Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF4 gas EM64L-G16RevC.01 4-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1918,-1.0628,-1.0744;1.5625,-1.8887,1.461;1.9327,-1.1539,-1.6851;-2.2055,-2.3302,-1.359;-2.4131,-3.1825,-1.7452;1.0432,.8407,2.7586;1.1814,.9501,3.7012;-2.282,-2.4288,-.3681;1.9204,1.0371,2.3123;.6377,-1.6093,1.5658;.6934,-.7754,2.0744;2.8955,-1.0007,-1.6672;2.9773,-.0337,-1.6781;3.3019,1.1295,1.5212;3.5287,.1968,1.3612;3.1429,1.5024,.635;-3.5796,.2208,-1.5087;-3.2165,-.6656,-1.6513;-3.5278,.3394,-.5445;3.3915,-1.6118,.8312;3.267,-1.4454,-.145;4.1286,-2.2187,.9156;-3.0604,.3099,1.2825;-3.7513,.6469,1.8556;-2.2956,.9621,1.3452;-2.0717,2.0927,-2.6759;-2.69,1.4341,-2.2718;-2.0456,1.8882,-3.6115;-1.0985,1.9765,1.366;-.3768,1.6812,1.9474;-.7085,1.9852,.4682;-2.2398,-2.3246,1.2554;-1.3135,-2.3049,1.532;-2.5742,-1.4182,1.4089;2.645,1.8287,-1.1327;2.9883,2.5961,-1.5929;1.6552,1.878,-1.1863;.0201,1.6229,-1.1338;-.0047,.638,-1.1443;-.5973,-1.569,-1.3539;-.6721,1.9047,-1.7846;.3015,-1.2513,-.1156; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520693/Gau-2653257.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520693/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF4/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 14H2O CONF4 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.8472 1.7135 0.9783 0.9833 0.9718 1.954 0.9751 0.9585 0.9987 1.7793 0.9589 1.0037 1.7895 1.8387 1.6274 1.5946 0.9784 1.7517 0.9704 1.6287 1.9689 0.9732 0.9745 1.8896 1.8653 0.9684 0.9728 1.6869 1.8861 0.9981 0.9586 0.9589 1.0071 1.7996 1.5693 0.9897 0.9579 1.6699 0.9726 0.9788 1.7968 0.9669 0.9783 0.9584 0.9924 1.6558 0.9853 0.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 14 18 18 19 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 20 12 8 40 40 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 20 19 27 27 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 98.2557 129.8059 101.99 114.1738 104.0581 105.6243 152.2238 156.4614 107.1849 125.2605 96.2352 106.7804 120.4693 119.529 100.2308 112.9122 95.3474 104.3025 97.9238 109.6149 103.8656 101.5023 105.2712 157.6911 103.1811 109.3909 104.7882 161.1773 103.7425 113.2033 109.425 96.5032 102.8318 126.9901 97.1152 121.6971 106.7111 113.2599 103.7861 98.6264 106.3992 119.3575 114.3556 105.8851 103.3375 118.3193 112.191 107.3124 104.8005 108.1507 101.9446 105.2933 92.9798 124.3302 101.558 119.9688 109.0281 106.9499 113.4316 101.5914 104.1785 100.286 128.6932 105.045 162.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 6 6 14 17 12 23 17 6 29 23 35 1 26 1 4 6 6 14 17 12 23 17 6 29 23 35 1 26 1 8 9 11 16 19 21 25 27 30 31 34 37 39 41 42 8 9 11 16 19 21 25 27 30 31 34 37 39 41 42 32 14 10 35 23 20 29 26 29 38 32 38 38 38 10 32 14 10 35 23 20 29 26 29 38 32 38 38 38 10 1 1 13 5 1 4 1 1 1 2 1 2 6 4 8 1 1 13 5 1 4 1 1 1 2 1 2 6 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.3416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.701 168.6248 167.1786 166.7047 175.505 178.1357 173.2236 167.2901 169.2633 167.9278 167.5972 175.0527 167.3878 183.8367 174.4345 185.6364 177.8068 184.4676 183.498 188.1325 177.8761 181.0508 179.6195 174.2063 186.8255 182.7465 173.0109 187.2612 177.182 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 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 40 40 5 8 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 16 9 9 9 15 15 15 14 14 14 18 18 18 27 27 27 18 18 19 19 19 19 24 24 34 34 19 19 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 32 32 32 32 40 40 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 15 15 35 35 35 35 35 35 20 20 20 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 11 42 15 21 22 13 21 33 34 33 34 1 1 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 20 20 13 36 37 13 36 37 2 21 22 24 25 34 24 25 34 28 41 28 41 30 31 30 31 30 31 8 33 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 41 63.9371 -164.797 -42.4268 -11.0657 96.6306 -112.1508 -4.4545 125.8752 -126.4286 -133.1626 -17.8429 116.7242 85.8379 -158.8424 -24.2753 -29.4411 85.8787 -139.5543 158.7572 -75.8667 37.8366 -60.1059 52.5539 43.3827 -55.466 -178.2042 -61.3855 47.7064 105.2008 -145.8319 -24.1492 84.8181 -142.886 -26.7031 -83.9198 175.1594 30.9156 -70.0052 144.8133 43.8925 101.1403 -149.0928 -23.6524 86.1146 -121.8593 -12.0924 -91.0898 156.9729 139.3725 27.4352 37.7355 -74.2017 50.4594 -55.8189 -5.6148 -102.7723 130.9314 101.203 4.0455 -122.2508 56.2598 -173.8537 -53.8534 51.6114 -62.8767 -104.0153 123.4967 -2.1475 2.2443 -130.2436 104.1121 -40.8268 63.0297 177.7169 -135.8354 107.6537 -8.734 107.0794 -9.4316 -125.8192 59.169 -64.3669 172.7796 49.2437 -139.6016 -25.3151 100.9423 -144.7712 -34.1772 80.1093 10.9388 120.8605 132.9155 -117.1628 -96.1533 13.7684 -58.8283 160.2683 44.5565 -172.6681 46.4285 -69.2833 -149.1121 -44.3438 63.6559 -33.0085 71.7597 179.7595 120.7847 15.5411 -101.0909 26.271 -78.9726 164.3953 -107.3199 147.4365 30.8044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1304.3924499325 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.40D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 24 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00258 0.00319 0.00380 0.00447 0.00468 0.00476 0.00538 0.00594 0.00661 0.00760 0.00787 0.00841 0.01016 0.01079 0.01203 0.01250 0.01438 0.01667 0.01735 0.01878 0.01961 0.02248 0.02340 0.02661 0.02734 0.02827 0.03000 0.03084 0.03235 0.03429 0.03535 0.03705 0.03818 0.04064 0.04080 0.04124 0.04281 0.04409 0.04491 0.04555 0.04671 0.04684 0.04788 0.04883 0.05023 0.05108 0.05276 0.05356 0.05412 0.05577 0.05598 0.05683 0.05695 0.05892 0.05931 0.06031 0.06183 0.06284 0.06479 0.06534 0.06661 0.06860 0.06984 0.07060 0.07245 0.07472 0.07487 0.07693 0.07751 0.07942 0.08025 0.08113 0.08327 0.08496 0.08626 0.08856 0.09115 0.09249 0.09606 0.10085 0.10306 0.10612 0.11141 0.11400 0.12342 0.12677 0.13598 0.14468 0.15470 0.17424 0.21398 0.38404 0.39534 0.40556 0.44820 0.45051 0.45847 0.46731 0.46799 0.47710 0.48166 0.48548 0.48648 0.49338 0.50003 0.50980 0.51435 0.51561 0.51967 0.52220 0.53669 0.53970 0.55075 0.55731 0.55756 0.55782 0.55827 0.55942 0.65190 -2.94074242e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 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1.80231 1.67834 1.86172 2.13643 1.91110 1.87027 1.83735 2.31560 2.00933 1.93744 1.84044 1.93887 1.82423 1.84320 1.56213 2.17321 1.77817 2.11433 1.93072 1.86866 1.95615 1.75518 1.81347 1.78046 2.26046 1.83113 2.79717 2.93448 2.96708 2.91014 2.94873 2.91756 3.03748 3.06115 3.02314 2.95851 2.98281 2.91855 2.87051 2.99062 2.85760 3.24424 2.99857 3.23561 3.11620 3.18686 3.15879 3.35019 3.12056 3.23264 3.10171 3.03322 3.26537 3.20247 3.03480 3.31121 3.07480 1.21850 -2.78059 -0.62866 -0.24397 1.67402 -1.95012 -0.03214 2.16422 -2.20098 -2.28472 -0.30099 2.10014 1.52741 -2.77204 -0.37092 -0.48713 1.49660 -2.38546 2.67332 -1.45424 0.54637 -1.20351 0.87036 0.81313 -0.85532 -3.04296 -1.16094 0.83061 1.92362 -2.42565 -0.39697 1.53695 -2.46143 -0.41175 -1.46129 3.01258 0.56029 -1.24903 2.51099 0.70167 1.81776 -2.50346 -0.45150 1.51047 -2.04435 -0.08238 -1.55692 2.65721 2.45937 0.39032 0.76196 -1.30710 0.90974 -1.00913 -0.19811 -1.81620 2.22819 1.69386 0.07578 -2.16301 0.96751 -3.07396 -0.96953 0.94350 -1.14525 -1.88335 2.12036 -0.11385 0.05415 -2.22532 1.82365 -0.66347 1.15583 -3.12415 -2.35953 1.86807 -0.06253 1.77632 -0.27926 -2.20986 1.46005 -1.06355 -2.76833 0.99126 -2.41611 -0.34661 1.69801 -2.51567 -0.66584 1.40367 0.08042 2.06794 2.28903 -2.00663 -1.74521 0.24231 -1.09156 2.75735 0.68126 2.96684 0.53256 -1.54353 -2.64707 -0.79452 1.08180 -0.52309 1.32946 -3.07741 2.03692 0.22047 -1.84901 0.45669 -1.35976 2.85394 -1.93647 2.53027 0.46078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.001200 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.430799e-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 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.847 1.7539 0.9776 0.983 0.976 1.9055 0.9774 0.9615 0.9976 1.834 0.9618 0.9996 1.8287 1.8442 1.667 1.6438 0.9787 1.7912 0.9736 1.6631 1.9396 0.9747 0.9765 1.9011 1.8628 0.9728 0.9756 1.7145 1.8799 0.9984 0.9618 0.962 1.0017 1.842 1.6291 0.9893 0.9602 1.741 0.9746 0.9795 1.8331 0.9727 0.9781 0.9618 0.9927 1.6993 0.9848 0.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 14 18 18 19 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 20 12 8 40 40 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 20 19 27 27 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 95.4822 130.8426 101.9739 115.4932 104.2112 105.7052 155.129 156.5528 107.5955 128.7516 95.1001 107.2891 126.151 120.611 97.6899 111.6592 90.9078 104.7099 99.4755 114.7497 104.1739 103.4179 109.1869 158.8127 105.7316 112.7961 105.4497 161.8486 104.2399 117.2261 111.6025 92.8079 103.9319 127.7097 94.718 124.5377 107.29 117.1626 103.2557 96.159 106.6607 122.4245 109.4795 107.154 105.2504 132.6664 115.1443 111.0261 105.4532 111.0793 104.5346 105.6074 89.4722 124.5437 101.8675 121.1403 110.6376 107.0677 112.0552 100.5621 103.8951 102.0222 129.5357 104.9191 160.2489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 6 6 14 17 12 23 17 6 29 23 35 1 26 1 4 6 6 14 17 12 23 17 6 29 23 35 1 26 8 9 11 16 19 21 25 27 30 31 34 37 39 41 42 8 9 11 16 19 21 25 27 30 31 34 37 39 41 32 14 10 35 23 20 29 26 29 38 32 38 38 38 10 32 14 10 35 23 20 29 26 29 38 32 38 38 38 1 1 13 5 1 4 1 1 1 2 1 2 6 4 8 1 1 13 5 1 4 1 1 1 2 1 2 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.1624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.0154 166.7251 168.9357 167.1594 174.0368 175.3852 173.2089 169.4886 170.9241 167.2423 164.4819 171.347 163.7496 185.8663 171.8137 185.3868 178.5418 182.5522 180.9647 191.961 178.8083 185.2 177.7194 173.7728 187.1157 183.4918 173.8835 189.7158 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 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 40 40 5 8 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 16 9 9 9 15 15 15 14 14 14 18 18 18 27 27 27 18 18 19 19 19 19 24 24 34 34 19 19 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 32 32 32 32 40 40 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 15 15 35 35 35 35 35 35 20 20 20 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 11 42 15 21 22 13 21 33 34 33 34 1 1 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 20 20 13 36 37 13 36 37 2 21 22 24 25 34 24 25 34 28 41 28 41 30 31 30 31 30 31 8 33 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 69.8709 -159.246 -35.94 -14.0135 95.8892 -111.7488 -1.8461 123.9767 -126.1206 -130.8799 -17.2443 120.3651 87.528 -158.8364 -21.2271 -27.9033 85.7324 -136.6583 153.1841 -83.3035 31.3167 -69.0157 49.8427 46.6102 -48.9571 -174.3275 -66.58 47.5453 110.2413 -138.9464 -22.7734 88.0389 -141.0324 -23.5937 -83.6749 172.6431 32.1454 -71.5366 143.9048 40.2229 104.1611 -143.4152 -25.881 86.5427 -117.1174 -4.6937 -89.2111 152.2137 140.9035 22.3282 43.6712 -74.904 52.1328 -57.8232 -11.3697 -104.0669 127.6818 97.0292 4.3321 -123.9193 55.457 -176.1166 -55.5348 54.0398 -65.6612 -107.925 121.4528 -6.5621 3.0837 -127.5385 104.4465 -37.9837 66.2528 -178.9866 -135.2035 107.033 -3.5614 101.7287 -16.0348 -126.6292 83.629 -60.9216 -158.6118 56.8377 -138.4588 -19.8561 97.2473 -144.15 -38.1865 80.4162 4.6167 118.4916 131.1859 -114.9391 -99.9718 13.9032 -62.5483 158.0264 39.0256 170.0257 30.6004 -88.4004 -151.6889 -45.5394 61.9653 -29.9557 76.1938 -176.3015 116.695 12.6219 -105.9825 26.188 -77.885 163.5106 -110.9406 144.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0456286296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1918,-1.0628,-1.0744;1.5625,-1.8887,1.461;1.9327,-1.1539,-1.6851;-2.2055,-2.3302,-1.359;-2.4131,-3.1825,-1.7452;1.0432,.8407,2.7586;1.1815,.9501,3.7012;-2.282,-2.4288,-.3681;1.9204,1.0371,2.3123;.6377,-1.6093,1.5658;.6933,-.7754,2.0744;2.8955,-1.0007,-1.6672;2.9773,-.0337,-1.6781;3.3019,1.1295,1.5212;3.5287,.1968,1.3612;3.1429,1.5024,.635;-3.5796,.2208,-1.5087;-3.2165,-.6656,-1.6513;-3.5278,.3394,-.5445;3.3915,-1.6118,.8312;3.267,-1.4454,-.145;4.1286,-2.2187,.9156;-3.0604,.3099,1.2825;-3.7513,.6469,1.8556;-2.2956,.9621,1.3452;-2.0717,2.0927,-2.6759;-2.69,1.434,-2.2718;-2.0456,1.8882,-3.6114;-1.0985,1.9765,1.366;-.3768,1.6812,1.9474;-.7085,1.9853,.4682;-2.2398,-2.3246,1.2554;-1.3135,-2.3049,1.532;-2.5742,-1.4182,1.4089;2.645,1.8287,-1.1327;2.9883,2.5961,-1.5929;1.6552,1.878,-1.1863;.0201,1.6229,-1.1338;-.0047,.638,-1.1443;-.5973,-1.569,-1.3539;-.6721,1.9047,-1.7846;.3015,-1.2513,-.1156; 0.000000 2.998239 0.000000 1.847152 3.251865 0.000000 2.726608 4.727059 4.314482 0.000000 3.424697 5.268672 4.796309 0.958469 0.000000 4.363507 3.066473 4.951389 6.128840 6.958141 0.000000 5.276094 3.636273 5.831188 6.916388 7.724083 0.958879 0.000000 2.912796 4.291534 4.595991 0.998703 1.575343 5.614439 6.322225 0.000000 4.343695 3.068148 4.558501 6.468417 7.283392 1.003710 1.575628 6.071002 0.000000 2.732863 0.971780 3.528852 4.142213 4.769177 2.754929 3.377256 3.596663 3.034201 0.000000 3.201476 1.539911 3.976583 4.754882 5.480282 1.789456 2.421107 4.189505 2.201729 0.978373 0.000000 2.768633 3.514394 0.975093 5.280440 5.740003 5.139042 5.963448 5.525706 4.576009 3.990063 4.347425 0.000000 3.030278 3.911091 1.531705 5.677802 6.243058 4.918385 5.755853 5.925591 4.264663 4.298790 4.455154 0.970449 0.000000 4.606074 3.484055 4.167607 7.113089 7.869137 2.591606 3.046396 6.885483 1.594587 3.821116 3.277056 3.856002 3.419684 0.000000 4.319002 2.867962 3.694772 6.831269 7.508272 2.923296 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0.3989737 0.2529174 0.2360345 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= 489 489 489 489 489 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.66D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 485 485 488 489 MxSgAt= 42 MxSgA2= 42. 1 7.53662387e-01 -3.62416346e-01 -4.59568678e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001780781 0.000434992 -0.001203441 0.002887901 -0.000637801 0.000486934 -0.002782626 -0.000104974 -0.000953881 -0.000427340 0.003317151 -0.001599002 -0.001021983 -0.002748126 -0.001621826 -0.002668150 -0.000406476 -0.001378043 0.000281101 0.000719846 0.003294952 -0.000528247 -0.001570411 0.000835347 0.000581330 0.000557209 0.001149188 -0.003493438 -0.001326103 -0.001877644 0.000154182 0.001366148 0.001838904 0.001247019 -0.001022556 0.000146959 0.000205024 0.003457596 -0.000736275 0.000027179 0.001039319 0.000694609 0.001000830 -0.002655485 -0.000498518 0.000448185 0.001081290 -0.002755891 -0.000774515 0.002125841 -0.001438543 0.001242463 -0.004080095 -0.000454004 -0.000218024 -0.000338663 0.003506163 -0.002454410 0.001547315 0.002961002 0.001082442 -0.000937279 -0.001733454 0.002504114 -0.002333024 0.000608815 -0.000849453 -0.002396418 -0.002600145 -0.002524976 0.001151668 0.002259524 -0.000451647 0.000626327 0.000849195 0.000761738 0.001941943 0.000926231 -0.001490950 -0.000983772 -0.000382954 -0.000691518 0.000325228 -0.003848390 -0.001249610 0.001141776 0.000595301 0.002462268 -0.000438017 0.001476734 0.001626416 0.000637958 -0.001919125 -0.001069901 -0.001090071 -0.000752599 0.004101431 0.000245790 0.001980475 -0.000435998 0.002082752 0.000976897 0.002447922 -0.003568426 0.002352743 0.001316770 0.002744449 -0.001723727 -0.001957477 0.001403223 -0.000957962 -0.000144368 0.001219620 0.001283760 -0.000103632 -0.000975876 -0.001060265 -0.001067437 -0.000473553 -0.000654339 0.000756639 0.000264721 0.000395481 -0.000510034 -0.001345035 0.001530814 0.004101431 0.001683071 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.69629875737 -1070.69630005239 -0.000001295018 -1070.69630001598 0.000000036416 -1070.69630009499 -0.000000079018 -1070.69630009536 -0.000000000363 -1070.69630009553 -0.000000000176 -1070.69630010 6 1.067237863806e+03 -5.125814735275e+03 1.691401046553e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24966.700S Tue Nov 5 00:10:53 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.805038 0.354618 0.340259 -0.770714 0.306757 -0.791054 0.303031 0.402383 0.419328 -0.725011 0.392509 -0.609985 0.327783 -0.635416 0.336598 0.367281 -0.644024 0.340755 0.339660 -0.782585 0.413403 0.305937 -0.794734 0.288595 0.462386 -0.695343 0.414218 0.265472 -0.700316 0.372558 0.364294 -0.635321 0.336503 0.356565 -0.758878 0.309831 0.399167 -0.886848 0.420288 0.418937 0.493648 0.382501 -0.00000 -19.14477 -19.14271 -19.14267 -19.13861 -19.13274 -19.13272 -19.12937 -19.12321 -19.12180 -19.12122 -19.11794 -19.11671 -19.11073 -19.10797 -1.04174 -1.03441 -1.03358 -1.03193 -1.02412 -1.02261 -1.01755 -1.01292 -1.00851 -1.00610 -1.00334 -0.99982 -0.99239 -0.99088 -0.56338 -0.56198 -0.55876 -0.55805 -0.54708 -0.54571 -0.54097 -0.53756 -0.53522 -0.53258 -0.52918 -0.52734 -0.52529 -0.51904 -0.46065 -0.44575 -0.44254 -0.42746 -0.42591 -0.42116 -0.40690 -0.40479 -0.39649 -0.39403 -0.38164 -0.37988 -0.37368 -0.35762 -0.34276 -0.34121 -0.33930 -0.33546 -0.33314 -0.33156 -0.33036 -0.32431 -0.32282 -0.31991 -0.31685 -0.31521 -0.31053 -0.30550 -0.01105 0.01316 0.02104 0.02472 0.03689 0.04174 0.06315 0.07290 0.08113 0.08761 0.09393 0.09767 0.10059 0.10430 0.11024 0.11775 0.12303 0.13173 0.13673 0.14210 0.14499 0.15074 0.15089 0.16316 0.16466 0.16728 0.16878 0.17684 0.18134 0.18566 0.18849 0.19272 0.20082 0.20136 0.20471 0.21274 0.21574 0.22281 0.22885 0.23078 0.23204 0.23280 0.23674 0.24267 0.24581 0.24816 0.25297 0.25736 0.26032 0.26123 0.26310 0.26447 0.27081 0.27421 0.27697 0.28046 0.28161 0.28207 0.28991 0.29274 0.29406 0.29901 0.29941 0.30957 0.31402 0.31982 0.32770 0.33434 0.34739 0.35422 0.37137 0.37769 0.40345 0.43007 0.43606 0.43963 0.44251 0.44698 0.45879 0.47235 0.48240 0.50025 0.50853 0.51159 0.52303 0.52658 0.53783 0.54330 0.54841 0.55109 0.56139 0.56435 0.57093 0.57881 0.58120 0.58653 0.59530 0.60255 0.60515 0.61521 0.62127 0.63612 0.64156 0.64775 0.65999 0.66484 0.67121 0.67450 0.68100 0.69820 0.70858 0.71144 0.93180 0.93685 0.94613 0.95459 0.96077 0.96434 0.97163 0.97688 0.98216 0.99732 1.00237 1.00500 1.01477 1.02258 1.02523 1.02673 1.03255 1.03428 1.03838 1.04939 1.05525 1.05716 1.06445 1.06700 1.07073 1.07558 1.08350 1.08924 1.09194 1.09332 1.10343 1.10445 1.11006 1.12589 1.12681 1.13690 1.14747 1.15011 1.16161 1.17125 1.19917 1.20555 1.23278 1.24789 1.26465 1.26827 1.27385 1.28193 1.29234 1.29734 1.30641 1.31541 1.32183 1.32460 1.33147 1.34494 1.35087 1.36048 1.36807 1.37544 1.37790 1.38892 1.39880 1.40896 1.40957 1.41994 1.42997 1.43311 1.43976 1.45400 1.46256 1.47340 1.47664 1.49004 1.50024 1.51027 1.52179 1.52915 1.53418 1.54223 1.55328 1.56179 1.57042 1.57496 1.59019 1.59621 1.60592 1.61313 1.61963 1.64550 1.65223 1.65583 1.68203 1.68628 1.69550 1.69767 1.72343 1.72840 1.74249 1.75614 1.76042 1.76467 1.77411 1.78665 1.80169 1.81037 1.82122 1.82780 1.83794 1.84969 1.87605 1.89399 2.02278 2.02693 2.03340 2.03591 2.03741 2.04427 2.16771 2.18670 2.18869 2.22237 2.22697 2.25235 2.26753 2.27881 2.29658 2.30333 2.30946 2.31535 2.33732 2.35134 2.36555 2.37136 2.37848 2.39242 2.40341 2.41778 2.43061 2.45454 2.48258 2.50126 2.50999 2.51522 2.52837 2.55039 2.61937 2.62431 2.64530 2.64896 2.66895 2.67210 2.69792 2.70066 2.71213 2.71970 2.73539 2.73995 2.76200 2.76934 2.79438 2.81889 2.82525 2.84789 2.87149 2.87792 2.88617 2.89965 3.05366 3.06357 3.06866 3.07453 3.07777 3.09180 3.10377 3.10997 3.11541 3.11974 3.12109 3.12822 3.13248 3.13870 3.14200 3.14497 3.14524 3.15325 3.15627 3.15838 3.17648 3.18200 3.18390 3.19998 3.20471 3.21347 3.21711 3.22973 3.29965 3.30089 3.30574 3.31301 3.31584 3.31933 3.32828 3.33944 3.34165 3.35190 3.35407 3.36509 3.38188 3.39440 3.65486 3.66873 3.68016 3.70080 3.70810 3.71492 3.74360 3.74690 3.75058 3.75935 3.76263 3.76945 3.77324 3.78842 3.89192 3.89589 3.89917 3.90533 3.90959 3.92002 3.92254 3.93241 3.93965 3.94231 3.95033 3.96475 3.98335 3.99455 4.98049 4.99603 5.00197 5.00859 5.01215 5.02167 5.02884 5.03023 5.03178 5.04050 5.04980 5.08011 5.12252 5.14893 5.37913 5.39352 5.39839 5.40014 5.41317 5.42132 5.44721 5.45712 5.46102 5.48151 5.49553 5.50067 5.52263 5.55795 5.64156 5.65055 5.66062 5.66290 5.67340 5.67840 5.68282 5.68378 5.68530 5.71342 5.73756 5.74980 5.76175 5.78344 49.88277 49.89540 49.90219 49.90378 49.90917 49.91692 49.92642 49.93024 49.93802 49.94384 49.95594 49.95796 49.96260 49.97754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.784094 0.372706 0.337244 -0.760498 0.309996 -0.772143 0.306549 0.389107 0.405367 -0.739358 0.376635 -0.629537 0.337148 -0.646146 0.332327 0.372660 -0.665628 0.352718 0.350282 -0.769403 0.407444 0.313311 -0.774674 0.292432 0.438854 -0.703024 0.404733 0.282508 -0.703178 0.378761 0.359292 -0.647194 0.347963 0.354790 -0.746919 0.314506 0.384082 -0.809995 0.384787 0.417665 0.450103 0.377821 -0.00000 6.91851959e-01 -2.24651094e-01 -2.67226001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7585 -0.5710 -0.6792 1.9697 -91.6624 -85.0805 -87.4240 -1.8656 3.7119 -4.4746 -3.6068 2.9751 0.6317 -1.8656 3.7119 -4.4746 30.4247 81.3034 8.4505 33.2216 -24.0861 -20.8795 -31.7122 -56.8665 -5.6432 20.9571 -3399.3684 -1525.8130 -1246.9147 -55.0640 -158.1655 -57.5392 -55.3763 141.8822 -25.1021 -635.2254 -634.9797 -441.1545 2.7565 58.4463 -8.0697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.6963001 9.052E-9 2.178E-5 -3.6520578,-1.9306409,5.5826986,1.1008872,1.037617,-0.5954289 C01 [X(H28O14)] 0.6894526 -0.3303296 0.1267849 0.000033651 0.000021609 0.000009143 -0.000014215 -0.000004862 -0.000018594 0.000002104 -0.000048939 0.000005096 -0.000035947 -0.000029018 0.000053284 0.000027172 0.000022706 -0.000011046 0.000044826 0.000023650 -0.000011680 -0.000024763 -0.000017911 -0.000011791 -0.000009334 0.000015276 -0.000064735 -0.000038634 0.000009463 -0.000000401 0.000010275 -0.000002233 0.000028676 -0.000011673 -0.000007794 -0.000007607 -0.000027405 0.000036743 0.000017783 0.000021747 0.000009379 -0.000006564 0.000004698 -0.000031177 -0.000015816 0.000013361 0.000027326 0.000026836 -0.000024273 -0.000004054 0.000025186 0.000022790 -0.000009930 -0.000008137 -0.000007754 0.000003412 0.000015794 -0.000001073 -0.000011226 -0.000016660 0.000031693 0.000007826 -0.000011188 -0.000010808 -0.000006577 -0.000022625 -0.000017129 -0.000005115 0.000000898 0.000025526 0.000081015 0.000030200 0.000002435 -0.000020258 -0.000015747 -0.000030347 -0.000041259 -0.000009190 0.000033183 -0.000018891 -0.000000388 -0.000006121 0.000017813 -0.000013837 -0.000010612 -0.000005016 0.000025725 0.000017095 0.000016470 -0.000008619 0.000011721 -0.000004880 0.000005177 -0.000013443 -0.000003040 0.000022027 0.000033413 0.000028703 0.000011122 -0.000029801 0.000005442 0.000005181 0.000011816 -0.000045107 -0.000003363 -0.000002474 -0.000000057 -0.000017221 -0.000003720 -0.000014847 -0.000006312 0.000000826 0.000002205 0.000001820 -0.000008646 -0.000045446 0.000017088 -0.000005790 0.000022175 -0.000011189 0.000002805 0.000021772 0.000020840 -0.000008323 0.000021552 -0.000019303 -0.000008850 -0.000016900 -0.000009863 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1819,-1.0659,-1.1332;1.5589,-1.8299,1.476;1.9439,-1.1187,-1.6847;-2.2263,-2.421,-1.3744;-2.4801,-3.2682,-1.7517;1.0425,.9039,2.8587;1.1621,1.0872,3.7953;-2.2501,-2.5138,-.3814;1.9215,1.0631,2.4103;.6335,-1.5311,1.5593;.681,-.7278,2.1164;2.9084,-.9738,-1.6203;3.0055,-.0052,-1.6353;3.296,1.0537,1.5086;3.5105,.114,1.3635;3.1665,1.4315,.6175;-3.5311,.121,-1.5075;-3.1723,-.7739,-1.6375;-3.5304,.2416,-.5394;3.3646,-1.7181,.8775;3.2827,-1.5372,-.101;4.0631,-2.3695,.9903;-3.1424,.3084,1.2988;-3.827,.6533,1.8799;-2.374,.9491,1.3482;-2.1649,2.1394,-2.6621;-2.7303,1.4105,-2.3047;-2.4035,2.2564,-3.5849;-1.0719,1.9278,1.3213;-.3484,1.6711,1.9218;-.6718,1.9558,.4277;-2.1126,-2.2948,1.2654;-1.1804,-2.2119,1.5307;-2.5123,-1.4175,1.4306;2.7201,1.8488,-1.1422;3.1183,2.6002,-1.5916;1.7364,1.9375,-1.242;.0603,1.6578,-1.2263;.016,.6749,-1.2689;-.594,-1.5862,-1.4212;-.6333,1.9703,-1.8518;.2658,-1.2258,-.167; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF4 gas EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1819,-1.0659,-1.1332;1.5589,-1.8299,1.476;1.9439,-1.1187,-1.6847;-2.2263,-2.421,-1.3744;-2.4801,-3.2682,-1.7517;1.0425,.9039,2.8587;1.1621,1.0872,3.7953;-2.2501,-2.5138,-.3814;1.9215,1.0631,2.4103;.6335,-1.5311,1.5593;.681,-.7278,2.1164;2.9084,-.9738,-1.6203;3.0055,-.0052,-1.6353;3.296,1.0537,1.5086;3.5105,.114,1.3635;3.1665,1.4315,.6175;-3.5311,.121,-1.5075;-3.1723,-.7739,-1.6375;-3.5304,.2416,-.5394;3.3646,-1.7181,.8775;3.2827,-1.5372,-.101;4.0631,-2.3695,.9903;-3.1424,.3084,1.2988;-3.827,.6533,1.8799;-2.374,.9491,1.3482;-2.1649,2.1394,-2.6621;-2.7303,1.4105,-2.3047;-2.4035,2.2564,-3.5849;-1.0719,1.9278,1.3213;-.3484,1.6711,1.9218;-.6718,1.9558,.4277;-2.1126,-2.2948,1.2654;-1.1804,-2.2119,1.5307;-2.5123,-1.4175,1.4306;2.7201,1.8488,-1.1422;3.1183,2.6002,-1.5916;1.7364,1.9375,-1.242;.0603,1.6578,-1.2263;.016,.6749,-1.2689;-.594,-1.5862,-1.4212;-.6333,1.9703,-1.8518;.2658,-1.2258,-.167; Optimization 14H2O CONF4 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 10 12 12 13 14 14 15 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 31 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 40 7 9 11 30 32 14 11 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 38 33 34 36 37 38 39 41 1.847 1.7539 0.9776 0.983 0.976 1.9055 0.9774 0.9615 0.9976 1.834 0.9618 0.9996 1.8287 1.8442 1.667 1.6438 0.9787 1.7912 0.9736 1.6631 1.9396 0.9747 0.9765 1.9011 1.8628 0.9728 0.9756 1.7145 1.8799 0.9984 0.9618 0.962 1.0017 1.842 1.6291 0.9893 0.9602 1.741 0.9746 0.9795 1.8331 0.9727 0.9781 0.9618 0.9927 1.6993 0.9848 0.9849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 11 3 3 13 12 9 9 15 14 18 18 19 2 2 2 15 15 21 19 19 19 24 24 25 27 27 28 25 25 30 8 8 33 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 13 14 14 14 15 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 40 39 40 42 40 42 42 20 12 8 40 40 9 11 30 11 30 30 11 42 42 13 21 21 35 15 16 16 20 19 27 27 15 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 33 34 34 16 36 37 36 37 37 37 39 41 39 41 41 4 95.4822 130.8426 101.9739 115.4932 104.2112 105.7052 155.129 156.5528 107.5955 128.7516 95.1001 107.2891 126.151 120.611 97.6899 111.6592 90.9078 104.7099 99.4755 114.7497 104.1739 103.4179 109.1869 158.8127 105.7316 112.7961 105.4497 161.8486 104.2399 117.2261 111.6025 92.8079 103.9319 127.7097 94.718 124.5377 107.29 117.1626 103.2557 96.159 106.6607 122.4245 109.4795 107.154 105.2504 132.6664 115.1443 111.0261 105.4532 111.0793 104.5346 105.6074 89.4722 124.5437 101.8675 121.1403 110.6376 107.0677 112.0552 100.5621 103.8951 102.0222 129.5357 104.9191 160.2489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 6 6 14 17 12 23 17 6 29 23 35 1 26 1 4 6 6 14 17 12 23 17 6 29 23 35 1 26 1 8 9 11 16 19 21 25 27 30 31 34 37 39 41 42 8 9 11 16 19 21 25 27 30 31 34 37 39 41 42 32 14 10 35 23 20 29 26 29 38 32 38 38 38 10 32 14 10 35 23 20 29 26 29 38 32 38 38 38 10 1 1 13 5 1 4 1 1 1 2 1 2 6 4 8 1 1 13 5 1 4 1 1 1 2 1 2 6 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.1624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.0154 166.7251 168.9357 167.1594 174.0368 175.3852 173.2089 169.4886 170.9241 167.2423 164.4819 171.347 163.7496 185.8663 171.8137 185.3868 178.5418 182.5522 180.9647 191.961 178.8083 185.2 177.7194 173.7728 187.1157 183.4918 173.8835 189.7158 176.1791 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 39 40 42 3 3 39 39 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 10 10 10 1 1 5 5 40 40 5 8 7 7 9 9 30 30 7 7 11 11 30 30 7 7 9 9 11 11 3 21 3 3 3 13 13 13 12 12 12 9 16 9 9 9 15 15 15 14 14 14 18 18 18 27 27 27 18 18 19 19 19 19 24 24 34 34 19 19 24 24 25 25 27 27 27 28 28 28 25 25 25 30 30 30 13 13 13 16 16 16 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 15 15 15 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 20 20 20 12 12 32 32 32 32 40 40 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 13 13 20 20 20 20 20 20 35 35 35 15 15 35 35 35 35 35 35 20 20 20 23 23 23 23 23 23 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 12 12 12 2 11 2 11 2 11 31 37 41 31 37 41 31 37 41 4 4 4 11 42 15 21 22 13 21 33 34 33 34 1 1 2 42 2 42 2 42 15 16 15 16 15 16 25 31 25 31 25 31 35 35 2 15 22 2 15 22 16 36 37 20 20 13 36 37 13 36 37 2 21 22 24 25 34 24 25 34 28 41 28 41 30 31 30 31 30 31 8 33 8 33 8 33 31 37 39 31 37 39 37 39 41 37 39 41 31 39 41 31 39 41 31 39 41 69.8709 -159.246 -35.94 -14.0135 95.8892 -111.7488 -1.8461 123.9767 -126.1206 -130.8799 -17.2443 120.3651 87.528 -158.8364 -21.2271 -27.9033 85.7324 -136.6583 153.1841 -83.3035 31.3167 -69.0157 49.8427 46.6102 -48.9571 -174.3275 -66.58 47.5453 110.2413 -138.9464 -22.7734 88.0389 -141.0324 -23.5937 -83.6749 172.6431 32.1454 -71.5366 143.9048 40.2229 104.1611 -143.4152 -25.881 86.5427 -117.1174 -4.6937 -89.2111 152.2137 140.9035 22.3282 43.6712 -74.904 52.1328 -57.8232 -11.3697 -104.0669 127.6818 97.0292 4.3321 -123.9193 55.457 -176.1166 -55.5348 54.0398 -65.6612 -107.925 121.4528 -6.5621 3.0837 -127.5385 104.4465 -37.9837 66.2528 -178.9866 -135.2035 107.033 -3.5614 101.7287 -16.0348 -126.6292 83.629 -60.9216 -158.6118 56.8377 -138.4588 -19.8561 97.2473 -144.15 -38.1865 80.4162 4.6167 118.4916 131.1859 -114.9391 -99.9718 13.9032 -62.5483 158.0264 39.0256 170.0257 30.6004 -88.4004 -151.6889 -45.5394 61.9653 -29.9557 76.1938 -176.3015 116.695 12.6219 -105.9825 26.188 -77.885 163.5106 -110.9406 144.9863 26.3819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00053 0.00057 0.00062 0.00093 0.00107 0.00122 0.00171 0.00186 0.00210 0.00230 0.00255 0.00277 0.00326 0.00331 0.00334 0.00376 0.00397 0.00436 0.00459 0.00507 0.00542 0.00558 0.00570 0.00607 0.00651 0.00668 0.00689 0.00713 0.00725 0.00767 0.00839 0.00871 0.00910 0.00974 0.00982 0.01003 0.01036 0.01120 0.01145 0.01169 0.01170 0.01207 0.01248 0.01296 0.01319 0.01359 0.01382 0.01413 0.01484 0.01526 0.01529 0.01596 0.01611 0.01652 0.01700 0.01734 0.01814 0.01849 0.01917 0.01953 0.02009 0.02091 0.02128 0.02204 0.02327 0.02386 0.02454 0.02618 0.02634 0.02736 0.02826 0.03016 0.03120 0.03481 0.03797 0.03910 0.03936 0.03995 0.04117 0.04392 0.04670 0.05061 0.05308 0.05646 0.05818 0.06461 0.07544 0.07573 0.10175 0.12002 0.18337 0.32172 0.33149 0.35438 0.39018 0.39494 0.40512 0.41418 0.42120 0.42795 0.43577 0.44047 0.44900 0.45094 0.46069 0.46996 0.47806 0.47975 0.48110 0.48340 0.48463 0.48909 0.48990 0.53989 0.54079 0.54084 0.54096 0.54231 0.54600 Angle between quadratic step and forces= 72.81 degrees. 1 2 3 0.00136055 0.00000483 0.00000000 0.00000499 0.00000160 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.49030 3.31440 1.84733 1.85758 1.84437 3.60093 1.84710 1.81695 1.88527 3.46582 1.81749 1.88890 3.45578 3.48502 3.15019 3.10642 1.84948 3.38490 1.83979 3.14271 3.66528 1.84187 1.84527 3.59260 3.52018 1.83837 1.84355 3.24000 3.55259 1.88676 1.81745 1.81790 1.89290 3.48088 3.07864 1.86942 1.81459 3.28993 1.84182 1.85093 3.46414 1.83818 1.84843 1.81754 1.87585 3.21124 1.86107 1.86128 1.66648 2.28364 1.77978 2.01574 1.81883 1.84490 2.70751 2.73236 1.87790 2.24714 1.65981 1.87255 2.20175 2.10506 1.70501 1.94882 1.58664 1.82753 1.73618 2.00276 1.81818 1.80498 1.90567 2.77180 1.84537 1.96866 1.84045 2.82479 1.81933 2.04598 1.94783 1.61980 1.81395 2.22895 1.65314 2.17359 1.87256 2.04487 1.80215 1.67829 1.86158 2.13671 1.91078 1.87019 1.83697 2.31547 2.00965 1.93777 1.84051 1.93870 1.82447 1.84320 1.56158 2.17370 1.77792 2.11430 1.93099 1.86868 1.95573 1.75514 1.81331 1.78062 2.26082 1.83118 2.79687 2.93499 2.96733 2.90990 2.94848 2.91748 3.03752 3.06105 3.02307 2.95813 2.98319 2.91893 2.87075 2.99057 2.85797 3.24398 2.99871 3.23561 3.11614 3.18614 3.15843 3.35035 3.12079 3.23235 3.10179 3.03291 3.26578 3.20254 3.03484 3.31117 3.07491 1.21948 -2.77937 -0.62727 -0.24458 1.67358 -1.95038 -0.03222 2.16380 -2.20122 -2.28429 -0.30097 2.10077 1.52765 -2.77222 -0.37048 -0.48700 1.49631 -2.38514 2.67357 -1.45392 0.54658 -1.20455 0.86992 0.81350 -0.85446 -3.04259 -1.16204 0.82982 1.92407 -2.42507 -0.39747 1.53657 -2.46148 -0.41179 -1.46040 3.01319 0.56104 -1.24855 2.51161 0.70202 1.81795 -2.50307 -0.45171 1.51045 -2.04408 -0.08192 -1.55703 2.65663 2.45923 0.38970 0.76221 -1.30732 0.90989 -1.00921 -0.19844 -1.81631 2.22847 1.69348 0.07561 -2.16280 0.96791 -3.07381 -0.96926 0.94317 -1.14600 -1.88365 2.11975 -0.11453 0.05382 -2.22597 1.82294 -0.66294 1.15633 -3.12391 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-0.34596 1.69959 -2.51520 -0.66441 1.40398 0.08016 2.06861 2.28776 -2.00699 -1.74592 0.24253 -1.09212 2.75466 0.68091 2.96126 0.52485 -1.54889 -2.64617 -0.79417 1.08243 -0.52337 1.32863 -3.07796 2.03682 0.22021 -1.84789 0.45639 -1.36023 2.85487 -1.93720 2.52937 0.46128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.007930 0.001362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.496426e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1296.5244282303 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0449034086 0.000000 3.047629 0.000000 1.846986 3.262522 0.000000 2.773832 4.775197 4.379822 0.000000 3.509818 5.366572 4.918958 0.961488 0.000000 4.533939 3.106830 5.054314 6.297616 7.146395 0.000000 5.466891 3.747813 5.958797 7.107375 7.937485 0.961776 0.000000 2.928528 4.292560 4.608040 0.997640 1.581037 5.746327 6.484964 0.000000 4.485006 3.061653 4.639977 6.608139 7.446873 0.999563 1.579733 6.163583 0.000000 2.769489 0.976000 3.522844 4.192561 4.865671 2.790140 3.483440 3.612100 3.018714 0.000000 3.305083 1.547752 4.024428 4.848228 5.604282 1.828721 2.518797 4.244985 2.198305 0.978702 0.000000 2.771146 3.484414 0.977442 5.340406 5.858052 5.202805 6.051940 5.524126 4.622604 3.949084 4.357161 0.000000 3.057708 3.886181 1.539244 5.768521 6.383717 4.987610 5.838051 5.957018 4.322387 4.261432 4.472227 0.973574 0.000000 4.601015 3.366556 4.092012 7.133109 7.916501 2.631247 3.127867 6.859871 1.643849 3.711087 3.222018 3.748485 3.330145 0.000000 4.324983 2.756855 3.642201 6.843531 7.551882 2.991715 3.517858 6.567675 2.126277 3.319864 3.046567 3.232549 3.043417 0.974674 0.000000 4.267301 3.736066 3.646720 6.920416 7.719070 3.132514 3.772828 6.775132 2.213506 4.009935 3.617594 3.295482 2.676834 0.976477 1.552603 0.000000 3.916023 6.214154 5.616349 2.860417 3.556844 6.371400 7.146954 3.138710 6.779934 5.429437 5.620925 6.532833 6.539019 7.521667 7.604374 7.147758 0.000000 3.404512 5.761427 5.128051 1.917614 2.591155 6.387165 7.194845 2.335764 6.760643 5.027679 5.379775 6.084035 6.225460 7.421390 7.379344 7.080219 0.972825 0.000000 3.980408 5.852739 5.755863 3.080126 3.858927 5.735675 6.443953 3.042434 6.252961 4.988539 5.072391 6.641060 6.631738 7.173132 7.294652 6.899502 0.975567 1.537863 0.000000 3.820655 1.905531 2.990358 6.068201 6.593548 4.023938 4.608044 5.808773 3.488065 2.821037 3.117231 2.645929 3.062176 2.843552 1.901123 3.166505 7.524635 7.067362 7.306748 0.000000 3.301861 2.354581 2.115550 5.722927 6.239424 4.442678 5.154166 5.625273 3.862723 3.126434 3.512958 1.663052 2.185823 3.050194 2.218870 3.056626 7.152284 6.679133 7.055113 0.998431 0.000000 4.612164 2.607286 3.634678 6.719477 7.151162 4.830107 5.313414 6.462073 4.287760 3.576105 3.924522 3.177466 3.688065 3.546132 2.571472 3.923028 8.373344 7.861471 8.174292 0.961754 1.578803 0.000000 4.342179 5.167775 6.066946 3.928722 4.747216 4.505696 5.036602 3.403532 5.239096 4.208200 4.044776 6.839369 6.819358 6.484753 6.656012 6.444172 2.839317 3.129531 1.879947 6.828188 6.829860 7.693167 0.000000 5.301568 5.944581 7.010698 4.754431 5.511926 4.973244 5.361716 4.198950 5.787487 4.977049 4.720757 7.763049 7.711922 7.143903 7.375392 7.149009 3.441774 3.851972 2.472014 7.638534 7.698725 8.496038 0.961993 0.000000 4.092816 4.817449 5.667373 4.335041 5.235143 3.735849 4.302488 3.872859 4.426397 3.904052 3.568683 6.357211 6.225091 5.673267 5.943514 5.609293 3.190580 3.538431 2.324035 6.345650 6.346715 7.251077 1.001678 1.575223 0.000000 4.256633 6.837141 5.334087 4.739098 5.492747 6.503384 7.339908 5.182782 6.602034 6.254917 6.257344 6.042806 5.690908 6.956646 7.246929 6.299279 2.696915 3.248359 3.157897 7.614700 7.053550 8.512201 4.471841 5.059802 4.188508 0.000000 3.998252 6.572039 5.350624 3.974931 4.717954 6.414971 7.243274 4.396617 6.632592 5.907528 5.979594 6.160193 5.945701 7.140340 7.354185 6.581165 1.714534 2.326412 2.263399 7.553906 7.049895 8.443648 3.790790 4.391762 3.699168 0.989256 0.000000 4.871607 7.616517 5.822514 5.176420 5.821296 7.431314 8.279324 5.748085 7.488121 7.073255 7.136113 6.519962 6.178417 7.737838 8.003234 7.026059 3.185357 3.683171 3.821536 8.305388 7.672107 9.173186 5.309535 5.870295 5.103462 0.960238 1.568766 0.000000 4.069244 4.589699 5.235607 5.245132 6.198730 2.807624 3.437715 4.900500 3.300631 3.863769 3.279768 5.737125 5.394693 4.458395 4.928427 4.324953 4.161014 4.523826 3.514253 5.759438 5.743781 6.704004 2.628683 3.086608 1.629147 4.136071 4.020649 5.094264 0.000000 4.135885 4.011682 5.103348 5.580033 6.514207 1.844196 2.476375 5.141427 2.400191 3.368879 2.617660 5.490781 5.168325 3.719337 4.198452 3.756723 4.928714 5.159534 4.269236 5.134497 5.250667 6.054334 3.170386 3.624680 2.225624 4.952929 4.858458 5.906736 0.974647 0.000000 3.506568 4.517386 4.555917 4.982036 5.942209 3.155206 3.931700 4.808647 3.384222 3.891365 3.447252 5.059105 4.650143 4.210143 4.664677 3.878555 3.909856 4.238963 3.470705 5.476473 5.302667 6.437658 3.094642 3.709590 2.181407 3.436588 3.464208 4.380625 0.979471 1.555002 0.000000 3.539610 3.706835 5.151857 2.645329 3.191469 4.767107 5.344340 1.667011 5.372196 2.865492 3.314197 5.939943 6.312808 6.365900 6.118129 6.494174 3.941799 3.444330 3.420692 5.521089 5.616974 6.182286 2.799682 3.465327 3.255552 5.923765 5.182408 6.657610 4.349336 4.389952 4.565725 0.000000 3.204081 2.766414 4.614699 3.094770 3.684981 4.051328 4.636771 2.211677 4.595782 1.937756 2.451620 5.308522 5.693441 5.541027 5.238583 5.744922 4.494326 4.009145 3.978373 4.618183 4.799727 5.273683 3.202287 3.916086 3.383801 6.122334 5.498606 6.901509 4.146383 3.990315 4.341104 0.972721 0.000000 3.735773 4.092323 5.445379 2.992857 3.681476 4.479414 5.036500 2.134042 5.174158 3.150533 3.338130 6.236104 6.468432 6.312622 6.214837 6.405212 3.469540 3.203635 2.769517 5.910487 5.995184 6.658542 1.842004 2.493723 2.372110 5.433506 4.690221 6.218085 3.643858 3.803028 3.971486 0.978149 1.554006 0.000000 3.864917 4.662197 3.114920 6.538479 7.320954 4.440088 5.233151 6.656811 3.724922 4.803639 4.627643 2.869004 1.939581 2.826748 3.148453 1.862801 6.495785 6.468693 6.481900 4.149331 3.586832 4.913717 6.534491 7.309351 5.741215 5.124202 5.590140 5.690681 4.522570 4.339942 3.739052 6.805950 6.232781 6.683244 0.000000 4.719334 5.609556 3.900994 7.336470 8.112005 5.195303 5.927366 7.512395 4.450791 5.759228 5.546590 3.580254 2.608185 3.469015 3.881646 2.499626 7.096956 7.138476 7.132671 4.980358 4.400720 5.679394 7.266514 8.004899 6.444672 5.410193 6.010756 5.880606 5.147227 5.022419 4.342458 7.712681 7.168224 7.548418 0.961801 0.000000 3.383554 4.648888 3.095018 5.892116 6.718443 4.285518 5.140702 6.037087 3.760038 4.592838 4.415469 3.161043 2.353558 3.283133 3.641551 2.399765 5.578203 5.621708 5.577569 4.528345 3.970628 5.380136 5.736922 6.507475 4.958022 4.156661 4.621513 4.767586 3.802221 3.798287 2.930449 6.246161 5.780414 6.037413 0.992659 1.571900 0.000000 2.727973 4.659625 3.386240 4.678378 5.567318 4.268526 5.172565 4.842926 4.128227 4.272782 4.153278 3.897669 3.406854 4.279458 4.581884 3.619240 3.916501 4.065984 3.920596 5.171066 4.675189 6.095377 4.295868 5.076332 3.613392 2.691720 3.001956 3.462937 2.800865 3.174533 1.833146 5.153014 4.910703 4.809896 2.667885 3.220614 1.699316 0.000000 1.753905 4.023553 2.665803 3.824066 4.691607 4.259506 5.208575 4.011264 4.161490 3.639510 3.724222 3.347770 3.087690 4.314650 4.410849 3.749221 3.597962 3.521384 3.646494 4.641750 4.114403 5.545327 4.086891 4.968323 3.554830 2.973595 3.025915 3.703924 3.076055 3.362386 2.234316 4.446663 4.195550 4.249431 2.950614 3.665376 2.134184 0.984834 0.000000 0.977566 3.617737 2.593953 1.834034 2.548671 5.215023 6.119021 2.164319 5.294010 3.223824 3.857059 3.561038 3.937173 5.539349 5.243282 5.234880 3.398356 2.711982 3.569480 4.579407 4.095554 5.302521 4.181191 5.134755 4.155300 4.229413 3.784846 4.766721 4.483041 4.673951 3.996292 3.166451 3.073971 3.441141 4.781189 5.597798 4.228364 3.315057 2.346854 0.000000 3.224789 5.506516 4.026366 4.695605 5.555359 5.112216 5.991065 4.988267 5.051306 5.049738 4.975307 4.611391 4.146125 5.250891 5.563734 4.563600 3.454720 3.744691 3.619927 6.085712 5.540992 6.997638 4.357022 5.085260 3.783259 1.740958 2.217115 2.493784 3.203517 3.796152 2.279855 5.486033 5.406599 5.077590 3.429800 3.812998 2.447173 0.984947 1.561886 3.582675 0.000000 0.982989 2.176378 2.265163 3.016146 3.771280 3.780695 4.674675 2.834520 3.823934 1.791212 2.373637 3.026387 3.339421 4.145550 3.829577 4.011314 4.245819 3.766607 4.086923 3.306908 3.033654 4.131211 4.014672 4.946894 3.740954 4.843370 4.527290 5.561699 3.734830 3.623784 3.369718 2.975136 2.438487 3.210432 4.053070 4.980340 3.650260 3.078815 2.211098 1.562732 3.723120 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1075,.0564,-1.5586;1.802,-2.0915,-.5444;1.4833,.6482,-2.2871;-2.5412,-1.0796,-2.2518;-2.8944,-1.4568,-3.0627;1.6783,-1.1769,2.4222;2.0101,-1.6759,3.1745;-2.3432,-1.8338,-1.6296;2.4375,-.6304,2.07;.9268,-2.0674,-.113;1.1184,-1.8746,.8272;2.4408,.8429,-2.3115;2.5562,1.5547,-1.6575;3.5731,.179,1.1997;3.7259,-.3579,.4007;3.2558,1.0437,.8753;-3.7787,.6331,-.3237;-3.4808,.1379,-1.1064;-3.5572,.051,.4271;3.4288,-1.3442,-1.1972;3.1333,-.5523,-1.7287;4.1183,-1.7859,-1.7015;-2.7638,-1.1148,1.6704;-3.2913,-1.3674,2.4342;-1.9884,-.5854,2.0193;-2.6576,3.0557,.0602;-3.146,2.2117,-.1067;-3.0948,3.7416,-.4502;-.7017,.312,2.4589;.1317,-.1823,2.5635;-.5124,1.0048,1.7929;-1.8332,-2.7949,-.3666;-.8634,-2.7873,-.2907;-2.1635,-2.3423,.4352;2.4353,2.4908,.037;2.7407,3.3905,.186;1.457,2.4837,.2048;-.179,2.0375,.3155;-.2563,1.3627,-.3976;-.941,-.224,-1.9855;-.9877,2.5929,.2277;.1877,-.7118,-1.021; 0.3989737 0.2529174 0.2360345 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.66D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 485 485 488 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69630009554 -1070.69630010 1 1.067237855529e+03 -5.125814693351e+03 1.691401012905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12839 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340184. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.18D+01 1.03D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.61D+00 1.52D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.42D-02 1.83D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 7.38D-05 1.09D-03. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.04D-07 2.95D-05. 79 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 6.54D-11 4.73D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 4.04D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 713 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.902 -0.242 124.253 0.760 -1.064 119.592 148.316 -0.788 147.871 0.998 -1.429 145.228 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14104.500S Tue Nov 5 00:40:59 2024 -19.14477 -19.14271 -19.14267 -19.13861 -19.13274 -19.13272 -19.12937 -19.12321 -19.12180 -19.12122 -19.11794 -19.11671 -19.11073 -19.10797 -1.04174 -1.03441 -1.03358 -1.03193 -1.02412 -1.02261 -1.01755 -1.01292 -1.00851 -1.00610 -1.00334 -0.99982 -0.99239 -0.99088 -0.56338 -0.56198 -0.55876 -0.55805 -0.54708 -0.54571 -0.54097 -0.53756 -0.53522 -0.53258 -0.52918 -0.52734 -0.52529 -0.51904 -0.46065 -0.44575 -0.44254 -0.42746 -0.42591 -0.42116 -0.40690 -0.40479 -0.39649 -0.39403 -0.38164 -0.37988 -0.37368 -0.35762 -0.34276 -0.34121 -0.33930 -0.33546 -0.33314 -0.33156 -0.33036 -0.32431 -0.32282 -0.31991 -0.31685 -0.31521 -0.31053 -0.30550 -0.01105 0.01316 0.02104 0.02472 0.03689 0.04174 0.06315 0.07290 0.08113 0.08761 0.09393 0.09767 0.10059 0.10430 0.11024 0.11775 0.12303 0.13173 0.13673 0.14210 0.14499 0.15074 0.15089 0.16316 0.16466 0.16728 0.16878 0.17684 0.18134 0.18566 0.18849 0.19272 0.20082 0.20136 0.20471 0.21274 0.21574 0.22281 0.22885 0.23078 0.23204 0.23280 0.23674 0.24267 0.24581 0.24816 0.25297 0.25736 0.26032 0.26123 0.26310 0.26447 0.27081 0.27421 0.27697 0.28046 0.28161 0.28207 0.28991 0.29274 0.29406 0.29901 0.29941 0.30957 0.31402 0.31982 0.32770 0.33434 0.34739 0.35422 0.37137 0.37769 0.40345 0.43007 0.43606 0.43963 0.44251 0.44698 0.45879 0.47235 0.48240 0.50025 0.50853 0.51159 0.52303 0.52658 0.53783 0.54330 0.54841 0.55109 0.56139 0.56435 0.57093 0.57881 0.58120 0.58653 0.59530 0.60255 0.60515 0.61521 0.62127 0.63612 0.64156 0.64775 0.65999 0.66484 0.67121 0.67450 0.68100 0.69820 0.70858 0.71144 0.93180 0.93685 0.94613 0.95459 0.96077 0.96434 0.97163 0.97688 0.98216 0.99732 1.00237 1.00500 1.01477 1.02258 1.02523 1.02673 1.03255 1.03428 1.03838 1.04939 1.05525 1.05716 1.06445 1.06700 1.07073 1.07558 1.08350 1.08924 1.09194 1.09332 1.10343 1.10445 1.11006 1.12589 1.12681 1.13690 1.14747 1.15011 1.16161 1.17125 1.19917 1.20555 1.23278 1.24789 1.26465 1.26827 1.27385 1.28193 1.29234 1.29734 1.30641 1.31541 1.32183 1.32460 1.33147 1.34494 1.35087 1.36048 1.36807 1.37544 1.37790 1.38892 1.39880 1.40896 1.40957 1.41994 1.42997 1.43311 1.43976 1.45400 1.46256 1.47340 1.47664 1.49004 1.50024 1.51027 1.52179 1.52915 1.53418 1.54223 1.55328 1.56179 1.57042 1.57496 1.59019 1.59621 1.60592 1.61313 1.61963 1.64550 1.65223 1.65583 1.68203 1.68628 1.69550 1.69767 1.72343 1.72840 1.74249 1.75614 1.76042 1.76467 1.77411 1.78665 1.80169 1.81037 1.82122 1.82780 1.83794 1.84969 1.87605 1.89399 2.02278 2.02693 2.03340 2.03591 2.03741 2.04427 2.16771 2.18670 2.18869 2.22237 2.22697 2.25235 2.26753 2.27881 2.29658 2.30333 2.30946 2.31535 2.33732 2.35134 2.36555 2.37136 2.37848 2.39242 2.40341 2.41778 2.43061 2.45454 2.48258 2.50126 2.50999 2.51522 2.52837 2.55039 2.61937 2.62431 2.64530 2.64896 2.66895 2.67210 2.69792 2.70066 2.71213 2.71970 2.73539 2.73995 2.76200 2.76934 2.79438 2.81889 2.82525 2.84789 2.87149 2.87792 2.88617 2.89965 3.05366 3.06357 3.06866 3.07453 3.07777 3.09179 3.10377 3.10997 3.11541 3.11974 3.12109 3.12822 3.13248 3.13870 3.14200 3.14497 3.14524 3.15325 3.15627 3.15838 3.17648 3.18200 3.18390 3.19998 3.20471 3.21347 3.21711 3.22973 3.29965 3.30089 3.30574 3.31301 3.31584 3.31933 3.32828 3.33944 3.34165 3.35190 3.35407 3.36509 3.38188 3.39440 3.65486 3.66873 3.68016 3.70080 3.70810 3.71492 3.74360 3.74690 3.75058 3.75935 3.76263 3.76945 3.77324 3.78842 3.89192 3.89589 3.89917 3.90533 3.90959 3.92002 3.92254 3.93241 3.93965 3.94231 3.95033 3.96475 3.98335 3.99455 4.98049 4.99603 5.00197 5.00859 5.01215 5.02167 5.02884 5.03023 5.03178 5.04050 5.04980 5.08011 5.12252 5.14893 5.37913 5.39352 5.39839 5.40014 5.41317 5.42132 5.44721 5.45712 5.46102 5.48151 5.49553 5.50067 5.52263 5.55795 5.64156 5.65055 5.66062 5.66290 5.67340 5.67840 5.68282 5.68378 5.68530 5.71342 5.73756 5.74980 5.76175 5.78344 49.88277 49.89540 49.90219 49.90378 49.90917 49.91692 49.92642 49.93024 49.93802 49.94384 49.95594 49.95796 49.96260 49.97754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.784094 0.372706 0.337244 -0.760498 0.309996 -0.772143 0.306549 0.389107 0.405367 -0.739358 0.376635 -0.629536 0.337148 -0.646146 0.332326 0.372660 -0.665628 0.352718 0.350282 -0.769403 0.407444 0.313311 -0.774675 0.292433 0.438854 -0.703024 0.404733 0.282508 -0.703178 0.378761 0.359292 -0.647194 0.347963 0.354790 -0.746919 0.314506 0.384082 -0.809995 0.384786 0.417664 0.450103 0.377821 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.011392 -0.061395 -0.060228 0.009983 0.044856 0.058840 0.037373 -0.048648 -0.043388 -0.015783 0.034875 0.055558 -0.048330 0.024895 -0.00000 6.91852670e-01 -2.24650839e-01 -2.67225273e-01 1.31901510e+02 -2.42401848e-01 1.24252960e+02 7.60322642e-01 -1.06397047e+00 1.19591788e+02 -4.0648 -2.8425 -1.1532 -0.0008 -0.0007 -0.0006 43.6830 48.9884 57.8042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6826 48.9879 57.8037 62.9010 66.5983 67.5073 68.2892 73.4786 75.3686 82.9315 83.9335 90.3291 104.1838 113.0919 139.1754 154.4780 167.8918 170.5229 180.3004 184.2586 185.9263 188.3035 190.4650 203.7326 208.8751 221.2599 228.7052 239.9174 248.8514 282.2713 291.6632 299.4529 300.6171 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF4/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 14H2O CONF4 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1296.5244282303 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0449034086 0.000000 3.047629 0.000000 1.846986 3.262522 0.000000 2.773832 4.775197 4.379822 0.000000 3.509818 5.366572 4.918958 0.961488 0.000000 4.533939 3.106830 5.054314 6.297616 7.146395 0.000000 5.466891 3.747813 5.958797 7.107375 7.937485 0.961776 0.000000 2.928528 4.292560 4.608040 0.997640 1.581037 5.746327 6.484964 0.000000 4.485006 3.061653 4.639977 6.608139 7.446873 0.999563 1.579733 6.163583 0.000000 2.769489 0.976000 3.522844 4.192561 4.865671 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0.3989737 0.2529174 0.2360345 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.66D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 485 485 488 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69630009551 -1070.69630010 1 1.067237866829e+03 -5.125814697805e+03 1.691401006060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT115.700S Tue Nov 5 00:41:13 2024 -19.14477 -19.14271 -19.14267 -19.13861 -19.13274 -19.13272 -19.12937 -19.12321 -19.12180 -19.12122 -19.11794 -19.11671 -19.11073 -19.10797 -1.04174 -1.03441 -1.03358 -1.03193 -1.02412 -1.02261 -1.01755 -1.01292 -1.00851 -1.00610 -1.00334 -0.99982 -0.99239 -0.99088 -0.56338 -0.56198 -0.55876 -0.55805 -0.54708 -0.54571 -0.54097 -0.53756 -0.53522 -0.53258 -0.52918 -0.52734 -0.52529 -0.51904 -0.46065 -0.44575 -0.44254 -0.42746 -0.42591 -0.42116 -0.40690 -0.40479 -0.39649 -0.39403 -0.38164 -0.37988 -0.37368 -0.35762 -0.34276 -0.34121 -0.33930 -0.33546 -0.33314 -0.33156 -0.33036 -0.32431 -0.32282 -0.31991 -0.31685 -0.31521 -0.31053 -0.30550 -0.01105 0.01317 0.02104 0.02472 0.03689 0.04174 0.06315 0.07290 0.08113 0.08761 0.09393 0.09767 0.10059 0.10430 0.11024 0.11775 0.12303 0.13173 0.13673 0.14210 0.14499 0.15074 0.15089 0.16316 0.16466 0.16728 0.16878 0.17684 0.18134 0.18566 0.18849 0.19272 0.20082 0.20136 0.20471 0.21274 0.21574 0.22281 0.22885 0.23078 0.23204 0.23280 0.23674 0.24267 0.24581 0.24816 0.25297 0.25736 0.26032 0.26123 0.26310 0.26447 0.27081 0.27421 0.27697 0.28046 0.28161 0.28207 0.28991 0.29274 0.29406 0.29901 0.29941 0.30957 0.31402 0.31982 0.32770 0.33434 0.34739 0.35422 0.37137 0.37769 0.40345 0.43007 0.43606 0.43963 0.44251 0.44698 0.45879 0.47235 0.48240 0.50025 0.50853 0.51159 0.52303 0.52658 0.53783 0.54330 0.54841 0.55109 0.56139 0.56435 0.57093 0.57881 0.58120 0.58653 0.59530 0.60255 0.60515 0.61521 0.62127 0.63612 0.64156 0.64775 0.65999 0.66484 0.67121 0.67450 0.68100 0.69820 0.70858 0.71144 0.93180 0.93685 0.94613 0.95459 0.96077 0.96434 0.97163 0.97688 0.98216 0.99732 1.00237 1.00500 1.01477 1.02258 1.02523 1.02673 1.03255 1.03428 1.03838 1.04939 1.05525 1.05716 1.06445 1.06700 1.07073 1.07558 1.08350 1.08924 1.09194 1.09332 1.10343 1.10445 1.11006 1.12589 1.12681 1.13690 1.14747 1.15011 1.16161 1.17125 1.19917 1.20555 1.23278 1.24789 1.26465 1.26827 1.27385 1.28193 1.29234 1.29734 1.30641 1.31541 1.32183 1.32460 1.33147 1.34494 1.35087 1.36048 1.36807 1.37544 1.37790 1.38892 1.39880 1.40896 1.40957 1.41994 1.42997 1.43311 1.43976 1.45400 1.46256 1.47340 1.47664 1.49004 1.50024 1.51027 1.52179 1.52915 1.53418 1.54223 1.55328 1.56179 1.57042 1.57496 1.59019 1.59621 1.60592 1.61313 1.61963 1.64550 1.65223 1.65583 1.68203 1.68628 1.69550 1.69767 1.72343 1.72840 1.74249 1.75614 1.76042 1.76467 1.77411 1.78665 1.80169 1.81037 1.82122 1.82780 1.83794 1.84969 1.87605 1.89399 2.02278 2.02693 2.03340 2.03591 2.03741 2.04427 2.16771 2.18670 2.18869 2.22237 2.22697 2.25235 2.26753 2.27881 2.29658 2.30333 2.30946 2.31535 2.33732 2.35134 2.36555 2.37136 2.37848 2.39242 2.40341 2.41778 2.43061 2.45454 2.48258 2.50126 2.50999 2.51522 2.52837 2.55039 2.61937 2.62431 2.64530 2.64896 2.66895 2.67210 2.69792 2.70066 2.71213 2.71970 2.73539 2.73995 2.76200 2.76934 2.79438 2.81889 2.82525 2.84789 2.87149 2.87792 2.88617 2.89965 3.05366 3.06357 3.06866 3.07453 3.07777 3.09180 3.10377 3.10997 3.11541 3.11974 3.12109 3.12822 3.13248 3.13870 3.14200 3.14497 3.14524 3.15325 3.15627 3.15838 3.17648 3.18200 3.18390 3.19998 3.20471 3.21347 3.21711 3.22973 3.29965 3.30089 3.30574 3.31301 3.31584 3.31933 3.32828 3.33944 3.34165 3.35190 3.35407 3.36509 3.38188 3.39440 3.65486 3.66873 3.68016 3.70080 3.70810 3.71492 3.74360 3.74690 3.75058 3.75935 3.76263 3.76945 3.77324 3.78842 3.89192 3.89589 3.89917 3.90533 3.90959 3.92002 3.92254 3.93241 3.93965 3.94231 3.95033 3.96475 3.98335 3.99455 4.98049 4.99603 5.00197 5.00859 5.01215 5.02167 5.02884 5.03023 5.03178 5.04050 5.04980 5.08011 5.12252 5.14893 5.37913 5.39352 5.39839 5.40014 5.41317 5.42132 5.44721 5.45712 5.46102 5.48151 5.49553 5.50067 5.52263 5.55795 5.64156 5.65055 5.66062 5.66290 5.67340 5.67840 5.68282 5.68378 5.68530 5.71342 5.73756 5.74980 5.76175 5.78344 49.88277 49.89540 49.90219 49.90378 49.90917 49.91692 49.92642 49.93024 49.93802 49.94384 49.95594 49.95796 49.96260 49.97754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.784094 0.372706 0.337244 -0.760497 0.309996 -0.772143 0.306549 0.389107 0.405367 -0.739358 0.376635 -0.629537 0.337148 -0.646147 0.332327 0.372660 -0.665627 0.352718 0.350282 -0.769403 0.407444 0.313311 -0.774673 0.292432 0.438853 -0.703024 0.404733 0.282508 -0.703179 0.378761 0.359292 -0.647194 0.347963 0.354790 -0.746918 0.314506 0.384082 -0.809995 0.384787 0.417665 0.450103 0.377822 -0.00000 1.7585 -0.5710 -0.6792 1.9697 -91.6624 -85.0805 -87.4240 -1.8656 3.7119 -4.4746 -3.6068 2.9751 0.6316 -1.8656 3.7119 -4.4746 30.4247 81.3035 8.4504 33.2216 -24.0861 -20.8795 -31.7122 -56.8665 -5.6433 20.9571 -3399.3684 -1525.8130 -1246.9147 -55.0640 -158.1654 -57.5393 -55.3764 141.8823 -25.1021 -635.2254 -634.9798 -441.1545 2.7565 58.4464 -8.0697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6963001 RMSD=4.879e-09 Dipole=0.6894522,-0.3303304,0.1267848 Quadrupole=-3.6520544,-1.9306462,5.5827006,1.1008896,1.0376207,-0.5954302 PG=C01 [X(H28O14)] 0 0.1819253383 -1.0659002614 -1.1332470787 0 1.5589274271 -1.8299307901 1.4759989077 0 1.9438758123 -1.1186977703 -1.6846991299 0 -2.2263266993 -2.4209982099 -1.3744389168 0 -2.4800691445 -3.2682025855 -1.7516898752 0 1.0425174077 0.903885177 2.8587359774 0 1.1620994149 1.0871855256 3.7952794829 0 -2.2500634743 -2.5138114443 -0.3814089496 0 1.9215395243 1.0630524719 2.4102800062 0 0.6335485326 -1.531078277 1.5592824267 0 0.6809911078 -0.7278181727 2.1163998408 0 2.908375175 -0.9738224481 -1.6203230402 0 3.0054787891 -0.0052194267 -1.6353226032 0 3.2959870917 1.0536881647 1.5085896478 0 3.5104855997 0.1140397476 1.3635326602 0 3.1664865236 1.4315057632 0.6175279123 0 -3.5310720534 0.1210321056 -1.5075164822 0 -3.1723488541 -0.7738507253 -1.6374822061 0 -3.5304261554 0.2415666879 -0.5394245223 0 3.3645539193 -1.7180908045 0.8774568843 0 3.2826838249 -1.537187022 -0.1010290266 0 4.0631049639 -2.3694545267 0.9902518808 0 -3.1423741838 0.30835647 1.2988237043 0 -3.8270142122 0.65331341 1.8799462373 0 -2.3740492368 0.9491315425 1.348240928 0 -2.1648932307 2.139386084 -2.6621386238 0 -2.7302770276 1.4105425119 -2.3047094341 0 -2.4035185105 2.2563877489 -3.5848657863 0 -1.0718716773 1.9277668058 1.3212780556 0 -0.3484022351 1.6710615086 1.9218044225 0 -0.6717764308 1.9558033193 0.4276888237 0 -2.1126035598 -2.2948491147 1.2654319661 0 -1.1804430952 -2.2118987176 1.5307302243 0 -2.5123078957 -1.4175116661 1.4306315297 0 2.7200581435 1.8487841187 -1.1421897348 0 3.1182627819 2.6001582772 -1.5915569302 0 1.7364165309 1.9374597324 -1.2419828243 0 0.0603489397 1.6577739407 -1.226274807 0 0.0159907893 0.6748617472 -1.268876399 0 -0.5939539071 -1.5862197992 -1.4211938578 0 -0.6333321122 1.970266158 -1.8517958342 0 0.2657774602 -1.2257634831 -0.1669754668 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1819,-1.0659,-1.1332;1.5589,-1.8299,1.476;1.9439,-1.1187,-1.6847;-2.2263,-2.421,-1.3744;-2.4801,-3.2682,-1.7517;1.0425,.9039,2.8587;1.1621,1.0872,3.7953;-2.2501,-2.5138,-.3814;1.9215,1.0631,2.4103;.6335,-1.5311,1.5593;.681,-.7278,2.1164;2.9084,-.9738,-1.6203;3.0055,-.0052,-1.6353;3.296,1.0537,1.5086;3.5105,.114,1.3635;3.1665,1.4315,.6175;-3.5311,.121,-1.5075;-3.1723,-.7739,-1.6375;-3.5304,.2416,-.5394;3.3646,-1.7181,.8775;3.2827,-1.5372,-.101;4.0631,-2.3695,.9903;-3.1424,.3084,1.2988;-3.827,.6533,1.8799;-2.374,.9491,1.3482;-2.1649,2.1394,-2.6621;-2.7303,1.4105,-2.3047;-2.4035,2.2564,-3.5849;-1.0719,1.9278,1.3213;-.3484,1.6711,1.9218;-.6718,1.9558,.4277;-2.1126,-2.2948,1.2654;-1.1804,-2.2119,1.5307;-2.5123,-1.4175,1.4306;2.7201,1.8488,-1.1422;3.1183,2.6002,-1.5916;1.7364,1.9375,-1.242;.0603,1.6578,-1.2263;.016,.6749,-1.2689;-.594,-1.5862,-1.4212;-.6333,1.9703,-1.8518;.2658,-1.2258,-.167; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF4/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 14H2O CONF4 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1296.5244282303 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0449034086 0.000000 3.047629 0.000000 1.846986 3.262522 0.000000 2.773832 4.775197 4.379822 0.000000 3.509818 5.366572 4.918958 0.961488 0.000000 4.533939 3.106830 5.054314 6.297616 7.146395 0.000000 5.466891 3.747813 5.958797 7.107375 7.937485 0.961776 0.000000 2.928528 4.292560 4.608040 0.997640 1.581037 5.746327 6.484964 0.000000 4.485006 3.061653 4.639977 6.608139 7.446873 0.999563 1.579733 6.163583 0.000000 2.769489 0.976000 3.522844 4.192561 4.865671 2.790140 3.483440 3.612100 3.018714 0.000000 3.305083 1.547752 4.024428 4.848228 5.604282 1.828721 2.518797 4.244985 2.198305 0.978702 0.000000 2.771146 3.484414 0.977442 5.340406 5.858052 5.202805 6.051940 5.524126 4.622604 3.949084 4.357161 0.000000 3.057708 3.886181 1.539244 5.768521 6.383717 4.987610 5.838051 5.957018 4.322387 4.261432 4.472227 0.973574 0.000000 4.601015 3.366556 4.092012 7.133109 7.916501 2.631247 3.127867 6.859871 1.643849 3.711087 3.222018 3.748485 3.330145 0.000000 4.324983 2.756855 3.642201 6.843531 7.551882 2.991715 3.517858 6.567675 2.126277 3.319864 3.046567 3.232549 3.043417 0.974674 0.000000 4.267301 3.736066 3.646720 6.920416 7.719070 3.132514 3.772828 6.775132 2.213506 4.009935 3.617594 3.295482 2.676834 0.976477 1.552603 0.000000 3.916023 6.214154 5.616349 2.860417 3.556844 6.371400 7.146954 3.138710 6.779934 5.429437 5.620925 6.532833 6.539019 7.521667 7.604374 7.147758 0.000000 3.404512 5.761427 5.128051 1.917614 2.591155 6.387165 7.194845 2.335764 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1075,.0564,-1.5586;1.802,-2.0915,-.5444;1.4833,.6482,-2.2871;-2.5412,-1.0796,-2.2518;-2.8944,-1.4568,-3.0627;1.6783,-1.1769,2.4222;2.0101,-1.6759,3.1745;-2.3432,-1.8338,-1.6296;2.4375,-.6304,2.07;.9268,-2.0674,-.113;1.1184,-1.8746,.8272;2.4408,.8429,-2.3115;2.5562,1.5547,-1.6575;3.5731,.179,1.1997;3.7259,-.3579,.4007;3.2558,1.0437,.8753;-3.7787,.6331,-.3237;-3.4808,.1379,-1.1064;-3.5572,.051,.4271;3.4288,-1.3442,-1.1972;3.1333,-.5523,-1.7287;4.1183,-1.7859,-1.7015;-2.7638,-1.1148,1.6704;-3.2913,-1.3674,2.4342;-1.9884,-.5854,2.0193;-2.6576,3.0557,.0602;-3.146,2.2117,-.1067;-3.0948,3.7416,-.4502;-.7017,.312,2.4589;.1317,-.1823,2.5635;-.5124,1.0048,1.7929;-1.8332,-2.7949,-.3666;-.8634,-2.7873,-.2907;-2.1635,-2.3423,.4352;2.4353,2.4908,.037;2.7407,3.3905,.186;1.457,2.4837,.2048;-.179,2.0375,.3155;-.2563,1.3627,-.3976;-.941,-.224,-1.9855;-.9877,2.5929,.2277;.1877,-.7118,-1.021; 0.3989737 0.2529174 0.2360345 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.66D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 489 485 485 488 489 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69630009551 -1070.69630010 1 1.067237866829e+03 -5.125814697805e+03 1.691401006060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.784094 0.372706 0.337244 -0.760497 0.309996 -0.772143 0.306549 0.389107 0.405367 -0.739358 0.376635 -0.629537 0.337148 -0.646147 0.332327 0.372660 -0.665627 0.352718 0.350282 -0.769403 0.407444 0.313311 -0.774673 0.292432 0.438853 -0.703024 0.404733 0.282508 -0.703179 0.378761 0.359292 -0.647194 0.347963 0.354790 -0.746918 0.314506 0.384082 -0.809995 0.384787 0.417665 0.450103 0.377822 -0.00000 1.7585 -0.5710 -0.6792 1.9697 -91.6624 -85.0805 -87.4240 -1.8656 3.7119 -4.4746 -3.6068 2.9751 0.6316 -1.8656 3.7119 -4.4746 30.4247 81.3035 8.4504 33.2216 -24.0861 -20.8795 -31.7122 -56.8665 -5.6433 20.9571 -3399.3684 -1525.8130 -1246.9147 -55.0640 -158.1654 -57.5393 -55.3764 141.8823 -25.1021 -635.2254 -634.9798 -441.1545 2.7565 58.4464 -8.0697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6963001 RMSD=4.879e-09 Dipole=0.6894522,-0.3303304,0.1267848 Quadrupole=-3.6520544,-1.9306462,5.5827006,1.1008896,1.0376207,-0.5954302 PG=C01 [X(H28O14)] 0 0.1819253383 -1.0659002614 -1.1332470787 0 1.5589274271 -1.8299307901 1.4759989077 0 1.9438758123 -1.1186977703 -1.6846991299 0 -2.2263266993 -2.4209982099 -1.3744389168 0 -2.4800691445 -3.2682025855 -1.7516898752 0 1.0425174077 0.903885177 2.8587359774 0 1.1620994149 1.0871855256 3.7952794829 0 -2.2500634743 -2.5138114443 -0.3814089496 0 1.9215395243 1.0630524719 2.4102800062 0 0.6335485326 -1.531078277 1.5592824267 0 0.6809911078 -0.7278181727 2.1163998408 0 2.908375175 -0.9738224481 -1.6203230402 0 3.0054787891 -0.0052194267 -1.6353226032 0 3.2959870917 1.0536881647 1.5085896478 0 3.5104855997 0.1140397476 1.3635326602 0 3.1664865236 1.4315057632 0.6175279123 0 -3.5310720534 0.1210321056 -1.5075164822 0 -3.1723488541 -0.7738507253 -1.6374822061 0 -3.5304261554 0.2415666879 -0.5394245223 0 3.3645539193 -1.7180908045 0.8774568843 0 3.2826838249 -1.537187022 -0.1010290266 0 4.0631049639 -2.3694545267 0.9902518808 0 -3.1423741838 0.30835647 1.2988237043 0 -3.8270142122 0.65331341 1.8799462373 0 -2.3740492368 0.9491315425 1.348240928 0 -2.1648932307 2.139386084 -2.6621386238 0 -2.7302770276 1.4105425119 -2.3047094341 0 -2.4035185105 2.2563877489 -3.5848657863 0 -1.0718716773 1.9277668058 1.3212780556 0 -0.3484022351 1.6710615086 1.9218044225 0 -0.6717764308 1.9558033193 0.4276888237 0 -2.1126035598 -2.2948491147 1.2654319661 0 -1.1804430952 -2.2118987176 1.5307302243 0 -2.5123078957 -1.4175116661 1.4306315297 0 2.7200581435 1.8487841187 -1.1421897348 0 3.1182627819 2.6001582772 -1.5915569302 0 1.7364165309 1.9374597324 -1.2419828243 0 0.0603489397 1.6577739407 -1.226274807 0 0.0159907893 0.6748617472 -1.268876399 0 -0.5939539071 -1.5862197992 -1.4211938578 0 -0.6333321122 1.970266158 -1.8517958342 0 0.2657774602 -1.2257634831 -0.1669754668 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1819,-1.0659,-1.1332;1.5589,-1.8299,1.476;1.9439,-1.1187,-1.6847;-2.2263,-2.421,-1.3744;-2.4801,-3.2682,-1.7517;1.0425,.9039,2.8587;1.1621,1.0872,3.7953;-2.2501,-2.5138,-.3814;1.9215,1.0631,2.4103;.6335,-1.5311,1.5593;.681,-.7278,2.1164;2.9084,-.9738,-1.6203;3.0055,-.0052,-1.6353;3.296,1.0537,1.5086;3.5105,.114,1.3635;3.1665,1.4315,.6175;-3.5311,.121,-1.5075;-3.1723,-.7739,-1.6375;-3.5304,.2416,-.5394;3.3646,-1.7181,.8775;3.2827,-1.5372,-.101;4.0631,-2.3695,.9903;-3.1424,.3084,1.2988;-3.827,.6533,1.8799;-2.374,.9491,1.3482;-2.1649,2.1394,-2.6621;-2.7303,1.4105,-2.3047;-2.4035,2.2564,-3.5849;-1.0719,1.9278,1.3213;-.3484,1.6711,1.9218;-.6718,1.9558,.4277;-2.1126,-2.2948,1.2654;-1.1804,-2.2119,1.5307;-2.5123,-1.4175,1.4306;2.7201,1.8488,-1.1422;3.1183,2.6002,-1.5916;1.7364,1.9375,-1.242;.0603,1.6578,-1.2263;.016,.6749,-1.2689;-.594,-1.5862,-1.4212;-.6333,1.9703,-1.8518;.2658,-1.2258,-.167; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF4/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 14H2O CONF4 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1296.5244282303 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0449034086 0.000000 3.047629 0.000000 1.846986 3.262522 0.000000 2.773832 4.775197 4.379822 0.000000 3.509818 5.366572 4.918958 0.961488 0.000000 4.533939 3.106830 5.054314 6.297616 7.146395 0.000000 5.466891 3.747813 5.958797 7.107375 7.937485 0.961776 0.000000 2.928528 4.292560 4.608040 0.997640 1.581037 5.746327 6.484964 0.000000 4.485006 3.061653 4.639977 6.608139 7.446873 0.999563 1.579733 6.163583 0.000000 2.769489 0.976000 3.522844 4.192561 4.865671 2.790140 3.483440 3.612100 3.018714 0.000000 3.305083 1.547752 4.024428 4.848228 5.604282 1.828721 2.518797 4.244985 2.198305 0.978702 0.000000 2.771146 3.484414 0.977442 5.340406 5.858052 5.202805 6.051940 5.524126 4.622604 3.949084 4.357161 0.000000 3.057708 3.886181 1.539244 5.768521 6.383717 4.987610 5.838051 5.957018 4.322387 4.261432 4.472227 0.973574 0.000000 4.601015 3.366556 4.092012 7.133109 7.916501 2.631247 3.127867 6.859871 1.643849 3.711087 3.222018 3.748485 3.330145 0.000000 4.324983 2.756855 3.642201 6.843531 7.551882 2.991715 3.517858 6.567675 2.126277 3.319864 3.046567 3.232549 3.043417 0.974674 0.000000 4.267301 3.736066 3.646720 6.920416 7.719070 3.132514 3.772828 6.775132 2.213506 4.009935 3.617594 3.295482 2.676834 0.976477 1.552603 0.000000 3.916023 6.214154 5.616349 2.860417 3.556844 6.371400 7.146954 3.138710 6.779934 5.429437 5.620925 6.532833 6.539019 7.521667 7.604374 7.147758 0.000000 3.404512 5.761427 5.128051 1.917614 2.591155 6.387165 7.194845 2.335764 6.760643 5.027679 5.379775 6.084035 6.225460 7.421390 7.379344 7.080219 0.972825 0.000000 3.980408 5.852739 5.755863 3.080126 3.858927 5.735675 6.443953 3.042434 6.252961 4.988539 5.072391 6.641060 6.631738 7.173132 7.294652 6.899502 0.975567 1.537863 0.000000 3.820655 1.905531 2.990358 6.068201 6.593548 4.023938 4.608044 5.808773 3.488065 2.821037 3.117231 2.645929 3.062176 2.843552 1.901123 3.166505 7.524635 7.067362 7.306748 0.000000 3.301861 2.354581 2.115550 5.722927 6.239424 4.442678 5.154166 5.625273 3.862723 3.126434 3.512958 1.663052 2.185823 3.050194 2.218870 3.056626 7.152284 6.679133 7.055113 0.998431 0.000000 4.612164 2.607286 3.634678 6.719477 7.151162 4.830107 5.313414 6.462073 4.287760 3.576105 3.924522 3.177466 3.688065 3.546132 2.571472 3.923028 8.373344 7.861471 8.174292 0.961754 1.578803 0.000000 4.342179 5.167775 6.066946 3.928722 4.747216 4.505696 5.036602 3.403532 5.239096 4.208200 4.044776 6.839369 6.819358 6.484753 6.656012 6.444172 2.839317 3.129531 1.879947 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1075,.0564,-1.5586;1.802,-2.0915,-.5444;1.4833,.6482,-2.2871;-2.5412,-1.0796,-2.2518;-2.8944,-1.4568,-3.0627;1.6783,-1.1769,2.4222;2.0101,-1.6759,3.1745;-2.3432,-1.8338,-1.6296;2.4375,-.6304,2.07;.9268,-2.0674,-.113;1.1184,-1.8746,.8272;2.4408,.8429,-2.3115;2.5562,1.5547,-1.6575;3.5731,.179,1.1997;3.7259,-.3579,.4007;3.2558,1.0437,.8753;-3.7787,.6331,-.3237;-3.4808,.1379,-1.1064;-3.5572,.051,.4271;3.4288,-1.3442,-1.1972;3.1333,-.5523,-1.7287;4.1183,-1.7859,-1.7015;-2.7638,-1.1148,1.6704;-3.2913,-1.3674,2.4342;-1.9884,-.5854,2.0193;-2.6576,3.0557,.0602;-3.146,2.2117,-.1067;-3.0948,3.7416,-.4502;-.7017,.312,2.4589;.1317,-.1823,2.5635;-.5124,1.0048,1.7929;-1.8332,-2.7949,-.3666;-.8634,-2.7873,-.2907;-2.1635,-2.3423,.4352;2.4353,2.4908,.037;2.7407,3.3905,.186;1.457,2.4837,.2048;-.179,2.0375,.3155;-.2563,1.3627,-.3976;-.941,-.224,-1.9855;-.9877,2.5929,.2277;.1877,-.7118,-1.021; 0.3989737 0.2529174 0.2360345 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 9.08D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 868 867 868 868 868 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.70775807673 -1070.73623576925 -0.028477692518 -1070.73639159797 -0.000155828724 -1070.73648404611 -0.000092448142 -1070.73649948276 -0.000015436650 -1070.73650011743 -0.000000634662 -1070.73650017878 -0.000000061353 -1070.73650018897 -0.000000010191 -1070.73650018898 -0.000000000013 -1070.73650019 9 1.067124032657e+03 -5.125987730576e+03 1.691647672908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.91891 1.94132 1.95638 1.96251 1.99261 2.01976 2.02280 2.04817 2.06065 2.07456 2.07901 2.09223 2.10586 2.13135 2.14310 2.15264 2.15524 2.17069 2.18084 2.20153 2.21436 2.23203 2.24193 2.25839 2.26403 2.27489 2.28939 2.29975 2.30769 2.31850 2.32716 2.36628 2.68826 2.70450 2.71602 2.72936 2.73182 2.74813 2.75661 2.76035 2.77175 2.78128 2.79427 2.80905 2.81377 2.83721 2.85361 2.86445 2.87161 2.88680 2.89627 2.91550 2.93678 2.95843 2.97405 2.99229 3.02652 3.05342 3.08558 3.09444 3.10129 3.13751 3.14895 3.16832 3.17701 3.18401 3.19227 3.20310 3.20894 3.21949 3.23204 3.24260 3.25099 3.25833 3.26724 3.27075 3.27453 3.28700 3.30568 3.31323 3.31580 3.33138 3.33335 3.34557 3.35602 3.36067 3.37680 3.37897 3.38320 3.39691 3.39952 3.40595 3.40962 3.41101 3.41865 3.42516 3.43359 3.43721 3.44212 3.44612 3.45462 3.46463 3.46491 3.47238 3.47681 3.48019 3.48441 3.48945 3.49247 3.50116 3.50704 3.51206 3.52060 3.52278 3.53547 3.53792 3.54390 3.55327 3.56441 3.57333 3.58012 3.58950 3.59407 3.59998 3.60953 3.61924 3.63264 3.63594 3.64868 3.67120 3.80845 3.81204 3.81764 3.82511 3.83293 3.84018 3.90298 3.91713 3.92808 3.93592 3.96682 3.98008 3.98341 4.01079 4.02100 4.02278 4.03182 4.05129 4.05460 4.05914 4.10682 4.11303 4.12484 4.13567 4.13972 4.14583 4.15312 4.15912 4.17270 4.18655 4.19043 4.20890 4.21284 4.22006 4.22437 4.24676 4.25787 4.27150 4.28520 4.29032 4.31281 4.32128 4.33049 4.34597 4.34915 4.35400 4.36200 4.36648 4.37637 4.38686 4.40156 4.40973 4.42195 4.43661 4.44963 4.47810 4.63143 4.64108 4.64268 4.64372 4.65245 4.65867 4.70482 4.71661 4.72030 4.73636 4.74368 4.75626 4.76633 4.79337 4.83175 4.83702 4.84750 4.85766 4.86118 4.86940 4.87388 4.87816 4.88696 4.89555 4.90185 4.91517 4.92920 4.93645 5.07558 5.08698 5.09300 5.09991 5.11660 5.13548 5.13803 5.14284 5.15026 5.15523 5.16024 5.16611 5.17376 5.18517 5.19167 5.20440 5.20945 5.21859 5.22525 5.23833 5.24472 5.24557 5.24822 5.25426 5.25596 5.26707 5.27104 5.27832 5.28234 5.28631 5.29556 5.30087 5.30756 5.31379 5.32895 5.33523 5.33819 5.34498 5.35071 5.35842 5.37168 5.37924 5.38654 5.39313 5.39566 5.40070 5.40679 5.40953 5.41314 5.41818 5.42502 5.42971 5.43503 5.44845 5.45329 5.46179 5.46511 5.47078 5.48028 5.48140 5.48609 5.49913 5.50430 5.51937 5.52202 5.52416 5.53333 5.53683 5.54465 5.54996 5.56295 5.56500 5.57167 5.57730 5.58066 5.59008 5.59068 5.59934 5.60294 5.60619 5.61223 5.62114 5.62483 5.62829 5.63412 5.64600 5.64992 5.66777 5.67917 5.68415 5.70663 5.74237 5.74943 5.75349 5.75604 5.76211 5.76813 5.77927 5.79627 5.80675 5.80892 5.82094 5.84131 5.84608 5.86314 5.87657 5.88241 5.89915 5.90841 5.91630 5.93434 5.94887 6.90951 6.91816 6.92341 6.92909 6.94239 6.96445 6.99398 6.99899 7.00126 7.01101 7.01199 7.01996 7.02674 7.03338 7.03957 7.04795 7.05585 7.06826 7.07201 7.07503 7.09023 7.09939 7.10751 7.11856 7.13570 7.14693 7.16248 7.20223 14.34633 14.35233 14.35875 14.36147 14.36869 14.37601 14.38349 14.38601 14.38997 14.39361 14.40126 14.40580 14.40943 14.41324 14.41407 14.41721 14.42559 14.42756 14.43169 14.43262 14.43844 14.44211 14.44250 14.45160 14.45201 14.45630 14.45775 14.46475 14.46745 14.46854 14.47542 14.47853 14.49247 14.49529 14.50066 14.50322 14.50872 14.51135 14.52641 14.52837 14.53420 14.56625 14.65941 14.66180 14.66695 14.67025 14.67265 14.67569 14.68424 14.69138 14.69276 14.69810 14.70165 14.70300 14.70886 14.71813 15.02939 15.03472 15.03671 15.03865 15.04112 15.07247 15.07390 15.07560 15.07950 15.08241 15.08577 15.08813 15.10105 15.10502 50.01195 50.01796 50.02245 50.02562 50.03255 50.04061 50.04593 50.06054 50.06535 50.07948 50.09468 50.10265 50.10852 50.13628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.836926 0.325254 0.344266 -0.723916 0.265222 -0.781887 0.258812 0.448652 0.499772 -0.718283 0.383396 -0.673549 0.322425 -0.708995 0.338760 0.375296 -0.690756 0.334938 0.355496 -0.730547 0.463421 0.270027 -0.782461 0.257578 0.526097 -0.708851 0.466249 0.228080 -0.777921 0.385730 0.384240 -0.683216 0.322628 0.368984 -0.712800 0.269053 0.443857 -0.850047 0.446168 0.402463 0.425722 0.467570 -0.00000 1.6979 -0.5517 -0.6107 1.8868 -90.6510 -84.5252 -86.6707 -1.7355 3.5865 -4.2035 -3.3687 2.7571 0.6116 -1.7355 3.5865 -4.2035 30.0076 78.4718 7.8452 31.7906 -23.3539 -20.0002 -30.3895 -54.8728 -5.0602 19.8622 -3370.6917 -1515.4872 -1237.1578 -52.6674 -151.8081 -54.3702 -50.1928 136.6056 -26.0542 -633.4157 -629.9457 -441.1812 2.5409 55.7282 -7.4656 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7365002 RMSD=6.947e-09 Dipole=0.6625217,-0.3065377,0.1347236 Quadrupole=-3.4391569,-1.8181405,5.2572974,1.0892229,1.0175565,-0.5241364 PG=C01 [X(H28O14)] 0 0.1819253383 -1.0659002614 -1.1332470787 0 1.5589274271 -1.8299307901 1.4759989077 0 1.9438758123 -1.1186977703 -1.6846991299 0 -2.2263266993 -2.4209982099 -1.3744389168 0 -2.4800691445 -3.2682025855 -1.7516898752 0 1.0425174077 0.903885177 2.8587359774 0 1.1620994149 1.0871855256 3.7952794829 0 -2.2500634743 -2.5138114443 -0.3814089496 0 1.9215395243 1.0630524719 2.4102800062 0 0.6335485326 -1.531078277 1.5592824267 0 0.6809911078 -0.7278181727 2.1163998408 0 2.908375175 -0.9738224481 -1.6203230402 0 3.0054787891 -0.0052194267 -1.6353226032 0 3.2959870917 1.0536881647 1.5085896478 0 3.5104855997 0.1140397476 1.3635326602 0 3.1664865236 1.4315057632 0.6175279123 0 -3.5310720534 0.1210321056 -1.5075164822 0 -3.1723488541 -0.7738507253 -1.6374822061 0 -3.5304261554 0.2415666879 -0.5394245223 0 3.3645539193 -1.7180908045 0.8774568843 0 3.2826838249 -1.537187022 -0.1010290266 0 4.0631049639 -2.3694545267 0.9902518808 0 -3.1423741838 0.30835647 1.2988237043 0 -3.8270142122 0.65331341 1.8799462373 0 -2.3740492368 0.9491315425 1.348240928 0 -2.1648932307 2.139386084 -2.6621386238 0 -2.7302770276 1.4105425119 -2.3047094341 0 -2.4035185105 2.2563877489 -3.5848657863 0 -1.0718716773 1.9277668058 1.3212780556 0 -0.3484022351 1.6710615086 1.9218044225 0 -0.6717764308 1.9558033193 0.4276888237 0 -2.1126035598 -2.2948491147 1.2654319661 0 -1.1804430952 -2.2118987176 1.5307302243 0 -2.5123078957 -1.4175116661 1.4306315297 0 2.7200581435 1.8487841187 -1.1421897348 0 3.1182627819 2.6001582772 -1.5915569302 0 1.7364165309 1.9374597324 -1.2419828243 0 0.0603489397 1.6577739407 -1.226274807 0 0.0159907893 0.6748617472 -1.268876399 0 -0.5939539071 -1.5862197992 -1.4211938578 0 -0.6333321122 1.970266158 -1.8517958342 0 0.2657774602 -1.2257634831 -0.1669754668