00213 0.00185 0.00184 -0.00005 -0.00021 -0.00084 -0.00071 -0.00015 -0.00036 -0.00027 -0.00011 -0.00031 -0.00023 0.00039 0.00045 0.00047 0.00097 0.00065 0.00103 0.00053 0.00060 0.00174 0.00177 -0.00013 -0.00018 -0.00035 -0.00022 -0.00027 -0.00045 -0.00211 -0.00175 -0.00160 0.00066 0.00065 -0.00004 -0.00039 -0.00000 0.00000 -0.00035 0.00004 -0.00084 -0.00080 -0.00107 0.00006 0.00014 -0.00036 0.00003 0.00011 -0.00040 -0.00013 -0.00005 -0.00056 -0.00002 0.00005 0.00016 -0.00023 -0.00016 -0.00005 -0.00019 -0.00012 -0.00001 -0.00001 0.00016 0.00032 0.00033 0.00050 0.00066 0.00011 0.00029 0.00044 0.00006 0.00004 0.00001 -0.00001 -0.00020 -0.00021 0.00103 0.00091 3.35234 1.89819 1.81858 1.87010 3.21167 1.81862 1.81799 1.89111 3.47050 3.61668 1.83845 3.12804 1.85436 3.38352 1.81776 3.55241 3.58798 1.85837 1.84052 1.84218 3.20265 3.56671 1.84239 1.84289 3.12984 3.57071 3.55724 1.83894 1.84324 3.26476 3.53798 1.81757 1.88573 1.84748 1.84236 3.10472 3.55208 1.87641 1.86278 3.16228 3.37352 1.81703 1.89008 3.42692 1.84874 1.87062 3.37674 1.88140 1.81741 1.84110 3.07004 1.85574 1.82313 2.00363 1.86877 1.86599 2.00360 2.17888 1.95761 1.62664 1.79682 1.89234 1.82461 1.81379 2.86235 1.85753 2.03850 1.78002 2.07883 2.20224 1.48333 1.97097 2.14030 1.83704 1.84097 1.86823 1.81653 2.86249 1.81996 1.98251 2.00249 2.81553 2.84585 1.82908 1.92489 1.80863 2.86654 2.86286 1.49304 2.14956 1.90143 2.14017 1.89432 1.85577 1.84763 2.01691 1.83447 2.78282 2.13224 1.82742 1.87068 1.83175 1.91254 1.87324 2.17462 1.79712 1.59169 1.87674 2.19926 1.75167 1.89947 1.81452 1.74126 1.86370 1.91001 2.21192 1.70111 1.69224 2.18431 1.73147 2.17754 1.87416 1.87036 1.82717 1.87067 2.76750 3.19594 3.03873 3.19437 2.98064 3.10088 3.06073 3.11957 3.14933 3.04919 2.93248 3.12342 3.06422 3.04673 3.20388 3.26787 3.00207 2.99081 2.97308 3.14161 3.14333 2.96856 3.11469 2.96028 2.95517 3.33567 2.94941 3.02094 3.34373 -1.51558 0.70224 2.75773 -1.30763 2.54952 0.62171 -1.57358 2.78179 -1.73362 2.64460 2.28296 0.37799 0.48502 -1.41995 -1.83822 2.45419 0.30228 -1.68850 2.01613 0.02536 1.65988 -2.42552 -2.18931 0.00848 -0.64176 1.55603 2.27786 0.30217 -1.68074 -1.55649 0.42657 2.58633 0.51470 -1.47140 2.24659 0.37943 -1.71104 2.70499 0.51723 -1.34993 -1.21394 2.95921 0.81696 -1.39593 0.56788 -1.10372 0.94084 2.90116 -3.02419 -0.97963 0.98069 0.87264 3.08074 -1.01376 -0.81090 1.38135 0.59257 -1.58699 -0.27373 -1.86103 2.08305 1.80595 0.21865 -2.12046 1.00912 -0.74118 -2.78324 -2.88256 -0.74808 1.01331 -1.40832 0.52802 1.25903 -0.75967 -0.93002 -2.89389 1.00586 0.98974 -0.97414 2.92562 -0.70005 -2.91628 1.19365 -1.55156 0.59122 2.15301 -1.79943 0.54697 0.16786 2.49860 -1.43818 -0.86683 0.84950 2.92193 -2.02693 2.27816 -0.02329 1.99439 0.01630 -2.28515 -0.03392 -2.01202 1.96972 2.80977 1.10496 -1.19137 -1.07703 -2.78184 1.20502 0.87742 -0.82739 -3.12371 -0.93428 0.98063 -2.74215 2.93766 -1.43061 1.12979 0.86331 2.77822 -0.94456 -1.03043 0.89671 0.93128 2.85842 -3.00845 -1.08132 -0.75097 1.23198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.001776 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.982175e-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 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.7737 1.0045 0.9623 0.9896 1.6996 0.9624 0.962 1.0007 1.8363 1.9138 0.9728 1.6552 0.9813 1.7903 0.9619 1.8797 1.8983 0.9834 0.974 0.9748 1.6946 1.8872 0.975 0.9752 1.6562 1.8894 1.8823 0.9731 0.9754 1.7274 1.8718 0.9618 0.9979 0.9776 0.9749 1.6427 1.8796 0.9929 0.9857 1.6733 1.785 0.9615 1.0002 1.8132 0.9783 0.9899 1.7863 0.9956 0.9617 0.9742 1.6244 0.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 13 13 43 5 5 5 8 8 27 7 7 8 6 2 2 2 11 11 15 2 2 3 15 15 16 14 18 18 19 17 17 21 21 22 10 20 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 4 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 43 45 45 8 27 42 27 42 42 8 9 9 29 11 15 21 15 21 21 3 13 13 16 30 30 23 19 25 25 38 32 22 37 37 20 23 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 41 104.4538 114.8074 107.0625 106.9078 114.7906 124.838 112.1479 93.1998 102.9769 108.4242 104.5484 103.9199 163.9899 106.4353 116.7999 101.9826 119.1156 126.1841 84.9676 112.932 122.6367 105.2557 105.4819 107.0658 104.0887 164.011 104.264 113.5971 114.7442 161.3298 163.0581 104.8023 110.2905 103.6209 164.2623 164.0398 85.5474 123.1737 108.9155 122.6298 108.5211 106.34 105.8605 115.5611 105.1075 159.4447 122.1721 104.6984 107.1906 104.9561 109.5748 107.3214 124.6128 102.9602 91.2013 107.5391 125.999 100.3416 108.8271 103.9557 99.7805 106.7926 109.4502 126.7081 97.4711 96.955 125.1378 99.2086 124.7667 107.3898 107.1645 104.6901 107.1867 158.5621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 10 4 1 10 17 4 14 29 26 32 20 29 1 35 10 4 1 10 17 4 14 29 26 32 20 29 1 2 8 13 15 25 27 30 31 34 36 37 39 43 44 2 8 13 15 25 27 30 31 34 36 37 39 43 12 6 12 14 23 26 29 35 32 35 35 38 41 41 12 6 12 14 23 26 29 35 32 35 35 38 41 9 17 14 4 1 10 2 1 1 4 2 4 2 3 9 17 14 4 1 10 2 1 1 4 2 4 2 -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 -2 183.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.1155 183.0462 170.7719 177.6671 175.3597 178.7416 180.4371 174.7148 168.0278 178.9808 175.5435 174.5969 183.5681 187.2168 172.0061 171.3442 170.3559 180.0054 180.113 170.0789 178.4342 169.6238 169.3152 191.1064 168.9768 173.1082 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 43 43 45 45 13 13 45 45 5 5 27 27 42 42 5 5 8 8 42 42 11 11 15 15 21 21 5 8 27 7 8 6 6 6 2 2 11 11 21 21 2 11 15 15 30 15 15 15 16 16 16 14 14 14 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 22 37 21 37 21 21 21 22 22 22 20 20 20 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 43 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 6 6 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 12 12 12 12 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 12 12 42 42 42 9 9 29 29 29 14 14 14 14 14 14 21 21 21 16 16 29 29 29 29 29 29 23 23 23 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 21 21 22 22 35 35 35 35 35 35 23 23 23 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 42 2 3 2 3 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 3 13 41 41 41 29 29 30 31 39 16 30 16 30 16 30 20 20 20 23 23 9 31 39 9 31 39 22 24 25 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 10 10 23 23 31 36 44 31 36 44 16 24 25 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 43 4 -86.7733 40.305 158.0863 -74.8354 146.0795 35.6154 -90.1592 159.3766 -99.3324 151.5147 130.8249 21.6719 27.7813 -81.3716 -105.319 140.6189 17.3018 -96.7603 115.5047 1.4425 95.0643 -138.9981 -125.4678 0.4697 -36.8235 89.1141 130.5644 17.373 -96.2281 -89.1627 24.4604 148.1393 29.4395 -84.3483 128.7309 21.7319 -98.0053 154.9957 29.66 -77.339 -69.534 169.5622 46.8262 -79.8997 32.6497 -63.2327 53.9115 166.2198 -173.281 -56.1368 56.1715 49.8768 176.4072 -58.1897 -46.4584 79.1572 34.0 -90.8871 -15.6749 -106.6089 119.3652 103.4796 12.5456 -121.4804 57.7955 -42.4924 -159.4951 -165.2141 -42.8992 57.9997 -80.7213 30.219 72.0369 -43.6272 -53.2789 -165.7975 57.6519 56.7203 -55.7983 167.651 -39.9888 -166.9902 68.4825 -88.9356 33.837 123.3609 -103.0773 31.339 9.6176 143.1794 -82.4043 -49.618 48.7182 167.4758 -116.1381 130.5208 -1.3139 114.2688 0.9276 -130.907 -1.936 -115.2771 112.8883 160.9891 63.3068 -68.2693 -61.6962 -159.3785 69.0454 50.2836 -47.3987 -178.9748 -53.5294 56.1769 -157.132 168.2968 -81.997 64.6942 49.4579 159.1641 -54.1447 -59.0424 51.3749 53.3583 163.7756 -172.3602 -61.9428 -43.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0495287854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8425,-2.5895,.1292;-3.5548,1.3231,.1056;-4.0879,-.2563,-1.4144;1.0824,-3.5608,.1348;1.3204,-4.4733,.3252;-.5949,-2.5539,1.9173;-1.4822,-2.6089,1.5221;.4853,-3.2548,.8773;-.3692,-1.5995,1.8842;-3.2348,2.2381,.305;-4.0189,2.7719,.4648;-4.0669,-.1978,-.4541;-3.6572,-1.0394,-.1525;-.8992,2.387,1.908;-1.7721,2.388,1.476;-.3426,2.9806,1.3712;2.9289,2.1778,-.1566;3.0472,1.5865,.6094;2.9326,1.5783,-.9258;-1.1591,2.4727,-1.6298;-1.9514,2.5143,-1.0662;-.501,3.0316,-1.1761;.7661,3.7042,.0264;1.0527,4.6223,.0181;1.5937,3.1511,-.0429;3.2139,-1.7684,-.2525;2.507,-2.4303,-.1184;3.2425,-1.2395,.566;.2228,.0122,1.3774;-.2237,.8526,1.6608;.1535,.0063,.3941;2.6927,.0844,-2.0455;3.1337,-.0411,-2.8907;2.9483,-.6816,-1.4554;.0063,.041,-1.3845;.9003,.1207,-1.7737;-.4628,.8931,-1.5686;2.8439,.1276,1.7927;1.8498,.0848,1.7617;3.1029,.126,2.7189;-.9007,-2.5476,-1.6325;-.1481,-3.0128,-1.2246;-2.1431,-2.6395,-.59;-.6217,-1.6067,-1.6692;-3.4043,-3.3646,.0312; 0.2919377 0.2823161 0.1913276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.65D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 -5.03566136e-01 -1.10249972e-01 -2.16144745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.001468441 -0.000231164 -0.003069428 0.000362378 0.001558014 -0.000335074 0.000671352 0.000178429 0.003865767 -0.002029802 -0.000920720 0.003202436 0.003408975 -0.000734274 -0.000706937 0.000996918 -0.000921154 -0.001095934 -0.000373799 0.003237042 0.001057996 0.000907615 0.000556163 -0.001247450 -0.002130893 -0.000024171 -0.000632440 -0.000345514 -0.003993546 -0.000288603 -0.002161962 0.002794564 -0.000413202 -0.001950799 0.000476626 -0.001699485 0.002201574 -0.000238002 -0.000736667 0.000490258 0.000174547 -0.002292777 -0.000820409 0.002629483 0.001588422 -0.002018515 -0.001668568 0.001594792 -0.001414951 -0.000146258 0.000038179 0.002083383 -0.000625236 -0.002231623 0.002226014 -0.000543055 0.002321602 0.000978847 0.000378221 0.002139122 -0.001273890 0.002423555 -0.001567489 -0.001955224 -0.001428434 -0.001556268 0.001252435 0.003440806 -0.000048794 -0.003342778 -0.001154601 -0.000072024 -0.000731490 -0.001226536 -0.000085569 0.000028817 -0.001027996 0.001137483 0.002039583 0.001577903 -0.000628157 -0.001167600 -0.000212585 -0.002875937 0.001357621 0.000600672 -0.000554395 0.000583679 -0.000274352 -0.000050995 -0.000338786 0.000552872 0.001077701 -0.002669990 0.001010465 -0.001001790 0.000447519 -0.001691697 0.002848015 0.000888404 -0.000933589 0.000746269 0.001164793 0.001003241 -0.000569110 -0.000434752 -0.001333700 0.001217139 0.000305039 -0.000682554 0.000635693 -0.000032627 -0.003070624 0.002977593 0.000100621 0.001729611 -0.001186118 0.000172874 -0.000725643 -0.003337223 0.000460394 0.000921022 0.001151245 0.001513458 -0.002643271 -0.000960872 0.001090503 0.000085969 0.000920426 -0.001499500 -0.001230954 0.000491747 0.002428668 0.002353479 0.000232734 0.003993546 0.001582903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.17405230999 -1147.17405574791 -0.000003437923 -1147.17405569884 0.000000049066 -1147.17405582420 -0.000000125359 -1147.17405582543 -0.000000001228 -1147.17405582559 -0.000000000160 -1147.17405582563 -0.000000000041 -1147.17405583 7 1.143480239328e+03 -5.617779440128e+03 1.875198519594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21126.500S Thu Jul 18 08:57:21 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.775613 0.438874 0.249077 -0.767735 0.295670 -0.655926 0.337266 0.423776 0.357475 -0.776511 0.297132 -0.639857 0.409367 -0.671725 0.364962 0.344166 -0.622638 0.342614 0.331124 -0.629923 0.335338 0.336210 -0.775057 0.303733 0.420804 -0.645398 0.375181 0.336438 -0.888068 0.488583 0.401175 -0.777306 0.305941 0.402565 -0.865748 0.425402 0.446985 -0.780455 0.436697 0.302434 -0.611876 0.314348 0.430148 0.341694 0.288656 -0.00000 -19.14264 -19.14131 -19.13848 -19.13805 -19.13774 -19.13751 -19.13493 -19.12031 -19.12005 -19.11698 -19.11623 -19.11582 -19.11321 -19.11213 -19.11160 -1.03982 -1.03529 -1.03326 -1.02759 -1.02719 -1.02557 -1.02034 -1.01601 -1.01031 -1.00455 -1.00292 -0.99814 -0.99751 -0.99379 -0.99002 -0.55850 -0.55803 -0.55631 -0.55552 -0.55211 -0.54895 -0.54774 -0.53595 -0.53424 -0.52972 -0.52941 -0.52774 -0.52562 -0.52293 -0.52227 -0.45408 -0.44547 -0.44363 -0.43669 -0.43070 -0.42115 -0.40840 -0.40160 -0.39693 -0.39468 -0.39344 -0.37981 -0.37724 -0.37380 -0.35718 -0.34066 -0.33864 -0.33734 -0.33658 -0.33409 -0.33342 -0.33272 -0.32770 -0.32238 -0.31674 -0.31629 -0.31561 -0.31291 -0.31067 -0.30629 -0.01203 0.00801 0.01446 0.02929 0.03445 0.03468 0.05003 0.06651 0.07541 0.08499 0.08988 0.09265 0.09671 0.10427 0.10913 0.11264 0.11509 0.12427 0.12957 0.13449 0.14090 0.14374 0.14753 0.15313 0.15723 0.15995 0.16308 0.17295 0.17551 0.17730 0.18066 0.18744 0.19116 0.19597 0.19975 0.20216 0.20499 0.21081 0.21404 0.21706 0.22017 0.22205 0.23168 0.23517 0.23820 0.23915 0.24178 0.24653 0.24961 0.25302 0.25621 0.25863 0.26312 0.26632 0.27215 0.27278 0.27355 0.27445 0.28158 0.28208 0.28505 0.28700 0.29035 0.29408 0.30058 0.30164 0.30534 0.30607 0.31146 0.31496 0.32248 0.32846 0.34226 0.35606 0.36427 0.36754 0.37824 0.39274 0.41560 0.43006 0.43736 0.44426 0.44669 0.45225 0.46751 0.49058 0.49651 0.49853 0.50839 0.51369 0.51736 0.52598 0.53622 0.53755 0.54363 0.55049 0.55426 0.56072 0.56886 0.57891 0.58790 0.59017 0.59502 0.60146 0.60927 0.61409 0.61696 0.62650 0.63023 0.63177 0.65359 0.65737 0.66464 0.66963 0.67242 0.67704 0.68092 0.70873 0.70974 0.76186 0.92409 0.93692 0.94618 0.95523 0.96450 0.96574 0.97489 0.97849 0.99305 1.00117 1.00375 1.00607 1.01438 1.01782 1.02386 1.02865 1.03152 1.04156 1.04475 1.04680 1.05414 1.05749 1.06574 1.06818 1.07089 1.07387 1.08252 1.08412 1.08715 1.09010 1.09536 1.09632 1.10194 1.11096 1.11668 1.12163 1.12562 1.12778 1.13617 1.14655 1.15735 1.16319 1.17290 1.19547 1.22590 1.23892 1.24891 1.25910 1.27146 1.27606 1.28234 1.29108 1.29867 1.30214 1.30479 1.30739 1.31653 1.32421 1.33059 1.33882 1.34449 1.34778 1.35511 1.36031 1.37139 1.37600 1.38648 1.40003 1.40823 1.41776 1.42481 1.43153 1.43420 1.44976 1.46174 1.46333 1.46764 1.47701 1.48322 1.49244 1.50640 1.52237 1.52464 1.53005 1.53523 1.54957 1.55649 1.56069 1.57094 1.57669 1.58280 1.59372 1.60386 1.61585 1.62966 1.63758 1.64493 1.65475 1.67086 1.67564 1.69498 1.70370 1.71610 1.72683 1.72925 1.74310 1.74795 1.75212 1.75615 1.76994 1.77421 1.78694 1.79727 1.80833 1.81334 1.82376 1.83163 1.85766 1.86123 1.90064 2.00872 2.02318 2.02468 2.02953 2.04256 2.04429 2.04892 2.16456 2.18871 2.22572 2.23684 2.24138 2.24862 2.26782 2.27999 2.30029 2.30635 2.31253 2.32490 2.33167 2.34642 2.34776 2.37058 2.38169 2.39280 2.40922 2.41668 2.43603 2.46777 2.47463 2.48472 2.50937 2.51941 2.52175 2.52923 2.53749 2.55364 2.61773 2.64994 2.65097 2.66559 2.68091 2.69983 2.70793 2.71422 2.71939 2.72723 2.73688 2.74062 2.75934 2.77050 2.79778 2.81325 2.81835 2.82974 2.84326 2.85774 2.88926 2.93328 2.93746 3.05574 3.07026 3.07359 3.07935 3.08388 3.09134 3.10377 3.10845 3.11206 3.11450 3.12112 3.12196 3.12588 3.12960 3.13433 3.14208 3.14275 3.14590 3.15057 3.16237 3.16710 3.17254 3.18093 3.18319 3.19576 3.19840 3.20338 3.21574 3.22192 3.23301 3.28789 3.29778 3.30135 3.30496 3.31025 3.31371 3.31780 3.32199 3.32449 3.33751 3.34621 3.36114 3.36467 3.37417 3.38194 3.66657 3.67163 3.68979 3.69220 3.70103 3.71293 3.72312 3.73037 3.74057 3.74929 3.75303 3.76846 3.78001 3.79184 3.79434 3.88531 3.90079 3.90492 3.90843 3.91159 3.91426 3.92924 3.93064 3.93787 3.94327 3.95116 3.95261 3.95809 3.97755 4.00229 4.98528 5.00040 5.00242 5.01025 5.01091 5.01682 5.02546 5.03066 5.03817 5.04201 5.06133 5.06628 5.07191 5.12990 5.18872 5.37351 5.38273 5.39042 5.40128 5.40715 5.41801 5.43651 5.44727 5.45390 5.46137 5.47675 5.51542 5.52005 5.53690 5.55027 5.64947 5.65700 5.66051 5.66403 5.66931 5.67296 5.67321 5.67792 5.68790 5.69744 5.71517 5.73718 5.75313 5.75917 5.77591 49.87440 49.87800 49.88230 49.89951 49.90829 49.91369 49.92412 49.92754 49.93602 49.94540 49.94729 49.95616 49.96180 49.97512 49.99400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.758475 0.432060 0.252272 -0.751413 0.296731 -0.648699 0.334087 0.406037 0.349673 -0.757756 0.298685 -0.652996 0.411631 -0.682783 0.364174 0.343403 -0.634089 0.344174 0.342294 -0.641470 0.335858 0.334786 -0.752793 0.304344 0.403296 -0.644860 0.368690 0.335743 -0.847767 0.477809 0.393164 -0.759022 0.309095 0.388881 -0.838524 0.405917 0.435963 -0.760005 0.405727 0.305055 -0.621713 0.319720 0.418062 0.347913 0.287123 -0.00000 -4.85664888e-01 -2.06022550e-01 -2.23149342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2344 -0.5237 -0.5672 1.4559 -91.0441 -82.7564 -104.7897 0.0966 3.5407 0.8980 1.8193 10.1070 -11.9263 0.0966 3.5407 0.8980 -83.1334 -12.1805 -14.3286 -29.6978 3.3770 -8.6107 54.2163 -0.3795 10.3277 -7.8082 -3107.6877 -2180.2039 -1063.8573 -52.2688 57.4160 26.1851 -15.5867 5.5436 9.4622 -853.2686 -517.0644 -839.2628 30.8686 -7.9852 8.6666 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.1740558 2.926E-9 2.433E-5 7.4778084,0.6915854,-8.1693937,0.5183549,0.3594362,3.72472 C01 [X(H30O15)] 0.171741 0.4723152 0.2748357 0.000011817 -0.000021540 0.000015151 0.000044468 0.000013829 -0.000022815 0.000032560 0.000006950 0.000011280 -0.000009088 0.000003526 -0.000057091 0.000019747 -0.000010945 0.000014038 0.000020940 -0.000045555 -0.000011647 -0.000012585 0.000024676 0.000012144 0.000011907 0.000011584 0.000019162 -0.000018620 0.000024190 0.000008559 -0.000015378 -0.000048319 -0.000010225 -0.000008627 0.000028225 0.000007873 -0.000062744 -0.000002652 0.000007631 -0.000003887 0.000000258 0.000001146 -0.000006486 -0.000006029 -0.000052399 0.000019615 0.000011926 0.000009268 -0.000007545 0.000012623 0.000031108 0.000068003 -0.000007663 -0.000011309 -0.000044555 -0.000002858 -0.000024976 -0.000037559 0.000008034 0.000054368 0.000021276 -0.000041088 0.000015172 -0.000006618 0.000030252 0.000020873 -0.000044505 0.000027058 -0.000038857 0.000061718 0.000007564 0.000008274 -0.000023718 -0.000009117 -0.000003932 -0.000018479 -0.000032496 0.000005922 0.000005608 -0.000004011 -0.000029535 -0.000003542 -0.000004436 0.000028858 0.000005247 -0.000010615 -0.000012068 0.000012978 -0.000032068 -0.000017069 -0.000038415 0.000018816 0.000018477 0.000003252 0.000019001 -0.000000744 0.000004324 0.000028204 -0.000058857 0.000012356 -0.000021636 0.000011044 -0.000012006 -0.000013724 0.000051130 -0.000034392 0.000036032 -0.000024940 -0.000012954 -0.000002942 0.000011520 0.000017541 -0.000024614 0.000030205 -0.000010868 -0.000035531 0.000025696 0.000035350 0.000036334 -0.000008003 0.000004882 0.000009884 -0.000027185 -0.000000466 0.000029774 0.000004371 -0.000016596 -0.000006920 0.000000271 0.000013790 0.000000741 -0.000004590 0.000029721 -0.000013453 0.000007150 -0.000007467 0.000008732 -0.000014450 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3724,3.0215,.1722;-1.5818,3.432,.2827;-.0305,3.9119,1.8487;3.6321,-.7953,-.2678;4.5576,-.942,-.4852;2.485,.9873,-1.8524;2.4782,1.8275,-1.3621;3.2749,-.1449,-.9393;1.5504,.6884,-1.8424;-2.4726,3.0682,.0513;-3.0647,3.8229,-.02;-.0973,3.992,.8921;.7692,3.682,.5453;-2.4645,.9179,-1.7989;-2.5257,1.7356,-1.2734;-3.0095,.2629,-1.3254;-1.9504,-3.087,-.1689;-1.36,-3.076,-.9447;-1.3443,-3.1302,.5938;-2.5324,.7811,1.7461;-2.6385,1.625,1.2733;-3.0456,.1367,1.224;-3.6349,-1.0376,-.1093;-4.5291,-1.3913,-.1307;-3.0213,-1.8241,-.1328;2.0068,-3.0846,-.1136;2.613,-2.3197,-.1705;1.473,-3.0627,-.9292;-.0076,-.0746,-1.4003;-.8817,.3361,-1.6309;.0033,-.1133,-.4154;.1392,-2.9034,1.7299;.3059,-3.4238,2.521;.9159,-3.0347,1.1136;-.0237,-.165,1.3686;-.0328,-1.0998,1.6573;-.9062,.2159,1.6052;.0674,-2.6356,-2.1016;.0367,-1.6504,-1.9613;.0786,-2.7905,-3.0507;2.493,.9006,1.7094;3.0084,.2342,1.2201;2.4817,2.2531,.81;1.5759,.5496,1.7172;3.1047,3.6256,.3299; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF2 gas EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3724,3.0215,.1722;-1.5818,3.432,.2827;-.0305,3.9119,1.8487;3.6321,-.7953,-.2678;4.5576,-.942,-.4852;2.485,.9873,-1.8524;2.4782,1.8275,-1.3621;3.2749,-.1449,-.9393;1.5504,.6884,-1.8424;-2.4726,3.0682,.0513;-3.0647,3.8229,-.02;-.0973,3.992,.8921;.7692,3.682,.5453;-2.4645,.9179,-1.7989;-2.5257,1.7356,-1.2734;-3.0095,.2629,-1.3254;-1.9504,-3.087,-.1689;-1.36,-3.076,-.9447;-1.3443,-3.1302,.5938;-2.5324,.7811,1.7461;-2.6385,1.625,1.2733;-3.0456,.1367,1.224;-3.6349,-1.0376,-.1093;-4.5291,-1.3913,-.1307;-3.0213,-1.8241,-.1328;2.0068,-3.0846,-.1136;2.613,-2.3197,-.1705;1.473,-3.0627,-.9292;-.0076,-.0746,-1.4003;-.8817,.3361,-1.6309;.0033,-.1133,-.4154;.1392,-2.9034,1.7299;.3059,-3.4238,2.521;.9159,-3.0347,1.1136;-.0237,-.1651,1.3686;-.0328,-1.0998,1.6573;-.9062,.2159,1.6052;.0674,-2.6356,-2.1016;.0367,-1.6504,-1.9613;.0786,-2.7905,-3.0507;2.493,.9006,1.7094;3.0084,.2342,1.2201;2.4817,2.2531,.81;1.5758,.5496,1.7172;3.1047,3.6256,.3299; Optimization 15-agua/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF2/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 R52 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 13 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.7737 1.0045 0.9623 0.9896 1.6996 0.9624 0.962 1.0007 1.8363 1.9138 0.9728 1.6552 0.9813 1.7903 0.9619 1.8797 1.8983 0.9834 0.974 0.9748 1.6946 1.8872 0.975 0.9752 1.6562 1.8894 1.8823 0.9731 0.9754 1.7274 1.8718 0.9618 0.9979 0.9776 0.9749 1.6427 1.8796 0.9929 0.9857 1.6733 1.785 0.9615 1.0002 1.8132 0.9783 0.9899 1.7863 0.9956 0.9617 0.9742 1.6244 0.982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A69 A70 A71 A72 A73 A74 13 13 43 5 5 5 8 8 27 7 7 8 6 2 2 2 11 11 15 2 2 3 15 15 16 14 18 18 19 17 17 21 21 22 10 20 16 16 16 22 22 24 27 27 28 26 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 4 1 1 1 4 4 4 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 14 14 14 16 17 17 17 18 19 20 20 20 21 22 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 43 45 45 8 27 42 27 42 42 8 9 9 29 11 15 21 15 21 21 3 13 13 16 30 30 23 19 25 25 38 32 22 37 37 20 23 22 24 25 24 25 25 28 34 34 38 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 41 104.4538 114.8074 107.0625 106.9078 114.7906 124.838 112.1479 93.1998 102.9769 108.4242 104.5484 103.9199 163.9899 106.4353 116.7999 101.9826 119.1156 126.1841 84.9676 112.932 122.6367 105.2557 105.4819 107.0658 104.0887 164.011 104.264 113.5971 114.7442 161.3298 163.0581 104.8023 110.2905 103.6209 164.2623 164.0398 85.5474 123.1737 108.9155 122.6298 108.5211 106.34 105.8605 115.5611 105.1075 159.4447 122.1721 104.6984 107.1906 104.9561 109.5748 107.3214 124.6128 102.9602 91.2013 107.5391 125.999 100.3416 108.8271 103.9557 99.7805 106.7926 109.4502 126.7081 97.4711 96.955 125.1378 99.2086 124.7667 107.3898 107.1645 104.6901 107.1867 158.5621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 10 4 1 10 17 4 14 29 26 32 20 29 1 35 10 4 1 10 17 4 14 29 26 32 20 29 1 35 2 8 13 15 25 27 30 31 34 36 37 39 43 44 2 8 13 15 25 27 30 31 34 36 37 39 43 44 12 6 12 14 23 26 29 35 32 35 35 38 41 41 12 6 12 14 23 26 29 35 32 35 35 38 41 41 9 17 14 4 1 10 2 1 1 4 2 4 2 3 9 17 14 4 1 10 2 1 1 4 2 4 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1155 183.0462 170.7719 177.6671 175.3597 178.7416 180.4371 174.7148 168.0278 178.9808 175.5435 174.5969 183.5681 187.2168 172.0061 171.3442 170.3559 180.0054 180.113 170.0789 178.4342 169.6238 169.3152 191.1064 168.9768 173.1082 191.5921 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 43 43 45 45 13 13 45 45 5 5 27 27 42 42 5 5 8 8 42 42 11 11 15 15 21 21 5 8 27 7 8 6 6 6 2 2 11 11 21 21 2 11 15 15 30 15 15 15 16 16 16 14 14 14 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 22 37 21 37 21 21 21 22 22 22 20 20 20 27 34 27 27 27 28 28 28 26 26 26 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 43 44 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 6 6 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 41 12 12 12 12 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 12 12 42 42 42 9 9 29 29 29 14 14 14 14 14 14 21 21 21 16 16 29 29 29 29 29 29 23 23 23 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 21 21 22 22 35 35 35 35 35 35 23 23 23 28 28 32 32 32 32 32 32 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 42 42 2 3 2 3 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 3 13 41 41 41 29 29 30 31 39 16 30 16 30 16 30 20 20 20 23 23 9 31 39 9 31 39 22 24 25 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 10 10 23 23 31 36 44 31 36 44 16 24 25 38 38 19 33 36 19 33 36 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 43 4 4 -86.7733 40.305 158.0863 -74.8354 146.0795 35.6154 -90.1592 159.3766 -99.3324 151.5147 130.8249 21.6719 27.7813 -81.3716 -105.319 140.6189 17.3018 -96.7603 115.5047 1.4425 95.0643 -138.9981 -125.4678 0.4697 -36.8235 89.1141 130.5644 17.373 -96.2281 -89.1627 24.4604 148.1393 29.4395 -84.3483 128.7309 21.7319 -98.0053 154.9957 29.66 -77.339 -69.534 169.5622 46.8262 -79.8997 32.6497 -63.2327 53.9115 166.2198 -173.281 -56.1368 56.1715 49.8768 176.4072 -58.1897 -46.4584 79.1572 34.0 -90.8871 -15.6749 -106.6089 119.3652 103.4796 12.5456 -121.4804 57.7955 -42.4924 -159.4951 -165.2141 -42.8992 57.9997 -80.7213 30.219 72.0369 -43.6272 -53.2789 -165.7975 57.6519 56.7203 -55.7983 167.651 -39.9888 -166.9902 68.4825 -88.9356 33.837 123.3609 -103.0773 31.339 9.6176 143.1794 -82.4043 -49.618 48.7182 167.4758 -116.1381 130.5208 -1.3139 114.2688 0.9276 -130.907 -1.936 -115.2771 112.8883 160.9891 63.3068 -68.2693 -61.6962 -159.3785 69.0454 50.2836 -47.3987 -178.9748 -53.5294 56.1769 -157.132 168.2968 -81.997 64.6942 49.4579 159.1641 -54.1447 -59.0424 51.3749 53.3583 163.7756 -172.3602 -61.9428 -43.086 70.535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00036 0.00037 0.00039 0.00041 0.00057 0.00058 0.00061 0.00085 0.00153 0.00189 0.00193 0.00227 0.00232 0.00248 0.00267 0.00307 0.00330 0.00360 0.00380 0.00443 0.00469 0.00484 0.00509 0.00521 0.00563 0.00592 0.00619 0.00634 0.00674 0.00691 0.00726 0.00753 0.00775 0.00806 0.00833 0.00883 0.00902 0.00925 0.00997 0.01020 0.01060 0.01087 0.01123 0.01128 0.01165 0.01182 0.01218 0.01236 0.01252 0.01321 0.01323 0.01353 0.01365 0.01426 0.01447 0.01470 0.01485 0.01593 0.01629 0.01686 0.01744 0.01772 0.01875 0.01892 0.01954 0.02022 0.02079 0.02119 0.02169 0.02286 0.02319 0.02382 0.02423 0.02487 0.02539 0.02555 0.02612 0.02691 0.02758 0.02797 0.02904 0.03152 0.03609 0.03763 0.04018 0.04044 0.04431 0.04649 0.04838 0.05210 0.05372 0.05581 0.05743 0.05999 0.06567 0.07084 0.07899 0.12465 0.32176 0.33678 0.35315 0.37076 0.37354 0.39194 0.39627 0.40192 0.41258 0.42105 0.42770 0.43377 0.43911 0.44336 0.45450 0.45854 0.46073 0.46846 0.47389 0.47632 0.47701 0.48452 0.48833 0.53825 0.53865 0.53973 0.54071 0.54084 0.54112 0.54186 Angle between quadratic step and forces= 75.53 degrees. 1 2 3 0.00113011 0.00000343 0.00000000 0.00000986 0.00000162 0.00000162 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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.35178 1.89823 1.81856 1.87006 3.21183 1.81859 1.81795 1.89110 3.47003 3.61652 1.83838 3.12782 1.85437 3.38310 1.81770 3.55207 3.58733 1.85838 1.84050 1.84215 3.20236 3.56625 1.84239 1.84288 3.12976 3.57039 3.55699 1.83892 1.84323 3.26428 3.53724 1.81752 1.88569 1.84748 1.84236 3.10429 3.55187 1.87638 1.86277 3.16200 3.37320 1.81698 1.89011 3.42650 1.84872 1.87065 3.37552 1.88137 1.81736 1.84107 3.06963 1.85578 1.82306 2.00377 1.86859 1.86589 2.00347 2.17883 1.95735 1.62664 1.79729 1.89236 1.82471 1.81374 2.86216 1.85765 2.03854 1.77993 2.07896 2.20233 1.48296 1.97104 2.14042 1.83706 1.84101 1.86865 1.81669 2.86253 1.81975 1.98264 2.00266 2.81574 2.84590 1.82914 1.92493 1.80853 2.86692 2.86303 1.49308 2.14979 1.90093 2.14029 1.89405 1.85598 1.84762 2.01692 1.83447 2.78283 2.13231 1.82733 1.87083 1.83183 1.91244 1.87311 2.17490 1.79699 1.59176 1.87691 2.19910 1.75129 1.89939 1.81437 1.74150 1.86388 1.91027 2.21147 1.70119 1.69218 2.18407 1.73152 2.17759 1.87430 1.87037 1.82719 1.87076 2.76743 3.19552 3.03889 3.19476 2.98053 3.10088 3.06060 3.11963 3.14922 3.04935 2.93264 3.12380 3.06381 3.04729 3.20387 3.26755 3.00207 2.99052 2.97327 3.14169 3.14356 2.96844 3.11427 2.96049 2.95511 3.33544 2.94920 3.02131 3.34391 -1.51448 0.70345 2.75913 -1.30612 2.54957 0.62161 -1.57357 2.78165 -1.73368 2.64443 2.28333 0.37825 0.48488 -1.42020 -1.83816 2.45426 0.30197 -1.68879 2.01594 0.02518 1.65919 -2.42598 -2.18983 0.00820 -0.64269 1.55533 2.27878 0.30322 -1.67950 -1.55618 0.42692 2.58552 0.51382 -1.47216 2.24678 0.37929 -1.71051 2.70519 0.51766 -1.34982 -1.21360 2.95942 0.81727 -1.39451 0.56984 -1.10362 0.94093 2.90108 -3.02432 -0.97977 0.98038 0.87051 3.07889 -1.01560 -0.81085 1.38155 0.59341 -1.58628 -0.27358 -1.86068 2.08332 1.80606 0.21896 -2.12023 1.00872 -0.74163 -2.78371 -2.88353 -0.74873 1.01229 -1.40885 0.52742 1.25728 -0.76144 -0.92989 -2.89371 1.00621 0.98996 -0.97386 2.92606 -0.69794 -2.91453 1.19524 -1.55222 0.59057 2.15305 -1.79904 0.54697 0.16786 2.49895 -1.43823 -0.86600 0.85029 2.92300 -2.02699 2.27802 -0.02293 1.99437 0.01619 -2.28476 -0.03379 -2.01196 1.97027 2.80979 1.10491 -1.19152 -1.07680 -2.78168 1.20507 0.87761 -0.82726 -3.12370 -0.93426 0.98047 -2.74247 2.93733 -1.43112 1.12913 0.86320 2.77794 -0.94500 -1.03048 0.89666 0.93128 2.85842 -3.00825 -1.08111 -0.75199 1.23107 0.00002 -0.00000 -0.00000 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3.315494 1.790261 4.249690 5.142048 4.669060 4.301273 2.679540 3.103812 3.021742 3.790187 3.323368 3.885883 4.123944 4.118085 4.020074 3.968793 4.877390 3.707996 3.843650 3.663457 3.367976 0.000000 4.588236 3.706251 5.061525 4.848981 5.703769 3.436270 3.685843 4.241147 2.466576 3.581124 4.417839 4.510650 4.319293 1.694614 2.188383 2.150870 3.872678 3.513160 4.144767 3.785146 3.630738 3.587856 3.432577 4.305552 3.389475 4.727287 4.625989 4.193995 0.992938 0.000000 3.972958 3.945729 4.618407 3.695204 4.629599 3.071609 3.284425 3.313380 2.252165 4.058231 5.006180 4.309589 3.989160 3.011212 3.248157 3.169712 3.566695 3.304016 3.454961 3.449949 3.585075 3.470774 3.766302 4.717737 3.486404 3.596356 3.426214 3.335154 0.985737 1.569333 0.000000 6.520547 6.722567 6.818444 4.542569 5.317554 5.785585 6.116540 4.956436 5.258678 6.730391 7.653035 6.950088 6.720644 5.816667 6.135286 5.410632 2.829468 3.070942 1.882275 4.551155 5.331997 4.431813 4.594303 5.247909 3.823997 2.630480 3.173663 2.979104 4.221602 4.778282 3.522158 0.000000 7.164416 7.454856 7.374118 5.074448 5.768383 6.582786 6.882807 5.616032 6.123595 7.480947 8.386361 7.603255 7.389855 6.722111 7.002493 6.275264 3.527083 3.860980 2.554116 5.131984 5.976305 5.058833 5.304928 5.876984 4.546608 3.154310 3.713002 3.660107 5.166472 5.725928 4.435517 0.961505 0.000000 6.299558 6.981870 7.049212 3.781592 4.494167 5.237855 5.675371 4.257889 4.795999 7.060781 8.009712 7.102775 6.742248 5.960891 6.348066 5.677313 3.140616 3.068823 2.321171 5.181805 5.862755 5.075770 5.117977 5.822059 4.303508 1.642722 2.245043 2.117511 3.991823 4.703845 3.421287 1.000206 1.582572 0.000000 4.162540 4.067653 4.105160 4.054556 5.002865 4.242235 4.205509 4.025855 3.676514 4.264527 5.203788 4.184913 4.013256 4.142902 4.105254 4.044336 3.822899 3.951040 3.337170 2.707653 3.170283 3.040431 3.998338 4.904083 3.740630 3.852751 3.736822 3.989547 2.770506 3.159903 1.785022 2.766836 3.472150 3.030270 0.000000 4.997491 4.982555 5.015362 4.150811 5.068187 4.797144 4.897946 4.312103 4.236905 5.089551 6.019802 5.149335 4.974408 4.682870 4.779436 4.428842 3.310848 3.526612 2.640806 3.129515 3.789691 3.285430 4.012501 4.847513 3.558112 3.351907 3.439352 3.579104 3.224974 3.687117 2.295752 1.813224 2.502347 2.222462 0.978302 0.000000 4.546892 3.542433 3.806166 5.012607 5.963537 4.904125 4.780801 4.907763 4.259568 3.606070 4.506733 3.927060 3.993009 3.809071 3.635767 3.607629 3.891956 4.188590 3.522973 1.727384 2.257575 2.174585 3.457837 4.326820 3.414049 4.725788 4.686943 4.778376 3.150411 3.238477 2.240206 3.292121 3.943967 3.758697 0.989907 1.580052 0.000000 6.518088 6.724564 7.647512 4.410944 5.063922 4.362565 5.126161 4.224017 3.649033 6.604436 7.473535 7.274159 6.885505 4.373681 5.149501 4.297795 2.830277 1.889370 3.082631 5.765206 6.071616 5.332500 4.497758 5.153639 3.751564 2.813337 3.210768 1.879571 2.656306 3.154898 3.034689 3.841516 4.695406 3.349104 4.260782 4.061719 4.776921 0.000000 5.642146 5.786677 6.742430 4.065189 4.808273 3.600472 4.291328 3.714402 2.788462 5.710653 6.583569 6.324236 5.937508 3.588657 4.301664 3.653033 3.037271 2.239739 3.259666 5.124207 5.324268 4.779147 4.157668 4.925891 3.567147 3.058093 3.208148 2.263376 1.673260 2.213371 2.180282 3.899394 4.827883 3.484803 3.646686 3.660843 4.134238 0.995577 0.000000 7.030477 7.251732 8.302939 4.934813 5.482730 4.636615 5.471289 4.655448 3.965993 7.103127 7.924733 7.847173 7.436480 4.667605 5.516073 4.672949 3.536831 2.566347 3.927102 6.525580 6.751042 6.049943 5.051209 5.631587 4.365426 3.525687 3.865237 2.553266 3.179184 3.565645 3.757376 4.782287 5.612177 4.254584 5.141379 5.003543 5.628977 0.961704 1.577452 0.000000 2.622185 5.004781 3.931389 2.843012 3.531865 3.562912 3.208352 2.952994 3.680878 5.666092 6.512922 4.115171 3.473192 6.073312 5.897609 6.316240 6.258855 6.140244 5.675982 5.026928 5.200679 5.612089 6.679482 7.612337 6.420638 4.409260 3.730814 4.869331 4.107890 4.781783 3.426543 4.473335 4.913462 4.281157 2.754140 3.222335 3.469022 5.736873 5.100485 6.489361 0.000000 3.044936 5.672309 4.812084 1.913779 2.586792 3.206494 3.080170 2.208575 3.422150 6.280023 7.162309 4.886131 4.166177 6.287643 6.252868 6.534255 6.127814 5.892904 5.536935 5.592522 5.815907 6.054834 6.893375 7.828167 6.513360 3.714363 2.934738 4.224526 4.007334 4.824129 3.438922 4.282119 4.730405 3.882690 3.061864 3.349505 3.933547 5.283832 4.743844 5.997675 0.974250 0.000000 1.004498 4.263775 3.184625 3.431853 4.024379 2.947975 2.213344 3.072407 3.217203 5.077816 5.823619 3.111518 2.245969 5.749192 5.448103 6.218860 7.008497 6.799731 6.607968 5.308859 5.179311 5.933111 7.006174 7.957183 6.913373 5.437818 4.678630 5.683339 4.062057 4.576600 3.639148 5.737852 6.315779 5.523089 3.526540 4.275763 4.032423 6.181031 5.375418 6.790970 1.624379 2.126463 0.000000 3.021900 4.509671 3.728699 3.158602 3.995782 3.709499 3.453874 3.228944 3.562390 5.050574 5.938577 3.915427 3.440370 5.368703 5.212793 5.510515 5.405296 5.371169 4.830148 4.114863 4.371990 4.666041 5.745205 6.667198 5.494576 4.092060 3.587781 4.479138 3.551925 4.158780 2.731351 3.739916 4.248112 3.694142 1.786250 2.304680 2.506885 5.196526 4.554143 6.010870 0.982035 1.548806 2.132069 0.000000 0.962343 4.690785 3.495508 4.492175 4.861917 3.479563 2.547283 3.982063 3.970111 5.611976 6.182418 3.271582 2.346143 6.548227 6.151753 7.171612 8.418020 8.152883 8.093508 6.470998 6.154418 7.127328 8.207380 9.146361 8.212249 6.813905 5.986602 6.998709 5.135371 5.527867 4.914591 7.306305 7.894847 7.054392 5.023451 5.825369 5.416657 7.371564 6.519097 7.858256 3.115007 3.507661 1.581895 3.704613 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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0.2919377 0.2823161 0.1913276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.65D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17405582564 -1147.17405583 1 1.143480254242e+03 -5.617779436842e+03 1.875198501394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.96% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.75D+01 9.70D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 3.33D+00 2.29D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.85D-02 1.80D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 9.25D-05 1.10D-03. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.37D-07 3.46D-05. 79 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 8.75D-11 5.57D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 5.17D-14 1.59D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 4.24D-16 1.72D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.06D-15 2.59D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 3.06D-15 4.57D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 1.20D-15 2.99D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 7.43D-16 2.28D-09. 1 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 3.19D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 774 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.596 -1.475 141.405 -0.618 0.086 123.028 159.319 -1.518 162.565 -1.060 0.212 153.168 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16307.900S Thu Jul 18 09:15:49 2024 -19.14264 -19.14132 -19.13848 -19.13805 -19.13774 -19.13751 -19.13493 -19.12031 -19.12005 -19.11698 -19.11623 -19.11582 -19.11321 -19.11213 -19.11160 -1.03982 -1.03529 -1.03326 -1.02759 -1.02719 -1.02557 -1.02034 -1.01601 -1.01031 -1.00455 -1.00292 -0.99814 -0.99751 -0.99379 -0.99002 -0.55850 -0.55803 -0.55631 -0.55552 -0.55211 -0.54895 -0.54774 -0.53595 -0.53424 -0.52972 -0.52941 -0.52774 -0.52562 -0.52293 -0.52227 -0.45408 -0.44547 -0.44363 -0.43669 -0.43070 -0.42115 -0.40840 -0.40160 -0.39693 -0.39468 -0.39344 -0.37981 -0.37724 -0.37380 -0.35718 -0.34066 -0.33864 -0.33734 -0.33658 -0.33409 -0.33342 -0.33272 -0.32770 -0.32238 -0.31674 -0.31629 -0.31561 -0.31291 -0.31067 -0.30629 -0.01203 0.00801 0.01446 0.02929 0.03445 0.03468 0.05003 0.06651 0.07541 0.08499 0.08988 0.09265 0.09671 0.10427 0.10913 0.11264 0.11509 0.12427 0.12957 0.13449 0.14090 0.14374 0.14753 0.15313 0.15723 0.15995 0.16308 0.17295 0.17551 0.17730 0.18066 0.18744 0.19116 0.19597 0.19975 0.20216 0.20499 0.21081 0.21404 0.21706 0.22017 0.22205 0.23168 0.23517 0.23820 0.23915 0.24178 0.24653 0.24961 0.25302 0.25621 0.25863 0.26312 0.26632 0.27215 0.27278 0.27355 0.27445 0.28158 0.28208 0.28505 0.28700 0.29035 0.29408 0.30058 0.30164 0.30534 0.30607 0.31146 0.31496 0.32248 0.32846 0.34226 0.35606 0.36427 0.36754 0.37824 0.39274 0.41560 0.43006 0.43736 0.44426 0.44669 0.45225 0.46751 0.49058 0.49651 0.49853 0.50839 0.51369 0.51736 0.52598 0.53622 0.53755 0.54363 0.55049 0.55426 0.56072 0.56886 0.57891 0.58790 0.59017 0.59502 0.60146 0.60927 0.61409 0.61696 0.62650 0.63023 0.63177 0.65359 0.65737 0.66464 0.66963 0.67242 0.67704 0.68092 0.70873 0.70974 0.76186 0.92409 0.93692 0.94618 0.95523 0.96450 0.96574 0.97489 0.97849 0.99305 1.00117 1.00375 1.00607 1.01438 1.01782 1.02386 1.02865 1.03152 1.04156 1.04475 1.04680 1.05414 1.05749 1.06574 1.06818 1.07089 1.07387 1.08252 1.08412 1.08715 1.09010 1.09536 1.09632 1.10194 1.11096 1.11668 1.12163 1.12562 1.12778 1.13617 1.14655 1.15735 1.16319 1.17290 1.19547 1.22590 1.23892 1.24891 1.25910 1.27146 1.27606 1.28234 1.29108 1.29867 1.30214 1.30479 1.30739 1.31653 1.32421 1.33059 1.33882 1.34449 1.34778 1.35511 1.36031 1.37139 1.37600 1.38648 1.40003 1.40823 1.41776 1.42481 1.43153 1.43420 1.44976 1.46174 1.46333 1.46764 1.47701 1.48322 1.49244 1.50640 1.52237 1.52464 1.53005 1.53523 1.54957 1.55649 1.56069 1.57094 1.57669 1.58280 1.59372 1.60386 1.61585 1.62966 1.63758 1.64493 1.65475 1.67086 1.67564 1.69498 1.70370 1.71610 1.72683 1.72925 1.74310 1.74795 1.75212 1.75615 1.76994 1.77421 1.78694 1.79727 1.80833 1.81334 1.82376 1.83163 1.85766 1.86123 1.90064 2.00872 2.02318 2.02468 2.02953 2.04256 2.04429 2.04892 2.16456 2.18871 2.22572 2.23684 2.24138 2.24862 2.26782 2.27999 2.30029 2.30635 2.31253 2.32490 2.33167 2.34642 2.34776 2.37058 2.38169 2.39280 2.40922 2.41668 2.43603 2.46777 2.47463 2.48472 2.50937 2.51941 2.52175 2.52923 2.53749 2.55364 2.61773 2.64994 2.65097 2.66559 2.68091 2.69983 2.70793 2.71422 2.71939 2.72723 2.73688 2.74062 2.75934 2.77050 2.79778 2.81325 2.81835 2.82974 2.84326 2.85774 2.88926 2.93328 2.93746 3.05574 3.07026 3.07359 3.07935 3.08388 3.09134 3.10377 3.10845 3.11206 3.11450 3.12112 3.12196 3.12588 3.12960 3.13433 3.14208 3.14275 3.14590 3.15057 3.16237 3.16710 3.17254 3.18093 3.18319 3.19576 3.19840 3.20338 3.21574 3.22192 3.23301 3.28789 3.29778 3.30135 3.30496 3.31025 3.31371 3.31780 3.32199 3.32449 3.33751 3.34621 3.36114 3.36467 3.37417 3.38194 3.66657 3.67163 3.68979 3.69220 3.70103 3.71293 3.72312 3.73037 3.74057 3.74929 3.75303 3.76846 3.78001 3.79184 3.79434 3.88531 3.90079 3.90492 3.90843 3.91159 3.91426 3.92924 3.93064 3.93787 3.94327 3.95116 3.95261 3.95809 3.97755 4.00229 4.98528 5.00040 5.00242 5.01025 5.01091 5.01682 5.02546 5.03066 5.03817 5.04201 5.06133 5.06627 5.07191 5.12990 5.18872 5.37351 5.38273 5.39042 5.40128 5.40715 5.41801 5.43651 5.44727 5.45390 5.46137 5.47675 5.51542 5.52005 5.53690 5.55027 5.64947 5.65700 5.66051 5.66403 5.66931 5.67296 5.67321 5.67792 5.68790 5.69744 5.71517 5.73718 5.75313 5.75917 5.77591 49.87440 49.87800 49.88230 49.89951 49.90829 49.91369 49.92412 49.92754 49.93602 49.94540 49.94729 49.95616 49.96180 49.97511 49.99400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.758475 0.432060 0.252272 -0.751412 0.296731 -0.648699 0.334087 0.406037 0.349673 -0.757756 0.298685 -0.652996 0.411631 -0.682783 0.364174 0.343403 -0.634088 0.344174 0.342294 -0.641470 0.335858 0.334786 -0.752793 0.304344 0.403296 -0.644861 0.368690 0.335743 -0.847767 0.477809 0.393164 -0.759022 0.309095 0.388881 -0.838524 0.405917 0.435963 -0.760005 0.405727 0.305055 -0.621713 0.319720 0.418062 0.347913 0.287123 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.053291 -0.048645 0.035060 -0.027011 0.010906 0.024793 0.052379 0.029174 -0.045153 0.059573 0.023207 -0.061046 0.003356 -0.049223 0.045920 0.00000 -4.85665121e-01 -2.06021983e-01 -2.23149090e-01 1.39596106e+02 -1.47533748e+00 1.41404958e+02 -6.17530009e-01 8.62712076e-02 1.23027881e+02 -3.2884 -0.6044 -0.0005 -0.0002 0.0003 3.2897 28.2033 40.1787 47.6869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1961 40.1775 47.6867 58.8833 62.3348 62.7437 64.3410 70.6777 74.5484 80.1072 82.0948 84.0613 90.2432 96.9578 103.6625 106.6364 156.6002 164.3301 174.7291 180.5425 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF2/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8425,-2.5895,.1292;-3.5548,1.3231,.1056;-4.0879,-.2563,-1.4144;1.0824,-3.5608,.1348;1.3204,-4.4733,.3252;-.5949,-2.5539,1.9173;-1.4822,-2.6089,1.5221;.4853,-3.2548,.8773;-.3692,-1.5995,1.8842;-3.2348,2.2381,.305;-4.0189,2.7719,.4648;-4.0669,-.1978,-.4541;-3.6572,-1.0394,-.1525;-.8992,2.387,1.908;-1.7721,2.388,1.476;-.3426,2.9806,1.3712;2.9289,2.1778,-.1566;3.0472,1.5865,.6094;2.9326,1.5783,-.9258;-1.1591,2.4727,-1.6298;-1.9514,2.5143,-1.0662;-.501,3.0316,-1.1761;.7661,3.7042,.0264;1.0527,4.6223,.0181;1.5937,3.1511,-.0429;3.2139,-1.7684,-.2525;2.507,-2.4303,-.1184;3.2425,-1.2395,.566;.2228,.0122,1.3774;-.2237,.8526,1.6608;.1535,.0063,.3941;2.6927,.0844,-2.0455;3.1337,-.0411,-2.8907;2.9483,-.6816,-1.4554;.0063,.041,-1.3845;.9003,.1207,-1.7737;-.4628,.8931,-1.5686;2.8439,.1276,1.7927;1.8498,.0848,1.7617;3.1029,.126,2.7189;-.9007,-2.5476,-1.6325;-.1481,-3.0128,-1.2246;-2.1431,-2.6395,-.59;-.6217,-1.6067,-1.6692;-3.4043,-3.3646,.0312; 0.2919377 0.2823161 0.1913276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.65D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17405582564 -1147.17405583 1 1.143480232513e+03 -5.617779429378e+03 1.875198515659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT151.800S Thu Jul 18 09:15:59 2024 -19.14264 -19.14131 -19.13848 -19.13805 -19.13774 -19.13751 -19.13493 -19.12031 -19.12005 -19.11698 -19.11623 -19.11581 -19.11321 -19.11213 -19.11160 -1.03982 -1.03529 -1.03326 -1.02759 -1.02719 -1.02557 -1.02034 -1.01601 -1.01031 -1.00455 -1.00292 -0.99814 -0.99751 -0.99379 -0.99002 -0.55850 -0.55803 -0.55631 -0.55552 -0.55211 -0.54895 -0.54774 -0.53595 -0.53424 -0.52972 -0.52941 -0.52774 -0.52562 -0.52293 -0.52227 -0.45408 -0.44547 -0.44363 -0.43669 -0.43070 -0.42115 -0.40840 -0.40160 -0.39693 -0.39468 -0.39344 -0.37981 -0.37724 -0.37380 -0.35718 -0.34066 -0.33864 -0.33734 -0.33658 -0.33409 -0.33342 -0.33272 -0.32770 -0.32238 -0.31674 -0.31629 -0.31561 -0.31291 -0.31067 -0.30629 -0.01203 0.00801 0.01446 0.02929 0.03445 0.03468 0.05003 0.06651 0.07541 0.08499 0.08988 0.09265 0.09671 0.10427 0.10913 0.11264 0.11509 0.12427 0.12957 0.13449 0.14090 0.14374 0.14753 0.15313 0.15723 0.15995 0.16308 0.17295 0.17551 0.17730 0.18066 0.18744 0.19116 0.19597 0.19975 0.20216 0.20499 0.21081 0.21404 0.21706 0.22017 0.22205 0.23168 0.23517 0.23820 0.23915 0.24178 0.24653 0.24961 0.25302 0.25621 0.25863 0.26312 0.26632 0.27215 0.27278 0.27355 0.27445 0.28158 0.28208 0.28505 0.28701 0.29035 0.29408 0.30058 0.30164 0.30534 0.30607 0.31146 0.31496 0.32248 0.32846 0.34226 0.35606 0.36427 0.36754 0.37824 0.39274 0.41560 0.43006 0.43736 0.44426 0.44669 0.45225 0.46751 0.49058 0.49651 0.49853 0.50839 0.51369 0.51736 0.52598 0.53622 0.53755 0.54363 0.55049 0.55426 0.56072 0.56886 0.57891 0.58790 0.59017 0.59502 0.60146 0.60927 0.61409 0.61696 0.62650 0.63023 0.63177 0.65359 0.65737 0.66464 0.66963 0.67242 0.67704 0.68092 0.70873 0.70974 0.76186 0.92409 0.93692 0.94618 0.95523 0.96450 0.96574 0.97489 0.97849 0.99305 1.00117 1.00375 1.00607 1.01438 1.01782 1.02386 1.02865 1.03152 1.04156 1.04475 1.04680 1.05414 1.05749 1.06574 1.06818 1.07089 1.07387 1.08252 1.08412 1.08715 1.09010 1.09536 1.09632 1.10194 1.11096 1.11668 1.12163 1.12562 1.12778 1.13617 1.14655 1.15735 1.16319 1.17290 1.19547 1.22590 1.23892 1.24891 1.25910 1.27146 1.27606 1.28234 1.29108 1.29867 1.30214 1.30479 1.30739 1.31653 1.32421 1.33059 1.33882 1.34449 1.34778 1.35511 1.36031 1.37139 1.37600 1.38648 1.40003 1.40823 1.41776 1.42481 1.43153 1.43420 1.44976 1.46174 1.46333 1.46764 1.47701 1.48322 1.49244 1.50640 1.52237 1.52464 1.53005 1.53523 1.54957 1.55649 1.56069 1.57094 1.57669 1.58280 1.59372 1.60386 1.61585 1.62966 1.63758 1.64493 1.65475 1.67086 1.67564 1.69498 1.70370 1.71610 1.72683 1.72925 1.74310 1.74795 1.75212 1.75615 1.76994 1.77421 1.78694 1.79727 1.80833 1.81334 1.82376 1.83163 1.85766 1.86123 1.90064 2.00872 2.02318 2.02468 2.02953 2.04256 2.04429 2.04892 2.16456 2.18871 2.22572 2.23684 2.24138 2.24862 2.26782 2.27999 2.30029 2.30635 2.31253 2.32490 2.33167 2.34642 2.34776 2.37058 2.38169 2.39280 2.40922 2.41668 2.43603 2.46777 2.47463 2.48472 2.50937 2.51941 2.52175 2.52923 2.53749 2.55364 2.61773 2.64994 2.65097 2.66559 2.68091 2.69983 2.70793 2.71422 2.71939 2.72723 2.73688 2.74062 2.75934 2.77050 2.79778 2.81325 2.81835 2.82974 2.84326 2.85774 2.88926 2.93328 2.93746 3.05574 3.07026 3.07359 3.07935 3.08388 3.09134 3.10377 3.10845 3.11206 3.11450 3.12112 3.12196 3.12588 3.12960 3.13433 3.14208 3.14275 3.14590 3.15057 3.16237 3.16710 3.17254 3.18093 3.18319 3.19576 3.19840 3.20338 3.21574 3.22192 3.23301 3.28789 3.29778 3.30135 3.30496 3.31025 3.31371 3.31780 3.32199 3.32449 3.33751 3.34621 3.36114 3.36467 3.37417 3.38194 3.66657 3.67163 3.68979 3.69220 3.70103 3.71293 3.72312 3.73038 3.74057 3.74929 3.75303 3.76846 3.78001 3.79184 3.79434 3.88531 3.90079 3.90492 3.90843 3.91159 3.91426 3.92924 3.93064 3.93787 3.94327 3.95116 3.95261 3.95809 3.97755 4.00229 4.98528 5.00040 5.00242 5.01025 5.01091 5.01682 5.02546 5.03066 5.03817 5.04201 5.06133 5.06628 5.07191 5.12990 5.18872 5.37351 5.38273 5.39042 5.40128 5.40715 5.41801 5.43651 5.44727 5.45390 5.46137 5.47675 5.51542 5.52005 5.53690 5.55027 5.64947 5.65700 5.66051 5.66403 5.66931 5.67296 5.67321 5.67792 5.68790 5.69744 5.71517 5.73718 5.75313 5.75917 5.77591 49.87440 49.87800 49.88230 49.89951 49.90829 49.91369 49.92412 49.92754 49.93602 49.94540 49.94729 49.95616 49.96180 49.97512 49.99400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.758475 0.432060 0.252272 -0.751413 0.296731 -0.648699 0.334087 0.406037 0.349673 -0.757756 0.298685 -0.652996 0.411631 -0.682783 0.364174 0.343403 -0.634089 0.344174 0.342294 -0.641470 0.335858 0.334786 -0.752793 0.304344 0.403296 -0.644860 0.368690 0.335743 -0.847767 0.477809 0.393164 -0.759022 0.309095 0.388881 -0.838524 0.405917 0.435963 -0.760005 0.405727 0.305055 -0.621713 0.319720 0.418062 0.347913 0.287123 -0.00000 -1.2344 -0.5237 -0.5672 1.4559 -91.0441 -82.7564 -104.7897 0.0966 3.5407 0.8980 1.8193 10.1070 -11.9263 0.0966 3.5407 0.8980 -83.1334 -12.1805 -14.3286 -29.6978 3.3769 -8.6107 54.2163 -0.3795 10.3277 -7.8082 -3107.6877 -2180.2040 -1063.8574 -52.2689 57.4159 26.1851 -15.5867 5.5436 9.4622 -853.2686 -517.0645 -839.2628 30.8686 -7.9852 8.6666 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.1740558 RMSD=3.505e-09 Dipole=0.1717412,0.4723153,0.2748358 Quadrupole=7.4778044,0.6915886,-8.169393,0.5183532,0.3594355,3.7247201 PG=C01 [X(H30O15)] 0 2.3724166297 3.0214818846 0.1722034934 0 -1.58184657 3.4319769348 0.2826872067 0 -0.0305324328 3.9119348792 1.8487446335 0 3.6320509235 -0.7952650206 -0.2677761412 0 4.5576241008 -0.9419594861 -0.4851918339 0 2.4849942402 0.9872859167 -1.8524125634 0 2.4781826518 1.8274726219 -1.3620743215 0 3.2748834668 -0.144916228 -0.939291358 0 1.5503730837 0.6884387639 -1.8423744607 0 -2.472562567 3.0681624107 0.051265754 0 -3.0646541356 3.8228602477 -0.0200371837 0 -0.0973302367 3.9919840718 0.8920536654 0 0.769150626 3.6819978029 0.5453214737 0 -2.4644789964 0.9179064223 -1.7988948685 0 -2.5257027732 1.7356340995 -1.2733928338 0 -3.0095452178 0.2629113394 -1.3254375296 0 -1.950428085 -3.087032977 -0.1689497497 0 -1.3599621051 -3.075989827 -0.9446804483 0 -1.3443014912 -3.1302242382 0.5937940813 0 -2.5323909766 0.7811245642 1.746143685 0 -2.6384947183 1.6250201022 1.273347293 0 -3.045638755 0.1366854945 1.2239661388 0 -3.634922765 -1.0375927617 -0.1092855899 0 -4.5290565034 -1.3912943365 -0.1306605434 0 -3.0212574429 -1.8240979704 -0.1328145414 0 2.0067833494 -3.0845962021 -0.113633857 0 2.6130184469 -2.3197215775 -0.1705229648 0 1.4729850224 -3.0627327918 -0.9291567073 0 -0.0076450289 -0.0745916986 -1.400333616 0 -0.8817415804 0.336143139 -1.6309377418 0 0.0033335818 -0.1132503435 -0.415415991 0 0.1391851406 -2.9033606658 1.7299108601 0 0.3058662999 -3.42376342 2.5210427708 0 0.9159058301 -3.0346582658 1.1135691521 0 -0.0236790565 -0.1650497684 1.3686493043 0 -0.0327512281 -1.0997694588 1.657253046 0 -0.9062000356 0.2158834018 1.605213347 0 0.0673817123 -2.6355631015 -2.1015865951 0 0.0366981161 -1.6504010089 -1.961276405 0 0.0786091601 -2.7905061218 -3.0506602123 0 2.492983594 0.9005769762 1.7094347861 0 3.008409204 0.2341878524 1.2201242015 0 2.4816616135 2.253132521 0.8099505575 0 1.5758502209 0.5495803327 1.7172170975 0 3.1047013679 3.6256325563 0.3298904082 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readpop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3724,3.0215,.1722;-1.5818,3.432,.2827;-.0305,3.9119,1.8487;3.6321,-.7953,-.2678;4.5576,-.942,-.4852;2.485,.9873,-1.8524;2.4782,1.8275,-1.3621;3.2749,-.1449,-.9393;1.5504,.6884,-1.8424;-2.4726,3.0682,.0513;-3.0647,3.8229,-.02;-.0973,3.992,.8921;.7692,3.682,.5453;-2.4645,.9179,-1.7989;-2.5257,1.7356,-1.2734;-3.0095,.2629,-1.3254;-1.9504,-3.087,-.1689;-1.36,-3.076,-.9447;-1.3443,-3.1302,.5938;-2.5324,.7811,1.7461;-2.6385,1.625,1.2733;-3.0456,.1367,1.224;-3.6349,-1.0376,-.1093;-4.5291,-1.3913,-.1307;-3.0213,-1.8241,-.1328;2.0068,-3.0846,-.1136;2.613,-2.3197,-.1705;1.473,-3.0627,-.9292;-.0076,-.0746,-1.4003;-.8817,.3361,-1.6309;.0033,-.1133,-.4154;.1392,-2.9034,1.7299;.3059,-3.4238,2.521;.9159,-3.0347,1.1136;-.0237,-.1651,1.3686;-.0328,-1.0998,1.6573;-.9062,.2159,1.6052;.0674,-2.6356,-2.1016;.0367,-1.6504,-1.9613;.0786,-2.7905,-3.0507;2.493,.9006,1.7094;3.0084,.2342,1.2201;2.4817,2.2531,.81;1.5758,.5496,1.7172;3.1047,3.6256,.3299; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF2/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1451.9748463838 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482210038 0.000000 3.977048 0.000000 3.062329 2.255986 0.000000 4.043243 6.734784 6.328658 0.000000 4.573420 7.577206 7.075219 0.962016 0.000000 2.872229 5.203303 5.346028 2.646564 3.144372 0.000000 1.947011 4.665138 4.576898 3.067190 3.572500 0.972827 0.000000 3.475046 6.154285 5.929330 1.000727 1.576993 1.655173 2.168824 0.000000 3.190199 4.674793 5.149228 3.002352 3.680177 0.981288 1.545612 2.117540 0.000000 4.846713 0.989592 3.147442 7.231470 8.111251 5.703631 5.295915 6.658695 5.043111 0.000000 5.499173 1.563058 3.564572 8.138447 9.001056 6.495897 6.041993 7.535119 5.868900 0.961886 0.000000 2.749492 1.699625 0.962355 6.178288 6.921647 4.819617 4.049626 5.642658 4.594065 2.683673 3.108943 0.000000 1.773685 2.378797 1.546375 5.376170 6.065927 3.994336 3.161995 4.809162 3.908042 3.336104 3.877826 0.983414 0.000000 5.630792 3.381209 5.309762 6.515133 7.382063 4.950249 5.044604 5.899898 4.021639 2.836681 3.458801 4.721711 4.857151 0.000000 5.266377 2.487937 4.550813 6.733101 7.613428 5.099252 5.005514 6.106955 4.246734 1.879674 2.493568 3.959453 4.236993 0.973950 0.000000 6.230422 3.829800 5.680257 6.808024 7.708423 5.567080 5.706518 6.309475 4.608812 3.170662 3.792142 5.225347 5.428484 0.974822 1.551040 0.000000 7.491150 6.545022 7.532771 6.035399 6.859744 6.253566 6.722240 6.045937 5.413885 6.181226 7.000736 7.394064 7.329807 4.354367 4.980849 3.698827 0.000000 7.235830 6.626409 7.642100 5.529928 6.307380 5.667264 6.240955 5.483887 4.842192 6.323005 7.166245 7.411079 7.240416 4.230939 4.961726 3.743576 0.974951 0.000000 7.199668 6.573865 7.272750 5.564029 6.386348 6.131992 6.558625 5.709578 5.375523 6.323552 7.189005 7.236695 7.132699 4.833955 5.344032 4.239087 0.975209 1.539510 0.000000 5.617261 3.173682 4.008964 6.673921 7.629954 6.177885 5.988465 6.464793 5.436452 2.847232 3.557366 4.119297 4.556009 3.548326 3.166818 3.151322 4.355331 4.846902 4.247130 0.000000 5.317129 2.315816 3.516039 6.895838 7.840024 6.035497 5.759064 6.557171 5.303916 1.898335 2.585528 3.493626 4.046384 3.157366 2.551635 2.957482 4.975651 5.352923 4.974844 0.973116 0.000000 6.227646 3.726612 4.871727 6.905459 7.867293 6.385572 6.329216 6.686403 5.552495 3.208925 3.890474 4.864773 5.251896 3.175806 3.010610 2.552782 3.678595 4.226797 3.736892 0.975394 1.543808 0.000000 7.255581 4.934148 6.428323 7.272740 8.201724 6.677725 6.866450 7.016495 5.733243 4.270139 4.894607 6.230079 6.488367 2.837022 3.205667 1.887176 2.653542 3.166764 3.181253 2.822397 3.161337 1.871829 0.000000 8.197234 5.667526 7.230422 8.183992 9.104689 7.603879 7.808857 7.944106 6.649415 4.914165 5.417021 7.047399 7.366563 3.518223 3.885479 2.544170 3.086474 3.680216 3.700186 3.496923 3.826698 2.523938 0.961788 0.000000 7.257024 5.465425 6.765581 6.733738 7.638179 6.417141 6.714826 6.565931 5.489558 4.926374 5.648251 6.589880 6.718940 3.256442 3.770701 2.403767 1.656196 2.232994 2.246354 3.249101 3.744358 2.384559 0.997862 1.568688 0.000000 6.123690 7.449903 7.546723 2.811813 3.351975 4.453343 5.090112 3.306283 4.175242 7.612370 8.569784 7.450952 6.910337 6.233163 6.717372 6.151246 3.957599 3.467807 3.425245 6.245532 6.758906 6.139446 6.001591 6.751649 5.183668 0.000000 5.357593 7.133325 7.063947 1.836261 2.403900 3.712336 4.317082 2.399760 3.601851 7.412261 8.365998 6.950733 6.319250 6.238174 6.638425 6.294207 4.627506 4.117746 4.111140 6.305878 6.724889 6.324471 6.378430 7.202277 5.656159 0.977645 0.000000 6.248171 7.278861 7.656585 3.200062 3.769587 4.275420 5.011182 3.429372 3.861508 7.356388 8.296268 7.453303 6.939803 5.666176 6.255584 5.595536 3.506888 2.833021 3.203285 6.162427 6.612890 5.940554 5.555547 6.281386 4.729333 0.974934 1.557969 0.000000 4.209898 4.196033 5.142901 3.879361 4.736190 2.746855 3.130280 3.315494 1.790261 4.249690 5.142048 4.669060 4.301273 2.679540 3.103812 3.021742 3.790187 3.323368 3.885883 4.123944 4.118085 4.020074 3.968793 4.877390 3.707996 3.843650 3.663457 3.367976 0.000000 4.588236 3.706251 5.061525 4.848981 5.703769 3.436270 3.685843 4.241147 2.466576 3.581124 4.417839 4.510650 4.319293 1.694614 2.188383 2.150870 3.872678 3.513160 4.144767 3.785146 3.630738 3.587856 3.432577 4.305552 3.389475 4.727287 4.625989 4.193995 0.992938 0.000000 3.972958 3.945729 4.618407 3.695204 4.629599 3.071609 3.284425 3.313380 2.252165 4.058231 5.006180 4.309589 3.989160 3.011212 3.248157 3.169712 3.566695 3.304016 3.454961 3.449949 3.585075 3.470774 3.766302 4.717737 3.486404 3.596356 3.426214 3.335154 0.985737 1.569333 0.000000 6.520547 6.722567 6.818444 4.542569 5.317554 5.785585 6.116540 4.956436 5.258678 6.730391 7.653035 6.950088 6.720644 5.816667 6.135286 5.410632 2.829468 3.070942 1.882275 4.551155 5.331997 4.431813 4.594303 5.247909 3.823997 2.630480 3.173663 2.979104 4.221602 4.778282 3.522158 0.000000 7.164416 7.454856 7.374118 5.074448 5.768383 6.582786 6.882807 5.616032 6.123595 7.480947 8.386361 7.603255 7.389855 6.722111 7.002493 6.275264 3.527083 3.860980 2.554116 5.131984 5.976305 5.058833 5.304928 5.876984 4.546608 3.154310 3.713002 3.660107 5.166472 5.725928 4.435517 0.961505 0.000000 6.299558 6.981870 7.049212 3.781592 4.494167 5.237855 5.675371 4.257889 4.795999 7.060781 8.009712 7.102775 6.742248 5.960891 6.348066 5.677313 3.140616 3.068823 2.321171 5.181805 5.862755 5.075770 5.117977 5.822059 4.303508 1.642722 2.245043 2.117511 3.991823 4.703845 3.421287 1.000206 1.582572 0.000000 4.162540 4.067653 4.105160 4.054556 5.002865 4.242235 4.205509 4.025855 3.676514 4.264527 5.203788 4.184913 4.013256 4.142902 4.105254 4.044336 3.822899 3.951040 3.337170 2.707653 3.170283 3.040431 3.998338 4.904083 3.740630 3.852751 3.736822 3.989547 2.770506 3.159903 1.785022 2.766836 3.472150 3.030270 0.000000 4.997491 4.982555 5.015362 4.150811 5.068187 4.797144 4.897946 4.312103 4.236905 5.089551 6.019802 5.149335 4.974408 4.682870 4.779436 4.428842 3.310848 3.526612 2.640806 3.129515 3.789691 3.285430 4.012501 4.847513 3.558112 3.351907 3.439352 3.579104 3.224974 3.687117 2.295752 1.813224 2.502347 2.222462 0.978302 0.000000 4.546892 3.542433 3.806166 5.012607 5.963537 4.904125 4.780801 4.907763 4.259568 3.606070 4.506733 3.927060 3.993009 3.809071 3.635767 3.607629 3.891956 4.188590 3.522973 1.727384 2.257575 2.174585 3.457837 4.326820 3.414049 4.725788 4.686943 4.778376 3.150411 3.238477 2.240206 3.292121 3.943967 3.758697 0.989907 1.580052 0.000000 6.518088 6.724564 7.647512 4.410944 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4.678630 5.683339 4.062057 4.576600 3.639148 5.737852 6.315779 5.523089 3.526540 4.275763 4.032423 6.181031 5.375418 6.790970 1.624379 2.126463 0.000000 3.021900 4.509671 3.728699 3.158602 3.995782 3.709499 3.453874 3.228944 3.562390 5.050574 5.938577 3.915427 3.440370 5.368703 5.212793 5.510515 5.405296 5.371169 4.830148 4.114863 4.371990 4.666041 5.745205 6.667198 5.494576 4.092060 3.587781 4.479138 3.551925 4.158780 2.731351 3.739916 4.248112 3.694142 1.786250 2.304680 2.506885 5.196526 4.554143 6.010870 0.982035 1.548806 2.132069 0.000000 0.962343 4.690785 3.495508 4.492175 4.861917 3.479563 2.547283 3.982063 3.970111 5.611976 6.182418 3.271582 2.346143 6.548227 6.151753 7.171612 8.418020 8.152883 8.093508 6.470998 6.154418 7.127328 8.207380 9.146361 8.212249 6.813905 5.986602 6.998709 5.135371 5.527867 4.914591 7.306305 7.894847 7.054392 5.023451 5.825369 5.416657 7.371564 6.519097 7.858256 3.115007 3.507661 1.581895 3.704613 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8425,-2.5895,.1292;-3.5548,1.3231,.1056;-4.0879,-.2563,-1.4144;1.0824,-3.5608,.1348;1.3204,-4.4733,.3252;-.5949,-2.5539,1.9173;-1.4822,-2.6089,1.5221;.4853,-3.2548,.8773;-.3692,-1.5995,1.8842;-3.2348,2.2381,.305;-4.0189,2.7719,.4648;-4.0669,-.1978,-.4541;-3.6572,-1.0394,-.1525;-.8992,2.387,1.908;-1.7721,2.388,1.476;-.3426,2.9806,1.3712;2.9289,2.1778,-.1566;3.0472,1.5865,.6094;2.9326,1.5783,-.9258;-1.1591,2.4727,-1.6298;-1.9514,2.5143,-1.0662;-.501,3.0316,-1.1761;.7661,3.7042,.0264;1.0527,4.6223,.0181;1.5937,3.1511,-.0429;3.2139,-1.7684,-.2525;2.507,-2.4303,-.1184;3.2425,-1.2395,.566;.2228,.0122,1.3774;-.2237,.8526,1.6608;.1535,.0063,.3941;2.6927,.0844,-2.0455;3.1337,-.0411,-2.8907;2.9483,-.6816,-1.4554;.0063,.041,-1.3845;.9003,.1207,-1.7737;-.4628,.8931,-1.5686;2.8439,.1276,1.7927;1.8498,.0848,1.7617;3.1029,.126,2.7189;-.9007,-2.5476,-1.6325;-.1481,-3.0128,-1.2246;-2.1431,-2.6395,-.59;-.6217,-1.6067,-1.6692;-3.4043,-3.3646,.0312; 0.2919377 0.2823161 0.1913276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 9.65D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.17405582564 -1147.17405583 1 1.143480232513e+03 -5.617779429378e+03 1.875198515659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT16958S Thu Jul 18 09:35:06 2024 -19.14264 -19.14131 -19.13848 -19.13805 -19.13774 -19.13751 -19.13493 -19.12031 -19.12005 -19.11698 -19.11623 -19.11581 -19.11321 -19.11213 -19.11160 -1.03982 -1.03529 -1.03326 -1.02759 -1.02719 -1.02557 -1.02034 -1.01601 -1.01031 -1.00455 -1.00292 -0.99814 -0.99751 -0.99379 -0.99002 -0.55850 -0.55803 -0.55631 -0.55552 -0.55211 -0.54895 -0.54774 -0.53595 -0.53424 -0.52972 -0.52941 -0.52774 -0.52562 -0.52293 -0.52227 -0.45408 -0.44547 -0.44363 -0.43669 -0.43070 -0.42115 -0.40840 -0.40160 -0.39693 -0.39468 -0.39344 -0.37981 -0.37724 -0.37380 -0.35718 -0.34066 -0.33864 -0.33734 -0.33658 -0.33409 -0.33342 -0.33272 -0.32770 -0.32238 -0.31674 -0.31629 -0.31561 -0.31291 -0.31067 -0.30629 -0.01203 0.00801 0.01446 0.02929 0.03445 0.03468 0.05003 0.06651 0.07541 0.08499 0.08988 0.09265 0.09671 0.10427 0.10913 0.11264 0.11509 0.12427 0.12957 0.13449 0.14090 0.14374 0.14753 0.15313 0.15723 0.15995 0.16308 0.17295 0.17551 0.17730 0.18066 0.18744 0.19116 0.19597 0.19975 0.20216 0.20499 0.21081 0.21404 0.21706 0.22017 0.22205 0.23168 0.23517 0.23820 0.23915 0.24178 0.24653 0.24961 0.25302 0.25621 0.25863 0.26312 0.26632 0.27215 0.27278 0.27355 0.27445 0.28158 0.28208 0.28505 0.28701 0.29035 0.29408 0.30058 0.30164 0.30534 0.30607 0.31146 0.31496 0.32248 0.32846 0.34226 0.35606 0.36427 0.36754 0.37824 0.39274 0.41560 0.43006 0.43736 0.44426 0.44669 0.45225 0.46751 0.49058 0.49651 0.49853 0.50839 0.51369 0.51736 0.52598 0.53622 0.53755 0.54363 0.55049 0.55426 0.56072 0.56886 0.57891 0.58790 0.59017 0.59502 0.60146 0.60927 0.61409 0.61696 0.62650 0.63023 0.63177 0.65359 0.65737 0.66464 0.66963 0.67242 0.67704 0.68092 0.70873 0.70974 0.76186 0.92409 0.93692 0.94618 0.95523 0.96450 0.96574 0.97489 0.97849 0.99305 1.00117 1.00375 1.00607 1.01438 1.01782 1.02386 1.02865 1.03152 1.04156 1.04475 1.04680 1.05414 1.05749 1.06574 1.06818 1.07089 1.07387 1.08252 1.08412 1.08715 1.09010 1.09536 1.09632 1.10194 1.11096 1.11668 1.12163 1.12562 1.12778 1.13617 1.14655 1.15735 1.16319 1.17290 1.19547 1.22590 1.23892 1.24891 1.25910 1.27146 1.27606 1.28234 1.29108 1.29867 1.30214 1.30479 1.30739 1.31653 1.32421 1.33059 1.33882 1.34449 1.34778 1.35511 1.36031 1.37139 1.37600 1.38648 1.40003 1.40823 1.41776 1.42481 1.43153 1.43420 1.44976 1.46174 1.46333 1.46764 1.47701 1.48322 1.49244 1.50640 1.52237 1.52464 1.53005 1.53523 1.54957 1.55649 1.56069 1.57094 1.57669 1.58280 1.59372 1.60386 1.61585 1.62966 1.63758 1.64493 1.65475 1.67086 1.67564 1.69498 1.70370 1.71610 1.72683 1.72925 1.74310 1.74795 1.75212 1.75615 1.76994 1.77421 1.78694 1.79727 1.80833 1.81334 1.82376 1.83163 1.85766 1.86123 1.90064 2.00872 2.02318 2.02468 2.02953 2.04256 2.04429 2.04892 2.16456 2.18871 2.22572 2.23684 2.24138 2.24862 2.26782 2.27999 2.30029 2.30635 2.31253 2.32490 2.33167 2.34642 2.34776 2.37058 2.38169 2.39280 2.40922 2.41668 2.43603 2.46777 2.47463 2.48472 2.50937 2.51941 2.52175 2.52923 2.53749 2.55364 2.61773 2.64994 2.65097 2.66559 2.68091 2.69983 2.70793 2.71422 2.71939 2.72723 2.73688 2.74062 2.75934 2.77050 2.79778 2.81325 2.81835 2.82974 2.84326 2.85774 2.88926 2.93328 2.93746 3.05574 3.07026 3.07359 3.07935 3.08388 3.09134 3.10377 3.10845 3.11206 3.11450 3.12112 3.12196 3.12588 3.12960 3.13433 3.14208 3.14275 3.14590 3.15057 3.16237 3.16710 3.17254 3.18093 3.18319 3.19576 3.19840 3.20338 3.21574 3.22192 3.23301 3.28789 3.29778 3.30135 3.30496 3.31025 3.31371 3.31780 3.32199 3.32449 3.33751 3.34621 3.36114 3.36467 3.37417 3.38194 3.66657 3.67163 3.68979 3.69220 3.70103 3.71293 3.72312 3.73038 3.74057 3.74929 3.75303 3.76846 3.78001 3.79184 3.79434 3.88531 3.90079 3.90492 3.90843 3.91159 3.91426 3.92924 3.93064 3.93787 3.94327 3.95116 3.95261 3.95809 3.97755 4.00229 4.98528 5.00040 5.00242 5.01025 5.01091 5.01682 5.02546 5.03066 5.03817 5.04201 5.06133 5.06628 5.07191 5.12990 5.18872 5.37351 5.38273 5.39042 5.40128 5.40715 5.41801 5.43651 5.44727 5.45390 5.46137 5.47675 5.51542 5.52005 5.53690 5.55027 5.64947 5.65700 5.66051 5.66403 5.66931 5.67296 5.67321 5.67792 5.68790 5.69744 5.71517 5.73718 5.75313 5.75917 5.77591 49.87440 49.87800 49.88230 49.89951 49.90829 49.91369 49.92412 49.92754 49.93602 49.94540 49.94729 49.95616 49.96180 49.97512 49.99400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.758475 0.432060 0.252272 -0.751413 0.296731 -0.648699 0.334087 0.406037 0.349673 -0.757756 0.298685 -0.652996 0.411631 -0.682783 0.364174 0.343403 -0.634089 0.344174 0.342294 -0.641470 0.335858 0.334786 -0.752793 0.304344 0.403296 -0.644860 0.368690 0.335743 -0.847767 0.477809 0.393164 -0.759022 0.309095 0.388881 -0.838524 0.405917 0.435963 -0.760005 0.405727 0.305055 -0.621713 0.319720 0.418062 0.347913 0.287123 -0.00000 -1.2344 -0.5237 -0.5672 1.4559 -91.0441 -82.7564 -104.7897 0.0966 3.5407 0.8980 1.8193 10.1070 -11.9263 0.0966 3.5407 0.8980 -83.1334 -12.1805 -14.3286 -29.6978 3.3769 -8.6107 54.2163 -0.3795 10.3277 -7.8082 -3107.6877 -2180.2040 -1063.8574 -52.2689 57.4159 26.1851 -15.5867 5.5436 9.4622 -853.2686 -517.0645 -839.2628 30.8686 -7.9852 8.6666 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.1740558 RMSD=3.505e-09 Dipole=0.1717412,0.4723153,0.2748358 Quadrupole=7.4778044,0.6915886,-8.169393,0.5183532,0.3594355,3.7247201 PG=C01 [X(H30O15)] 0 2.3724166297 3.0214818846 0.1722034934 0 -1.58184657 3.4319769348 0.2826872067 0 -0.0305324328 3.9119348792 1.8487446335 0 3.6320509235 -0.7952650206 -0.2677761412 0 4.5576241008 -0.9419594861 -0.4851918339 0 2.4849942402 0.9872859167 -1.8524125634 0 2.4781826518 1.8274726219 -1.3620743215 0 3.2748834668 -0.144916228 -0.939291358 0 1.5503730837 0.6884387639 -1.8423744607 0 -2.472562567 3.0681624107 0.051265754 0 -3.0646541356 3.8228602477 -0.0200371837 0 -0.0973302367 3.9919840718 0.8920536654 0 0.769150626 3.6819978029 0.5453214737 0 -2.4644789964 0.9179064223 -1.7988948685 0 -2.5257027732 1.7356340995 -1.2733928338 0 -3.0095452178 0.2629113394 -1.3254375296 0 -1.950428085 -3.087032977 -0.1689497497 0 -1.3599621051 -3.075989827 -0.9446804483 0 -1.3443014912 -3.1302242382 0.5937940813 0 -2.5323909766 0.7811245642 1.746143685 0 -2.6384947183 1.6250201022 1.273347293 0 -3.045638755 0.1366854945 1.2239661388 0 -3.634922765 -1.0375927617 -0.1092855899 0 -4.5290565034 -1.3912943365 -0.1306605434 0 -3.0212574429 -1.8240979704 -0.1328145414 0 2.0067833494 -3.0845962021 -0.113633857 0 2.6130184469 -2.3197215775 -0.1705229648 0 1.4729850224 -3.0627327918 -0.9291567073 0 -0.0076450289 -0.0745916986 -1.400333616 0 -0.8817415804 0.336143139 -1.6309377418 0 0.0033335818 -0.1132503435 -0.415415991 0 0.1391851406 -2.9033606658 1.7299108601 0 0.3058662999 -3.42376342 2.5210427708 0 0.9159058301 -3.0346582658 1.1135691521 0 -0.0236790565 -0.1650497684 1.3686493043 0 -0.0327512281 -1.0997694588 1.657253046 0 -0.9062000356 0.2158834018 1.605213347 0 0.0673817123 -2.6355631015 -2.1015865951 0 0.0366981161 -1.6504010089 -1.961276405 0 0.0786091601 -2.7905061218 -3.0506602123 0 2.492983594 0.9005769762 1.7094347861 0 3.008409204 0.2341878524 1.2201242015 0 2.4816616135 2.253132521 0.8099505575 0 1.5758502209 0.5495803327 1.7172170975 0 3.1047013679 3.6256325563 0.3298904082 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3724,3.0215,.1722;-1.5818,3.432,.2827;-.0305,3.9119,1.8487;3.6321,-.7953,-.2678;4.5576,-.942,-.4852;2.485,.9873,-1.8524;2.4782,1.8275,-1.3621;3.2749,-.1449,-.9393;1.5504,.6884,-1.8424;-2.4726,3.0682,.0513;-3.0647,3.8229,-.02;-.0973,3.992,.8921;.7692,3.682,.5453;-2.4645,.9179,-1.7989;-2.5257,1.7356,-1.2734;-3.0095,.2629,-1.3254;-1.9504,-3.087,-.1689;-1.36,-3.076,-.9447;-1.3443,-3.1302,.5938;-2.5324,.7811,1.7461;-2.6385,1.625,1.2733;-3.0456,.1367,1.224;-3.6349,-1.0376,-.1093;-4.5291,-1.3913,-.1307;-3.0213,-1.8241,-.1328;2.0068,-3.0846,-.1136;2.613,-2.3197,-.1705;1.473,-3.0627,-.9292;-.0076,-.0746,-1.4003;-.8817,.3361,-1.6309;.0033,-.1133,-.4154;.1392,-2.9034,1.7299;.3059,-3.4238,2.521;.9159,-3.0347,1.1136;-.0237,-.1651,1.3686;-.0328,-1.0998,1.6573;-.9062,.2159,1.6052;.0674,-2.6356,-2.1016;.0367,-1.6504,-1.9613;.0786,-2.7905,-3.0507;2.493,.9006,1.7094;3.0084,.2342,1.2201;2.4817,2.2531,.81;1.5758,.5496,1.7172;3.1047,3.6256,.3299; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/gas/CONF2/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1451.9748463838 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0482210038 0.000000 3.977048 0.000000 3.062329 2.255986 0.000000 4.043243 6.734784 6.328658 0.000000 4.573420 7.577206 7.075219 0.962016 0.000000 2.872229 5.203303 5.346028 2.646564 3.144372 0.000000 1.947011 4.665138 4.576898 3.067190 3.572500 0.972827 0.000000 3.475046 6.154285 5.929330 1.000727 1.576993 1.655173 2.168824 0.000000 3.190199 4.674793 5.149228 3.002352 3.680177 0.981288 1.545612 2.117540 0.000000 4.846713 0.989592 3.147442 7.231470 8.111251 5.703631 5.295915 6.658695 5.043111 0.000000 5.499173 1.563058 3.564572 8.138447 9.001056 6.495897 6.041993 7.535119 5.868900 0.961886 0.000000 2.749492 1.699625 0.962355 6.178288 6.921647 4.819617 4.049626 5.642658 4.594065 2.683673 3.108943 0.000000 1.773685 2.378797 1.546375 5.376170 6.065927 3.994336 3.161995 4.809162 3.908042 3.336104 3.877826 0.983414 0.000000 5.630792 3.381209 5.309762 6.515133 7.382063 4.950249 5.044604 5.899898 4.021639 2.836681 3.458801 4.721711 4.857151 0.000000 5.266377 2.487937 4.550813 6.733101 7.613428 5.099252 5.005514 6.106955 4.246734 1.879674 2.493568 3.959453 4.236993 0.973950 0.000000 6.230422 3.829800 5.680257 6.808024 7.708423 5.567080 5.706518 6.309475 4.608812 3.170662 3.792142 5.225347 5.428484 0.974822 1.551040 0.000000 7.491150 6.545022 7.532771 6.035399 6.859744 6.253566 6.722240 6.045937 5.413885 6.181226 7.000736 7.394064 7.329807 4.354367 4.980849 3.698827 0.000000 7.235830 6.626409 7.642100 5.529928 6.307380 5.667264 6.240955 5.483887 4.842192 6.323005 7.166245 7.411079 7.240416 4.230939 4.961726 3.743576 0.974951 0.000000 7.199668 6.573865 7.272750 5.564029 6.386348 6.131992 6.558625 5.709578 5.375523 6.323552 7.189005 7.236695 7.132699 4.833955 5.344032 4.239087 0.975209 1.539510 0.000000 5.617261 3.173682 4.008964 6.673921 7.629954 6.177885 5.988465 6.464793 5.436452 2.847232 3.557366 4.119297 4.556009 3.548326 3.166818 3.151322 4.355331 4.846902 4.247130 0.000000 5.317129 2.315816 3.516039 6.895838 7.840024 6.035497 5.759064 6.557171 5.303916 1.898335 2.585528 3.493626 4.046384 3.157366 2.551635 2.957482 4.975651 5.352923 4.974844 0.973116 0.000000 6.227646 3.726612 4.871727 6.905459 7.867293 6.385572 6.329216 6.686403 5.552495 3.208925 3.890474 4.864773 5.251896 3.175806 3.010610 2.552782 3.678595 4.226797 3.736892 0.975394 1.543808 0.000000 7.255581 4.934148 6.428323 7.272740 8.201724 6.677725 6.866450 7.016495 5.733243 4.270139 4.894607 6.230079 6.488367 2.837022 3.205667 1.887176 2.653542 3.166764 3.181253 2.822397 3.161337 1.871829 0.000000 8.197234 5.667526 7.230422 8.183992 9.104689 7.603879 7.808857 7.944106 6.649415 4.914165 5.417021 7.047399 7.366563 3.518223 3.885479 2.544170 3.086474 3.680216 3.700186 3.496923 3.826698 2.523938 0.961788 0.000000 7.257024 5.465425 6.765581 6.733738 7.638179 6.417141 6.714826 6.565931 5.489558 4.926374 5.648251 6.589880 6.718940 3.256442 3.770701 2.403767 1.656196 2.232994 2.246354 3.249101 3.744358 2.384559 0.997862 1.568688 0.000000 6.123690 7.449903 7.546723 2.811813 3.351975 4.453343 5.090112 3.306283 4.175242 7.612370 8.569784 7.450952 6.910337 6.233163 6.717372 6.151246 3.957599 3.467807 3.425245 6.245532 6.758906 6.139446 6.001591 6.751649 5.183668 0.000000 5.357593 7.133325 7.063947 1.836261 2.403900 3.712336 4.317082 2.399760 3.601851 7.412261 8.365998 6.950733 6.319250 6.238174 6.638425 6.294207 4.627506 4.117746 4.111140 6.305878 6.724889 6.324471 6.378430 7.202277 5.656159 0.977645 0.000000 6.248171 7.278861 7.656585 3.200062 3.769587 4.275420 5.011182 3.429372 3.861508 7.356388 8.296268 7.453303 6.939803 5.666176 6.255584 5.595536 3.506888 2.833021 3.203285 6.162427 6.612890 5.940554 5.555547 6.281386 4.729333 0.974934 1.557969 0.000000 4.209898 4.196033 5.142901 3.879361 4.736190 2.746855 3.130280 3.315494 1.790261 4.249690 5.142048 4.669060 4.301273 2.679540 3.103812 3.021742 3.790187 3.323368 3.885883 4.123944 4.118085 4.020074 3.968793 4.877390 3.707996 3.843650 3.663457 3.367976 0.000000 4.588236 3.706251 5.061525 4.848981 5.703769 3.436270 3.685843 4.241147 2.466576 3.581124 4.417839 4.510650 4.319293 1.694614 2.188383 2.150870 3.872678 3.513160 4.144767 3.785146 3.630738 3.587856 3.432577 4.305552 3.389475 4.727287 4.625989 4.193995 0.992938 0.000000 3.972958 3.945729 4.618407 3.695204 4.629599 3.071609 3.284425 3.313380 2.252165 4.058231 5.006180 4.309589 3.989160 3.011212 3.248157 3.169712 3.566695 3.304016 3.454961 3.449949 3.585075 3.470774 3.766302 4.717737 3.486404 3.596356 3.426214 3.335154 0.985737 1.569333 0.000000 6.520547 6.722567 6.818444 4.542569 5.317554 5.785585 6.116540 4.956436 5.258678 6.730391 7.653035 6.950088 6.720644 5.816667 6.135286 5.410632 2.829468 3.070942 1.882275 4.551155 5.331997 4.431813 4.594303 5.247909 3.823997 2.630480 3.173663 2.979104 4.221602 4.778282 3.522158 0.000000 7.164416 7.454856 7.374118 5.074448 5.768383 6.582786 6.882807 5.616032 6.123595 7.480947 8.386361 7.603255 7.389855 6.722111 7.002493 6.275264 3.527083 3.860980 2.554116 5.131984 5.976305 5.058833 5.304928 5.876984 4.546608 3.154310 3.713002 3.660107 5.166472 5.725928 4.435517 0.961505 0.000000 6.299558 6.981870 7.049212 3.781592 4.494167 5.237855 5.675371 4.257889 4.795999 7.060781 8.009712 7.102775 6.742248 5.960891 6.348066 5.677313 3.140616 3.068823 2.321171 5.181805 5.862755 5.075770 5.117977 5.822059 4.303508 1.642722 2.245043 2.117511 3.991823 4.703845 3.421287 1.000206 1.582572 0.000000 4.162540 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8425,-2.5895,.1292;-3.5548,1.3231,.1056;-4.0879,-.2563,-1.4144;1.0824,-3.5608,.1348;1.3204,-4.4733,.3252;-.5949,-2.5539,1.9173;-1.4822,-2.6089,1.5221;.4853,-3.2548,.8773;-.3692,-1.5995,1.8842;-3.2348,2.2381,.305;-4.0189,2.7719,.4648;-4.0669,-.1978,-.4541;-3.6572,-1.0394,-.1525;-.8992,2.387,1.908;-1.7721,2.388,1.476;-.3426,2.9806,1.3712;2.9289,2.1778,-.1566;3.0472,1.5865,.6094;2.9326,1.5783,-.9258;-1.1591,2.4727,-1.6298;-1.9514,2.5143,-1.0662;-.501,3.0316,-1.1761;.7661,3.7042,.0264;1.0527,4.6223,.0181;1.5937,3.1511,-.0429;3.2139,-1.7684,-.2525;2.507,-2.4303,-.1184;3.2425,-1.2395,.566;.2228,.0122,1.3774;-.2237,.8526,1.6608;.1535,.0063,.3941;2.6927,.0844,-2.0455;3.1337,-.0411,-2.8907;2.9483,-.6816,-1.4554;.0063,.041,-1.3845;.9003,.1207,-1.7737;-.4628,.8931,-1.5686;2.8439,.1276,1.7927;1.8498,.0848,1.7617;3.1029,.126,2.7189;-.9007,-2.5476,-1.6325;-.1481,-3.0128,-1.2246;-2.1431,-2.6395,-.59;-.6217,-1.6067,-1.6692;-3.4043,-3.3646,.0312; 0.2919377 0.2823161 0.1913276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 5.09D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 939 939 939 939 939 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.18625279916 -1147.21744705558 -0.031194256422 -1147.21762119595 -0.000174140368 -1147.21772745236 -0.000106256419 -1147.21774732875 -0.000019876385 -1147.21774802857 -0.000000699822 -1147.21774812425 -0.000000095675 -1147.21774813455 -0.000000010302 -1147.21774813447 0.000000000080 -1147.21774813 9 1.143359506450e+03 -5.617978606345e+03 1.875474726381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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6.00357 6.89414 6.90741 6.92285 6.93207 6.93866 6.95854 6.96294 6.98747 6.99354 7.00255 7.01144 7.01488 7.01738 7.02252 7.02822 7.03182 7.03889 7.04064 7.04458 7.05256 7.07144 7.08447 7.08864 7.09463 7.11013 7.12648 7.14164 7.14747 7.15911 7.20358 14.35061 14.36113 14.36337 14.36381 14.37009 14.37325 14.38643 14.39713 14.39898 14.40375 14.40539 14.40850 14.41090 14.41485 14.41894 14.42188 14.42375 14.42788 14.43070 14.43309 14.43378 14.43951 14.44573 14.44670 14.44947 14.45315 14.45562 14.46106 14.46295 14.46793 14.47017 14.47451 14.47754 14.48008 14.48483 14.48728 14.49754 14.49850 14.50579 14.50801 14.51563 14.51722 14.52158 14.53572 14.55844 14.65197 14.66203 14.66428 14.66731 14.66838 14.67772 14.68012 14.68438 14.69131 14.69485 14.70286 14.70405 14.71624 14.72389 14.72587 15.01575 15.02982 15.03569 15.04013 15.04898 15.05191 15.05717 15.06654 15.06865 15.07895 15.08418 15.08696 15.08999 15.09403 15.10100 50.00402 50.01057 50.01711 50.02812 50.02888 50.03086 50.04656 50.05251 50.06206 50.06932 50.07430 50.09326 50.09882 50.11875 50.14934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.802579 0.488741 0.223576 -0.752893 0.254006 -0.706071 0.325859 0.484049 0.391489 -0.735839 0.247650 -0.663807 0.444124 -0.717882 0.366611 0.339043 -0.660669 0.329799 0.335082 -0.675632 0.334710 0.342866 -0.740005 0.256480 0.479453 -0.712133 0.391947 0.333409 -0.951039 0.528949 0.450461 -0.751388 0.266187 0.474591 -0.834628 0.381883 0.454794 -0.747717 0.480735 0.264707 -0.712898 0.320966 0.534225 0.393152 0.245635 -0.00000 -1.1723 -0.5086 -0.5364 1.3859 -90.0818 -82.6142 -103.5303 0.1385 3.2093 0.8499 1.9936 9.4612 -11.4549 0.1385 3.2093 0.8499 -80.4024 -12.4671 -13.7388 -27.9439 3.3566 -7.9588 52.2416 -0.2864 9.8984 -7.1809 -3077.4073 -2186.6075 -1052.3422 -52.0470 52.4418 26.9656 -14.6763 6.0803 8.3782 -849.6812 -517.9555 -827.6547 30.2311 -9.5410 8.9485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2177481 RMSD=6.717e-09 Dipole=0.1675015,0.4489684,0.2601199 Quadrupole=6.9961572,0.8792534,-7.8754106,0.5025387,0.3488926,3.4584642 PG=C01 [X(H30O15)] 0 2.3724166297 3.0214818846 0.1722034934 0 -1.58184657 3.4319769348 0.2826872067 0 -0.0305324328 3.9119348792 1.8487446335 0 3.6320509235 -0.7952650206 -0.2677761412 0 4.5576241008 -0.9419594861 -0.4851918339 0 2.4849942402 0.9872859167 -1.8524125634 0 2.4781826518 1.8274726219 -1.3620743215 0 3.2748834668 -0.144916228 -0.939291358 0 1.5503730837 0.6884387639 -1.8423744607 0 -2.472562567 3.0681624107 0.051265754 0 -3.0646541356 3.8228602477 -0.0200371837 0 -0.0973302367 3.9919840718 0.8920536654 0 0.769150626 3.6819978029 0.5453214737 0 -2.4644789964 0.9179064223 -1.7988948685 0 -2.5257027732 1.7356340995 -1.2733928338 0 -3.0095452178 0.2629113394 -1.3254375296 0 -1.950428085 -3.087032977 -0.1689497497 0 -1.3599621051 -3.075989827 -0.9446804483 0 -1.3443014912 -3.1302242382 0.5937940813 0 -2.5323909766 0.7811245642 1.746143685 0 -2.6384947183 1.6250201022 1.273347293 0 -3.045638755 0.1366854945 1.2239661388 0 -3.634922765 -1.0375927617 -0.1092855899 0 -4.5290565034 -1.3912943365 -0.1306605434 0 -3.0212574429 -1.8240979704 -0.1328145414 0 2.0067833494 -3.0845962021 -0.113633857 0 2.6130184469 -2.3197215775 -0.1705229648 0 1.4729850224 -3.0627327918 -0.9291567073 0 -0.0076450289 -0.0745916986 -1.400333616 0 -0.8817415804 0.336143139 -1.6309377418 0 0.0033335818 -0.1132503435 -0.415415991 0 0.1391851406 -2.9033606658 1.7299108601 0 0.3058662999 -3.42376342 2.5210427708 0 0.9159058301 -3.0346582658 1.1135691521 0 -0.0236790565 -0.1650497684 1.3686493043 0 -0.0327512281 -1.0997694588 1.657253046 0 -0.9062000356 0.2158834018 1.605213347 0 0.0673817123 -2.6355631015 -2.1015865951 0 0.0366981161 -1.6504010089 -1.961276405 0 0.0786091601 -2.7905061218 -3.0506602123 0 2.492983594 0.9005769762 1.7094347861 0 3.008409204 0.2341878524 1.2201242015 0 2.4816616135 2.253132521 0.8099505575 0 1.5758502209 0.5495803327 1.7172170975 0 3.1047013679 3.6256325563 0.3298904082