Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF174 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.175,-.2936,-1.3621;1.4244,-1.7847,.9537;1.9363,-.5158,-1.8486;-3.0767,-2.9957,-.9825;-2.5933,-3.8144,-1.1275;.9531,.73,2.674;.9645,.532,3.6157;-2.771,-2.6729,-.1017;1.9016,.8377,2.4072;.5085,-1.4874,1.1117;.6051,-.7159,1.7092;2.9127,-.5151,-1.8706;3.1404,.3856,-1.5833;3.4893,.8437,1.8148;3.5458,-.0731,1.494;3.4267,1.3697,.9928;-3.7889,.9467,-1.6091;-4.6067,.4394,-1.632;-3.4925,.879,-.6769;3.2373,-1.7186,.5519;3.1885,-1.3482,-.3598;3.8394,-2.4672,.5016;-2.9205,.6482,.9826;-3.6322,.9029,1.5789;-2.1793,1.2846,1.1729;-2.0817,-1.0094,-2.5858;-2.6714,-.2722,-2.3255;-2.4171,-1.7666,-2.0574;-.9466,2.3568,1.4599;-.2999,1.8451,1.9821;-.5105,2.4521,.59;-2.2402,-2.0161,1.3913;-1.271,-2.0036,1.3192;-2.4932,-1.0756,1.2963;3.1631,2.0686,-.6441;3.6277,2.8517,-.9546;2.2055,2.262,-.7508;.4653,2.3038,-.9177;.2957,1.3471,-1.124;-.6541,-.5885,-1.8197;.1658,2.7944,-1.6901;.19,-.7279,-.4832; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520739/Gau-1755442.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520739/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF174/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF174 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 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 28 7 9 11 30 32 14 11 33 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 40 30 31 38 33 34 36 37 38 39 41 1.8407 1.6622 0.9919 0.9805 0.9758 1.858 0.9766 0.9617 0.9866 1.7611 0.9624 0.9912 1.7727 1.8144 1.7153 1.6947 0.9806 1.8645 1.7949 0.9724 1.7472 1.9274 0.973 0.9779 1.921 1.7992 0.9626 0.9805 1.8022 1.7704 0.9853 0.962 0.9628 0.9952 1.8035 1.6588 0.9792 0.9823 1.6739 0.9761 0.9777 1.802 0.9719 0.9785 0.9621 0.9828 1.7487 0.9933 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 2 11 11 33 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 10 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 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 33 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 20 12 8 28 28 9 11 30 11 30 30 11 33 42 33 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 40 40 30 31 31 33 34 34 32 16 36 37 36 37 37 37 39 41 39 41 41 95.0245 129.9404 99.7206 114.8481 107.924 107.1342 160.0465 164.2484 104.919 108.294 101.5666 105.9255 111.5308 120.5131 97.4708 119.439 99.1017 104.2321 146.0511 98.7233 104.1215 103.0621 92.6757 103.1903 97.93 98.5844 162.8353 99.5727 103.6405 103.5001 163.641 104.0676 99.2576 98.2694 94.6512 99.5019 126.4654 98.0316 126.278 105.9697 107.8902 109.6673 111.3596 105.2431 108.6754 113.6692 103.4004 101.6903 103.8177 104.2446 103.9241 103.39 104.4184 101.7445 103.7826 164.4808 96.0801 123.9987 96.1681 122.6178 108.5495 105.9751 117.4501 99.2456 117.4424 99.5963 113.469 105.7258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 4 6 6 14 17 12 23 17 4 6 29 23 35 1 1 1 4 6 6 14 17 12 23 17 4 6 29 23 35 1 1 1 8 9 11 16 19 21 25 27 28 30 31 34 37 39 40 42 8 9 11 16 19 21 25 27 28 30 31 34 37 39 40 42 32 14 10 35 23 20 29 26 26 29 38 32 38 38 26 10 32 14 10 35 23 20 29 26 26 29 38 32 38 38 26 10 1 1 13 4 1 4 1 6 2 1 2 1 2 6 23 4 1 1 13 4 1 4 1 6 2 1 2 1 2 6 23 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.6767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8564 173.3326 170.5715 177.6608 175.8127 179.5219 175.2625 178.9409 169.6586 168.0298 176.1322 170.4931 175.2363 178.4087 188.1818 177.4311 184.643 178.055 184.7947 183.0231 188.1867 178.9804 172.5832 186.1175 180.5457 181.6086 182.4839 183.1809 175.0457 177.6765 175.3921 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 39 40 42 3 3 3 39 39 39 40 40 40 3 3 39 39 42 42 3 3 3 40 40 40 42 42 42 20 20 20 10 10 10 1 1 5 5 8 8 5 5 28 28 7 7 7 9 9 9 30 30 30 7 7 11 11 30 30 7 7 9 9 11 11 2 11 42 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 25 25 25 30 30 30 8 34 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 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 29 29 29 29 29 29 32 32 35 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 10 10 10 20 20 20 12 12 26 26 26 26 32 32 32 32 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 33 33 33 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 33 33 38 38 38 38 38 38 38 38 38 12 12 12 2 11 33 2 11 33 2 11 33 27 28 27 28 27 28 31 37 41 31 37 41 31 37 41 11 33 42 15 21 22 13 21 27 40 27 40 33 34 33 34 2 33 42 2 33 42 2 33 42 15 16 15 16 15 16 25 31 25 31 25 31 32 32 32 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 40 28 40 30 31 30 31 30 31 8 33 8 33 8 33 37 39 41 37 39 41 10 10 31 39 41 31 39 41 31 39 41 55.1696 -176.2361 -54.0084 -7.3148 98.6748 -155.3891 -103.7774 2.2122 108.1483 129.241 -124.7693 -18.8332 -146.1287 106.8846 -26.3031 -133.2897 92.922 -14.0647 -138.6732 -19.5778 97.8065 82.3589 -158.5457 -41.1614 -37.5261 81.5693 -161.0464 -47.5216 166.6384 58.429 38.6055 -60.3547 -178.4256 -45.4185 55.3847 179.5921 -75.8643 -70.3248 34.2187 51.9344 159.2705 -60.5733 46.7627 -90.7426 71.4423 168.0486 18.9974 -178.8176 -82.2114 140.0472 -57.7678 38.8384 95.5036 -158.7908 -18.1771 87.5285 -120.3221 -14.6165 -85.1373 168.7137 137.6972 31.5482 35.8504 -70.2986 -165.6414 48.4997 -55.6858 41.1098 -59.1834 -3.1726 -98.2653 129.6583 100.8789 5.7861 -126.2902 57.4521 -166.0205 -52.0169 59.3451 -47.3001 -98.6161 124.609 -1.2778 2.8333 -133.9417 100.1716 -52.1571 48.1396 164.7701 -53.3987 -168.3118 65.5342 -154.4591 90.6278 -35.5262 -44.0431 -149.9028 61.106 -44.7537 -140.0992 -32.1102 104.2545 -147.7565 -14.978 93.011 -6.1861 101.0462 112.5637 -140.204 -129.6298 -22.3975 -137.1878 -33.4456 79.3222 -30.9954 72.7469 -174.4853 104.4255 -1.8028 121.6868 17.9428 -92.7917 25.1306 -78.6134 170.6522 -110.7614 145.4946 34.7602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1283.8109644542 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= 1.25D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 31 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00076 0.00169 0.00249 0.00335 0.00352 0.00371 0.00417 0.00491 0.00593 0.00625 0.00645 0.00671 0.00775 0.00835 0.00869 0.01050 0.01109 0.01197 0.01401 0.01430 0.01602 0.01865 0.02071 0.02321 0.02416 0.02674 0.02722 0.02811 0.03041 0.03179 0.03253 0.03366 0.03656 0.03784 0.03939 0.04076 0.04193 0.04269 0.04338 0.04397 0.04581 0.04646 0.04742 0.04912 0.05014 0.05054 0.05124 0.05213 0.05294 0.05340 0.05515 0.05638 0.05669 0.05752 0.05804 0.05861 0.05888 0.05974 0.05999 0.06125 0.06183 0.06240 0.06427 0.06502 0.06571 0.06607 0.06631 0.06712 0.06901 0.06922 0.06972 0.07145 0.07178 0.07357 0.07544 0.07690 0.07788 0.07882 0.08216 0.08257 0.08601 0.08704 0.09039 0.09212 0.09763 0.10556 0.11526 0.11590 0.12051 0.14425 0.15022 0.37555 0.39007 0.39602 0.41234 0.44740 0.45164 0.45515 0.46198 0.46843 0.47554 0.47846 0.48190 0.48725 0.49239 0.49884 0.50388 0.50837 0.51100 0.51291 0.51604 0.54011 0.54894 0.54972 0.54991 0.55018 0.55041 0.55124 0.71115 -1.93635099e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.43740 3.23008 1.86652 1.85513 1.85023 3.46093 1.85241 1.82353 1.86707 3.41961 1.82340 1.87094 3.42236 3.41223 3.29743 3.28001 1.85304 3.44246 3.44321 1.84683 3.33347 3.54854 1.84704 1.85173 3.54005 3.43010 1.82369 1.85903 3.40737 3.35652 1.86672 1.82314 1.82444 1.87577 3.43011 3.23715 1.85533 1.85455 3.29523 1.85098 1.85228 3.42804 1.84626 1.85316 1.82331 1.86013 3.36135 1.87424 1.82433 1.60611 2.30655 1.78338 1.97195 1.87826 1.87501 2.85714 2.89568 1.83548 1.92749 1.69401 1.85885 2.07444 2.14592 1.65487 2.04903 1.61785 1.82711 2.52914 1.69564 1.87463 1.89301 1.49948 1.80628 1.70119 1.76211 2.88124 1.75949 1.85118 1.81584 2.90643 1.83408 1.90571 1.76534 1.58468 1.77939 2.24075 1.67470 2.21560 1.86029 1.95824 1.90665 1.86199 1.84574 1.96275 1.92897 1.82721 1.76594 1.78282 1.88610 1.84010 1.81822 1.86000 1.89277 1.81596 2.94697 1.57924 2.17341 1.69576 2.16043 1.94063 1.85812 1.99742 1.71497 2.04233 1.75236 2.03706 1.84977 3.10487 2.98755 2.99420 3.01917 3.05439 3.05957 3.10033 3.04800 3.05712 3.03789 2.98671 3.08178 2.90626 3.01813 3.13003 3.30703 3.07813 3.21611 3.11204 3.19052 3.15688 3.34915 3.11248 3.14903 3.21649 3.14611 3.14202 3.12253 3.19493 3.07403 3.08001 3.02193 1.10629 -3.01285 -0.78753 -0.19463 1.66665 -2.72621 -1.82717 0.03411 1.92444 2.26578 -2.15613 -0.26580 -2.54983 1.84956 -0.56798 -2.45178 1.49530 -0.38850 -2.34795 -0.32905 1.80189 1.51424 -2.75004 -0.61910 -0.55282 1.46608 -2.68617 -0.94343 2.62318 0.99866 0.71138 -0.96859 -3.10975 -0.88012 0.92140 -3.00308 -1.19267 -1.11264 0.69776 0.79167 2.72817 -1.18362 0.75288 -1.59169 1.33077 2.93605 0.33960 -3.02112 -1.41584 2.39172 -0.96900 0.63627 1.76733 -2.64993 -0.33611 1.52981 -1.94827 -0.08234 -1.52610 2.83586 2.36053 0.43931 0.68775 -1.23347 -2.78816 0.78469 -1.10163 0.55468 -1.19982 -0.14806 -1.73385 2.24886 1.67352 0.08773 -2.21274 1.15251 -2.81106 -0.79233 1.18245 -0.73330 -1.81395 2.15029 -0.12171 0.00176 -2.31719 1.69400 -0.97936 0.80268 2.82634 -0.63058 -2.68366 1.53106 -2.60518 1.62493 -0.44353 -0.94603 -2.77519 0.97778 -0.85137 -2.41972 -0.48922 1.75249 -2.60020 -0.39303 1.53747 -0.16339 1.79440 2.00076 -2.32464 -2.22289 -0.26511 -2.49048 -0.67615 1.28108 -0.54459 1.26974 -3.05621 2.01979 0.02130 2.04709 0.27236 -1.68916 0.46634 -1.30839 3.01328 -1.98597 2.52249 0.56097 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 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0.00007 0.00038 -0.00008 -0.00002 0.00000 -0.00030 -0.00004 -0.00002 -0.00003 -0.00008 -0.00002 -0.00005 -0.00005 0.00048 0.00006 -0.00011 -0.00002 0.00007 0.00006 -0.00003 -0.00024 0.00013 -0.00001 -0.00007 -0.00032 0.00035 -0.00002 -0.00004 -0.00018 0.00016 -0.00000 -0.00002 -0.00004 -0.00007 0.00018 0.00013 -0.00003 -0.00004 0.00011 -0.00005 0.00000 -0.00041 -0.00002 -0.00005 -0.00002 -0.00004 0.00000 -0.00010 -0.00001 0.00016 -0.00063 0.00040 -0.00013 0.00031 0.00007 0.00021 0.00001 -0.00001 -0.00020 0.00020 0.00002 0.00001 -0.00010 -0.00009 -0.00037 0.00060 0.00015 0.00066 -0.00012 -0.00031 -0.00050 -0.00073 0.00024 -0.00002 -0.00009 -0.00041 0.00023 0.00011 0.00003 0.00008 -0.00002 0.00010 0.00013 -0.00017 0.00035 0.00002 -0.00019 0.00002 -0.00000 0.00000 0.00005 -0.00008 0.00008 0.00006 -0.00012 0.00001 -0.00009 0.00024 0.00006 -0.00076 -0.00001 -0.00020 -0.00062 0.00012 0.00013 0.00021 0.00017 -0.00016 0.00008 -0.00030 -0.00006 0.00028 0.00009 -0.00005 0.00015 -0.00039 0.00001 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0.00008 -0.00004 0.00018 0.00004 -0.00013 0.00009 -0.00005 0.00009 0.00012 0.00003 0.00005 -0.00001 0.00001 -0.00013 -0.00006 -0.00008 -0.00001 0.00002 0.00009 -0.00041 -0.00066 -0.00064 0.00009 0.00011 0.00004 0.00011 0.00010 -0.00010 -0.00004 -0.00005 -0.00011 -0.00009 -0.00006 0.00005 -0.00006 -0.00001 -0.00011 -0.00001 0.00002 -0.00009 0.00002 -0.00000 0.00006 0.00009 -0.00024 -0.00015 -0.00011 -0.00033 -0.00024 -0.00019 0.00021 0.00020 0.00020 0.00020 -0.00016 -0.00014 -0.00013 -0.00011 -0.00012 -0.00011 0.00000 -0.00002 0.00020 0.00017 -0.00001 -0.00004 0.00012 0.00006 0.00011 0.00019 0.00012 0.00017 0.00064 0.00063 -0.00019 -0.00007 -0.00011 -0.00014 -0.00002 -0.00006 -0.00009 0.00003 -0.00002 -0.00001 0.00025 -0.00007 -0.00002 0.00000 -0.00032 -0.00002 -0.00001 -0.00001 -0.00016 -0.00001 -0.00003 0.00003 0.00042 0.00009 -0.00006 -0.00002 0.00008 0.00019 -0.00000 -0.00028 0.00008 -0.00000 -0.00004 -0.00033 0.00030 -0.00000 -0.00001 -0.00032 0.00009 0.00002 -0.00001 -0.00001 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0.00030 0.00014 0.00003 0.00010 -0.00006 -0.00017 0.00059 0.00043 0.00032 3.43739 3.23034 1.86645 1.85510 1.85023 3.46061 1.85238 1.82352 1.86706 3.41945 1.82339 1.87091 3.42240 3.41265 3.29752 3.27994 1.85302 3.44254 3.44340 1.84683 3.33320 3.54862 1.84704 1.85168 3.53972 3.43041 1.82369 1.85902 3.40704 3.35661 1.86674 1.82313 1.82443 1.87574 3.43020 3.23737 1.85533 1.85454 3.29544 1.85094 1.85230 3.42758 1.84624 1.85315 1.82331 1.86012 3.36131 1.87416 1.82433 1.60633 2.30586 1.78388 1.97179 1.87857 1.87504 2.85748 2.89576 1.83547 1.92725 1.69414 1.85887 2.07454 2.14585 1.65469 2.04858 1.61850 1.82727 2.52984 1.69547 1.87435 1.89251 1.49865 1.80637 1.70118 1.76208 2.88088 1.75972 1.85139 1.81585 2.90652 1.83400 1.90594 1.76551 1.58446 1.77980 2.24076 1.67451 2.21561 1.86032 1.95832 1.90674 1.86195 1.84565 1.96289 1.92878 1.82716 1.76586 1.78305 1.88617 1.83930 1.81823 1.85981 1.89216 1.81604 2.94724 1.57940 2.17367 1.69561 2.16052 1.94028 1.85804 1.99772 1.71497 2.04229 1.75245 2.03671 1.84985 3.10493 2.98751 2.99445 3.01903 3.05475 3.05890 3.10051 3.04771 3.05689 3.03764 2.98684 3.08220 2.90652 3.01794 3.12983 3.30752 3.07829 3.21628 3.11192 3.19066 3.15731 3.34890 3.11246 3.14882 3.21667 3.14584 3.14227 3.12239 3.19461 3.07352 3.08005 3.02156 1.10628 -3.01332 -0.78797 -0.19429 1.66694 -2.72648 -1.82713 0.03410 1.92387 2.26554 -2.15641 -0.26664 -2.54908 1.85035 -0.56759 -2.45135 1.49592 -0.38784 -2.34824 -0.32905 1.80148 1.51477 -2.74923 -0.61870 -0.55255 1.46664 -2.68602 -0.94239 2.62212 0.99915 0.71078 -0.96897 -3.11063 -0.88012 0.92139 -3.00353 -1.19322 -1.11315 0.69716 0.79196 2.72821 -1.18314 0.75311 -1.59207 1.33178 2.93588 0.33915 -3.02018 -1.41608 2.39085 -0.96848 0.63561 1.76749 -2.64963 -0.33594 1.53012 -1.94869 -0.08263 -1.52696 2.83595 2.36028 0.44000 0.68747 -1.23281 -2.79036 0.78029 -1.10525 0.55510 -1.19940 -0.14789 -1.73347 2.24916 1.67377 0.08819 -2.21237 1.15164 -2.81148 -0.79285 1.18278 -0.73328 -1.81409 2.14959 -0.12198 0.00189 -2.31761 1.69400 -0.97978 0.80264 2.82618 -0.63022 -2.68335 1.53150 -2.60503 1.62502 -0.44331 -0.94545 -2.77474 0.97837 -0.85092 -2.41927 -0.48907 1.75288 -2.60010 -0.39261 1.53759 -0.16398 1.79354 2.00032 -2.32535 -2.22356 -0.26604 -2.49047 -0.67595 1.28142 -0.54468 1.26984 -3.05597 2.02361 0.02584 2.04738 0.27250 -1.68913 0.46644 -1.30844 3.01311 -1.98538 2.52292 0.56129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001698 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.504058e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 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 28 7 9 11 30 32 14 11 33 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 40 30 31 38 33 34 36 37 38 39 41 1.819 1.7093 0.9877 0.9817 0.9791 1.8314 0.9803 0.965 0.988 1.8096 0.9649 0.9901 1.811 1.8057 1.7449 1.7357 0.9806 1.8217 1.8221 0.9773 1.764 1.8778 0.9774 0.9799 1.8733 1.8151 0.9651 0.9838 1.8031 1.7762 0.9878 0.9648 0.9655 0.9926 1.8151 1.713 0.9818 0.9814 1.7438 0.9795 0.9802 1.814 0.977 0.9807 0.9649 0.9843 1.7788 0.9918 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 2 11 11 33 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 10 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 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 33 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 20 12 8 28 28 9 11 30 11 30 30 11 33 42 33 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 40 40 30 31 31 33 34 34 32 16 36 37 36 37 37 37 39 41 39 41 41 92.0236 132.1557 102.1803 112.9847 107.6166 107.43 163.7021 165.9104 105.1652 110.4368 97.0599 106.5045 118.8568 122.952 94.8169 117.4009 92.6962 104.686 144.909 97.153 107.4083 108.4615 85.914 103.4922 97.4712 100.9612 165.0827 100.8112 106.0647 104.0399 166.5264 105.0849 109.1894 101.1467 90.7956 101.9515 128.3854 95.9533 126.9447 106.5869 112.1987 109.2428 106.6839 105.7532 112.4571 110.5221 104.6914 101.1811 102.1482 108.0657 105.43 104.1765 106.5699 108.4479 104.0467 168.8491 90.4839 124.5273 97.1596 123.7836 111.1901 106.4626 114.444 98.2606 117.017 100.4026 116.7147 105.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 4 6 6 14 17 12 23 17 4 6 29 23 35 1 1 1 4 6 6 14 17 12 23 17 4 6 29 23 35 1 1 8 9 11 16 19 21 25 27 28 30 31 34 37 39 40 42 8 9 11 16 19 21 25 27 28 30 31 34 37 39 40 32 14 10 35 23 20 29 26 26 29 38 32 38 38 26 10 32 14 10 35 23 20 29 26 26 29 38 32 38 38 26 1 1 13 4 1 4 1 6 2 1 2 1 2 6 23 4 1 1 13 4 1 4 1 6 2 1 2 1 2 6 23 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.8957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.174 171.5547 172.9856 175.0038 175.3002 177.6356 174.6378 175.1603 174.0584 171.1261 176.5731 166.5166 172.9261 179.3374 189.4786 176.364 184.2695 178.3069 182.8036 180.8758 191.8921 178.3319 180.4262 184.2914 180.2587 180.0243 178.908 183.0558 176.1288 176.4717 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 39 40 42 3 3 3 39 39 39 40 40 40 3 3 39 39 42 42 3 3 3 40 40 40 42 42 42 20 20 20 10 10 10 1 1 5 5 8 8 5 5 28 28 7 7 7 9 9 9 30 30 30 7 7 11 11 30 30 7 7 9 9 11 11 2 11 42 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 25 25 25 30 30 30 8 34 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 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 29 29 29 29 29 29 32 32 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 10 10 10 20 20 20 12 12 26 26 26 26 32 32 32 32 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 33 33 33 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 33 33 38 38 38 38 38 38 38 38 12 12 12 2 11 33 2 11 33 2 11 33 27 28 27 28 27 28 31 37 41 31 37 41 31 37 41 11 33 42 15 21 22 13 21 27 40 27 40 33 34 33 34 2 33 42 2 33 42 2 33 42 15 16 15 16 15 16 25 31 25 31 25 31 32 32 32 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 40 28 40 30 31 30 31 30 31 8 33 8 33 8 33 37 39 41 37 39 41 10 10 31 39 41 31 39 41 31 39 63.3858 -172.6236 -45.1221 -11.1514 95.4921 -156.2001 -104.6892 1.9543 110.2621 129.8196 -123.5369 -15.2291 -146.0944 105.9718 -32.5426 -140.4765 85.6744 -22.2594 -134.5276 -18.8531 103.2408 86.7598 -157.5657 -35.4719 -31.6743 84.0002 -153.906 -54.0547 150.2973 57.2188 40.7593 -55.4963 -178.1758 -50.4269 52.7925 -172.0636 -68.3351 -63.7497 39.9787 45.3594 156.3124 -67.8164 43.1366 -91.1974 76.2477 168.2231 19.4577 -173.0972 -81.1217 137.0352 -55.5196 36.4558 101.2605 -151.8297 -19.2579 87.6519 -111.6275 -4.7177 -87.439 162.483 135.2485 25.1705 39.4053 -70.6727 -159.7498 44.9596 -63.1187 31.7808 -68.7447 -8.4834 -99.3425 128.8503 95.8855 5.0264 -126.7808 66.0338 -161.0617 -45.3971 67.7492 -42.0151 -103.9316 123.2026 -6.9734 0.1006 -132.7652 97.0588 -56.1132 45.99 161.9375 -36.1298 -153.7622 87.7234 -149.2658 93.1018 -25.4126 -54.2035 -159.0064 56.0227 -48.7802 -138.6395 -28.0303 100.4105 -148.9803 -22.5188 88.0904 -9.3614 102.8113 114.6352 -133.1921 -127.3621 -15.1895 -142.6941 -38.7408 73.4004 -31.2024 72.7508 -175.1079 115.7253 1.2203 117.2895 15.605 -96.7817 26.7194 -74.965 172.6483 -113.7877 144.5279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0443160679 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.175,-.2936,-1.3621;1.4244,-1.7847,.9537;1.9363,-.5158,-1.8486;-3.0767,-2.9957,-.9825;-2.5933,-3.8144,-1.1275;.9531,.73,2.674;.9645,.5319,3.6157;-2.771,-2.6729,-.1017;1.9016,.8377,2.4072;.5085,-1.4874,1.1117;.6051,-.7159,1.7092;2.9127,-.515,-1.8706;3.1404,.3856,-1.5833;3.4893,.8437,1.8148;3.5458,-.0731,1.494;3.4267,1.3697,.9928;-3.7889,.9467,-1.6091;-4.6067,.4394,-1.632;-3.4925,.8791,-.6769;3.2373,-1.7186,.5519;3.1885,-1.3482,-.3598;3.8394,-2.4672,.5015;-2.9205,.6482,.9826;-3.6322,.9029,1.5789;-2.1793,1.2846,1.1729;-2.0817,-1.0094,-2.5858;-2.6714,-.2722,-2.3255;-2.4171,-1.7666,-2.0575;-.9466,2.3568,1.4599;-.3,1.8451,1.9821;-.5105,2.4521,.59;-2.2402,-2.0161,1.3913;-1.271,-2.0036,1.3192;-2.4932,-1.0756,1.2963;3.1631,2.0685,-.644;3.6277,2.8517,-.9546;2.2055,2.262,-.7508;.4653,2.3038,-.9177;.2957,1.347,-1.124;-.6541,-.5885,-1.8197;.1658,2.7944,-1.6901;.19,-.7279,-.4832; 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0.4071599 0.2312671 0.2214559 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= 1.56D-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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 -1.61916041e+00 7.96599834e-01 -5.84328623e-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 0.001749940 -0.000290473 -0.001729477 0.002097330 -0.000193219 -0.000358369 -0.003540513 0.000122497 0.000009488 -0.002392110 0.000467350 -0.001810825 0.001315456 -0.003192772 -0.000770152 -0.002044240 0.000784305 -0.000902788 -0.000219825 -0.000225553 0.002894786 0.000607688 0.000344497 0.001960230 0.000644470 0.000169392 0.000146139 -0.002636849 -0.001652892 -0.000796567 0.000189085 0.001530700 0.001484895 0.001708436 -0.001813929 -0.001156552 0.001167245 0.003591854 0.001285391 0.001114008 0.000961067 0.002306383 -0.000080937 -0.003635800 -0.001187922 0.000132861 0.001473163 -0.002694999 0.000774718 0.001311015 -0.002626592 -0.003220604 -0.000637119 -0.000918244 0.001471899 -0.000086246 0.003395095 -0.001246323 0.001112908 0.002960907 0.000222982 0.000460515 -0.002099682 0.001759157 -0.002320308 0.000290125 0.000009218 -0.001614661 -0.001316876 -0.002356188 0.000579071 0.001739744 -0.000134706 0.000283199 0.000251965 0.000540549 -0.000521755 -0.002709699 -0.001233696 0.001771609 0.000287894 -0.000546761 -0.001419851 0.000376606 -0.001597201 0.002041860 0.001191684 0.002495533 -0.001791071 0.001722473 0.001487240 0.000436154 -0.002546228 -0.002117379 -0.002025541 0.001134608 0.004043297 0.000365502 -0.000226298 -0.000725135 0.003041566 -0.000346548 0.001651236 -0.002778072 0.000615174 0.001749728 0.002180654 -0.000792748 -0.002519110 0.000750697 -0.000554113 0.000180853 0.001377400 0.001864730 -0.000081916 -0.001462301 -0.000672254 0.000413994 0.000132522 0.000480623 -0.000761280 0.001655736 -0.001957927 -0.000072151 -0.001283668 0.001775919 0.004043297 0.001628781 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74417397714 -1070.74417446848 -0.000000491344 -1070.74417446727 0.000000001211 -1070.74417447494 -0.000000007672 -1070.74417447514 -0.000000000201 -1070.74417448 5 1.067092802174e+03 -5.084002233563e+03 1.669878177437e+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) PT32835.500S Tue Nov 5 07:20:44 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 -0.917942 0.399068 0.363871 -0.763904 0.316850 -0.788831 0.341058 0.428187 0.423094 -0.818436 0.416383 -0.688777 0.342182 -0.717210 0.350941 0.389073 -0.714087 0.305085 0.405605 -0.771922 0.394809 0.355176 -0.770926 0.330394 0.458611 -0.835024 0.401568 0.421153 -0.768259 0.380401 0.378468 -0.741036 0.376083 0.375140 -0.761806 0.354127 0.398755 -0.744285 0.437921 0.496329 0.330269 0.431838 -0.00000 -19.12986 -19.12911 -19.12847 -19.12826 -19.12816 -19.12214 -19.11943 -19.11891 -19.11665 -19.11578 -19.11500 -19.11343 -19.11253 -19.10968 -1.03008 -1.02312 -1.02240 -1.01816 -1.01590 -1.01295 -1.01026 -1.00668 -1.00377 -0.99974 -0.99689 -0.99307 -0.99083 -0.98641 -0.54643 -0.54400 -0.53896 -0.53710 -0.53643 -0.53198 -0.53116 -0.52944 -0.52754 -0.52515 -0.52377 -0.52043 -0.51977 -0.51821 -0.44725 -0.43792 -0.43121 -0.42042 -0.41735 -0.40909 -0.40506 -0.39667 -0.39547 -0.38930 -0.38266 -0.37902 -0.37472 -0.36184 -0.33204 -0.33005 -0.32840 -0.32696 -0.32607 -0.32391 -0.32119 -0.31965 -0.31882 -0.31827 -0.31726 -0.31547 -0.31343 -0.31073 -0.00069 0.02460 0.03768 0.04164 0.05572 0.06334 0.06656 0.08088 0.08746 0.09955 0.10176 0.10588 0.10840 0.11116 0.12414 0.12560 0.13139 0.13293 0.14013 0.14281 0.14866 0.15107 0.15220 0.15821 0.16524 0.17147 0.17228 0.17787 0.18339 0.18748 0.18967 0.19178 0.20389 0.20691 0.21127 0.21319 0.21637 0.22069 0.22122 0.22844 0.23319 0.23961 0.24213 0.24604 0.24804 0.25446 0.25681 0.26207 0.26918 0.27004 0.27227 0.27344 0.27615 0.27872 0.28181 0.28692 0.28972 0.29159 0.29438 0.29732 0.30093 0.30391 0.30447 0.30924 0.31741 0.32938 0.34384 0.34955 0.35516 0.36419 0.36820 0.38152 0.40125 0.41371 0.44185 0.44613 0.46122 0.46506 0.47303 0.48234 0.48316 0.49907 0.50435 0.51538 0.52664 0.53705 0.53833 0.54130 0.55658 0.56449 0.56757 0.57193 0.58022 0.58633 0.58886 0.59962 0.60432 0.61638 0.62426 0.62854 0.63341 0.64184 0.64366 0.64956 0.66121 0.66586 0.67329 0.68159 0.69625 0.70367 0.71478 0.73501 0.94793 0.95201 0.95834 0.97296 0.97724 0.98438 0.98960 0.99481 1.00057 1.01203 1.01483 1.01967 1.02074 1.02900 1.03564 1.03895 1.05155 1.05855 1.05976 1.06566 1.07020 1.07228 1.07645 1.08052 1.08543 1.09043 1.09374 1.10255 1.10845 1.11438 1.11806 1.12350 1.12986 1.13142 1.13833 1.14198 1.15149 1.17439 1.17803 1.18296 1.18854 1.21273 1.24285 1.24960 1.25339 1.26390 1.27099 1.28230 1.29079 1.29791 1.30087 1.30444 1.31320 1.31413 1.32431 1.32832 1.33439 1.33982 1.35204 1.36049 1.36875 1.37808 1.38215 1.39276 1.40253 1.41565 1.42156 1.43168 1.44226 1.44511 1.45187 1.45965 1.46733 1.48170 1.48973 1.49828 1.50682 1.53285 1.53569 1.54921 1.55509 1.55993 1.56372 1.58723 1.59833 1.60071 1.61598 1.62405 1.62627 1.63707 1.64180 1.65380 1.66090 1.66825 1.68142 1.69326 1.70336 1.71454 1.72469 1.73441 1.74620 1.75436 1.77459 1.77935 1.78305 1.79627 1.81885 1.82688 1.84354 1.85699 1.88493 1.89140 2.02860 2.03425 2.04120 2.04589 2.05053 2.05654 2.05887 2.18717 2.21507 2.24538 2.25976 2.26707 2.29150 2.30039 2.32681 2.33054 2.34146 2.36085 2.36757 2.36981 2.38033 2.39582 2.39967 2.42654 2.42996 2.46068 2.46396 2.49135 2.53332 2.54747 2.58045 2.58278 2.60212 2.61482 2.62864 2.67093 2.67884 2.69671 2.70237 2.71752 2.73374 2.73448 2.74229 2.75621 2.76493 2.76941 2.77450 2.78665 2.80059 2.83135 2.84008 2.84268 2.85750 2.89762 2.90816 2.93254 3.07379 3.07639 3.08038 3.08834 3.09324 3.09752 3.09776 3.10169 3.10567 3.10882 3.11149 3.11607 3.11828 3.12337 3.13310 3.13595 3.13828 3.14958 3.15268 3.15894 3.16359 3.16500 3.16581 3.17170 3.17930 3.18896 3.19418 3.22029 3.29446 3.30579 3.30846 3.31468 3.31882 3.32400 3.32521 3.33558 3.35315 3.36052 3.36372 3.36946 3.37299 3.40716 3.68827 3.69335 3.70719 3.70867 3.71565 3.72451 3.73256 3.74156 3.74314 3.74714 3.75471 3.75747 3.77948 3.78916 3.90514 3.91409 3.91511 3.92213 3.92805 3.93194 3.93798 3.94016 3.94393 3.95082 3.95999 3.96727 3.98427 3.99901 5.00841 5.00998 5.01546 5.02308 5.02684 5.03165 5.03745 5.04845 5.05194 5.05943 5.07226 5.09682 5.10096 5.12824 5.37699 5.39519 5.40236 5.42728 5.43463 5.43703 5.45240 5.45664 5.46969 5.48416 5.49648 5.50013 5.51384 5.59909 5.65504 5.66694 5.67023 5.67182 5.67671 5.68312 5.68815 5.69783 5.71853 5.72481 5.74622 5.75122 5.77953 5.80968 49.87366 49.89147 49.90441 49.91666 49.91981 49.92637 49.92786 49.93340 49.93745 49.94824 49.95271 49.95765 49.96682 49.99140 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 -0.876070 0.408377 0.365393 -0.749607 0.314874 -0.783824 0.349359 0.415302 0.412103 -0.807457 0.397347 -0.710994 0.356975 -0.732968 0.361245 0.392482 -0.740178 0.318841 0.405922 -0.777254 0.396052 0.361988 -0.748818 0.331094 0.433766 -0.835252 0.419955 0.412569 -0.783041 0.395132 0.383240 -0.768985 0.391908 0.386747 -0.759253 0.360448 0.389011 -0.720742 0.412830 0.477107 0.329165 0.415211 -0.00000 -1.64586722e+00 1.21426482e+00 -5.47706132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1834 3.0864 -1.3921 5.3818 -99.1586 -90.2440 -95.0367 14.4687 -7.0525 10.4718 -4.3455 4.5691 -0.2236 14.4687 -7.0525 10.4718 6.8231 -71.7790 -12.1811 -9.0106 74.0631 21.6439 -72.6247 76.0020 -35.6819 -43.5426 -3804.0792 -1498.2513 -1308.6365 415.1489 -156.9840 65.8340 111.8136 5.8756 31.7337 -741.4396 -864.4678 -468.0955 79.0824 -16.6861 -38.6493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7441745 8.161E-9 1.699E-5 3.7346445,4.3107038,-8.0453484,-8.1976632,-5.9175293,-7.9985511 C01 [X(H28O14)] 1.1672727 1.2593079 1.2389181 0.000014858 0.000004620 -0.000002522 0.000001938 0.000001251 -0.000027031 -0.000006179 0.000002767 0.000004091 -0.000009428 -0.000006041 -0.000014561 0.000006446 -0.000007911 -0.000001150 -0.000014893 0.000001128 0.000010975 0.000006369 0.000002095 0.000006212 0.000005236 0.000017689 0.000017263 0.000009455 -0.000001813 -0.000010546 0.000015941 -0.000018894 0.000036672 0.000002117 0.000009807 -0.000008070 0.000015485 -0.000041996 0.000000793 -0.000025464 0.000034268 -0.000002939 -0.000024805 0.000000094 0.000002874 0.000023376 -0.000001274 -0.000006476 0.000002374 0.000003347 -0.000007313 0.000015604 0.000000790 -0.000031607 -0.000014816 -0.000010244 0.000011910 0.000001213 -0.000004518 0.000028174 -0.000015570 -0.000007102 0.000015162 0.000011065 0.000022135 -0.000027668 0.000002804 -0.000003435 0.000002540 -0.000021736 -0.000047415 -0.000042101 0.000006024 0.000023109 0.000024977 0.000005192 0.000003034 0.000015175 0.000026746 0.000000115 -0.000013032 -0.000030669 0.000013341 0.000013493 -0.000016406 -0.000017083 0.000018143 0.000010014 0.000012858 0.000019472 0.000002087 0.000008992 0.000000347 -0.000005353 -0.000016715 -0.000023547 0.000000099 -0.000032437 0.000048431 0.000010772 0.000016326 -0.000048535 -0.000002004 0.000021653 -0.000007929 0.000036912 -0.000022020 -0.000007835 -0.000006152 0.000016809 0.000000047 -0.000026680 0.000001574 -0.000008909 0.000007473 0.000006864 -0.000014879 -0.000016588 -0.000002380 0.000018399 0.000015710 0.000004302 0.000006400 -0.000003129 0.000007609 0.000002907 -0.000015443 0.000004700 0.000002193 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:.1573,-.3484,-1.3418;1.4184,-1.7165,1.0269;1.9104,-.4905,-1.8058;-2.9413,-3.2186,-1.0713;-2.3463,-3.9682,-1.1939;1.0175,.7883,2.8371;1.0673,.697,3.7964;-2.6706,-2.8113,-.2128;1.9503,.8555,2.5122;.5058,-1.4148,1.2132;.6137,-.6686,1.8401;2.8902,-.4822,-1.8336;3.1192,.4194,-1.5338;3.5014,.7765,1.7373;3.5029,-.1493,1.424;3.4215,1.3052,.9161;-3.7286,1.0176,-1.6095;-4.6655,.7983,-1.6839;-3.5198,.9277,-.6524;3.1874,-1.7797,.5569;3.1695,-1.4074,-.3579;3.7734,-2.5456,.5311;-3.0109,.6913,1.0329;-3.6991,.9449,1.6607;-2.2378,1.2828,1.2271;-2.1533,-1.0404,-2.621;-2.7484,-.325,-2.3078;-2.4494,-1.8406,-2.1361;-.8823,2.2995,1.4788;-.2255,1.8042,2.0105;-.4589,2.392,.5996;-2.2225,-1.9805,1.2548;-1.2485,-1.9046,1.2457;-2.5342,-1.0527,1.1936;3.1525,2.0986,-.6941;3.6579,2.8577,-1.0093;2.2029,2.3211,-.8269;.4307,2.3079,-.979;.2753,1.349,-1.1792;-.6731,-.6359,-1.7927;.0551,2.7986,-1.7208;.1502,-.7336,-.4389; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF174 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1573,-.3484,-1.3418;1.4184,-1.7165,1.0269;1.9104,-.4905,-1.8058;-2.9413,-3.2186,-1.0713;-2.3463,-3.9682,-1.1939;1.0175,.7883,2.8371;1.0673,.697,3.7964;-2.6706,-2.8113,-.2128;1.9503,.8555,2.5122;.5058,-1.4148,1.2132;.6137,-.6686,1.8401;2.8902,-.4822,-1.8336;3.1192,.4194,-1.5338;3.5014,.7765,1.7373;3.5029,-.1493,1.424;3.4215,1.3052,.9161;-3.7286,1.0176,-1.6095;-4.6655,.7983,-1.6839;-3.5198,.9277,-.6524;3.1874,-1.7797,.5569;3.1695,-1.4074,-.3579;3.7734,-2.5456,.5311;-3.0109,.6913,1.0329;-3.6991,.9449,1.6607;-2.2378,1.2828,1.2271;-2.1533,-1.0404,-2.621;-2.7484,-.325,-2.3078;-2.4494,-1.8406,-2.1361;-.8823,2.2995,1.4788;-.2255,1.8042,2.0105;-.4589,2.392,.5996;-2.2226,-1.9805,1.2548;-1.2485,-1.9046,1.2457;-2.5342,-1.0527,1.1936;3.1525,2.0986,-.6941;3.6579,2.8577,-1.0093;2.2029,2.3211,-.8269;.4307,2.3079,-.979;.2753,1.349,-1.1792;-.6731,-.6359,-1.7927;.0551,2.7986,-1.7208;.1502,-.7336,-.4389; Optimization 14H2O CONF174 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF174/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 6 6 6 6 8 9 10 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 28 7 9 11 30 32 14 11 33 42 13 21 35 15 16 20 35 18 19 27 23 21 22 24 25 34 29 27 28 40 30 31 38 33 34 36 37 38 39 41 1.819 1.7093 0.9877 0.9817 0.9791 1.8314 0.9803 0.965 0.988 1.8096 0.9649 0.9901 1.811 1.8057 1.7449 1.7357 0.9806 1.8217 1.8221 0.9773 1.764 1.8778 0.9774 0.9799 1.8733 1.8151 0.9651 0.9838 1.8031 1.7762 0.9878 0.9648 0.9655 0.9926 1.8151 1.713 0.9818 0.9814 1.7438 0.9795 0.9802 1.814 0.977 0.9807 0.9649 0.9843 1.7788 0.9918 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 3 39 39 40 10 1 5 5 8 7 7 7 9 9 11 2 2 2 11 11 33 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 10 13 13 13 16 16 36 31 31 31 37 37 39 1 1 1 1 1 1 2 3 4 4 4 6 6 6 6 6 6 10 10 10 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 33 35 35 35 35 35 35 38 38 38 38 38 38 39 40 42 40 42 42 20 12 8 28 28 9 11 30 11 30 30 11 33 42 33 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 40 40 30 31 31 33 34 34 32 16 36 37 36 37 37 37 39 41 39 41 41 92.0236 132.1557 102.1803 112.9847 107.6166 107.43 163.7021 165.9104 105.1652 110.4368 97.0599 106.5045 118.8568 122.952 94.8169 117.4009 92.6962 104.686 144.909 97.153 107.4083 108.4615 85.914 103.4922 97.4712 100.9612 165.0827 100.8112 106.0647 104.0399 166.5264 105.0849 109.1894 101.1467 90.7956 101.9515 128.3854 95.9533 126.9447 106.5869 112.1987 109.2428 106.6839 105.7532 112.4571 110.5221 104.6914 101.1811 102.1482 108.0657 105.43 104.1765 106.5699 108.4479 104.0467 168.8491 90.4839 124.5273 97.1596 123.7836 111.1901 106.4626 114.444 98.2606 117.017 100.4026 116.7147 105.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 4 6 6 14 17 12 23 17 4 6 29 23 35 1 1 1 4 6 6 14 17 12 23 17 4 6 29 23 35 1 1 1 8 9 11 16 19 21 25 27 28 30 31 34 37 39 40 42 8 9 11 16 19 21 25 27 28 30 31 34 37 39 40 42 32 14 10 35 23 20 29 26 26 29 38 32 38 38 26 10 32 14 10 35 23 20 29 26 26 29 38 32 38 38 26 10 1 1 13 4 1 4 1 6 2 1 2 1 2 6 23 4 1 1 13 4 1 4 1 6 2 1 2 1 2 6 23 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.8957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.174 171.5547 172.9856 175.0038 175.3002 177.6356 174.6378 175.1603 174.0584 171.1261 176.5731 166.5166 172.9261 179.3374 189.4786 176.364 184.2695 178.3069 182.8036 180.8758 191.8921 178.3319 180.4262 184.2914 180.2587 180.0243 178.908 183.0558 176.1288 176.4717 173.144 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 39 40 42 3 3 3 39 39 39 40 40 40 3 3 39 39 42 42 3 3 3 40 40 40 42 42 42 20 20 20 10 10 10 1 1 5 5 8 8 5 5 28 28 7 7 7 9 9 9 30 30 30 7 7 11 11 30 30 7 7 9 9 11 11 2 11 42 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 25 25 25 30 30 30 8 34 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 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 29 29 29 29 29 29 32 32 35 35 35 35 35 35 35 35 35 3 3 3 10 10 10 10 10 10 10 10 10 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 10 10 10 20 20 20 12 12 26 26 26 26 32 32 32 32 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 29 29 29 29 29 29 33 33 33 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 33 33 38 38 38 38 38 38 38 38 38 12 12 12 2 11 33 2 11 33 2 11 33 27 28 27 28 27 28 31 37 41 31 37 41 31 37 41 11 33 42 15 21 22 13 21 27 40 27 40 33 34 33 34 2 33 42 2 33 42 2 33 42 15 16 15 16 15 16 25 31 25 31 25 31 32 32 32 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 40 28 40 30 31 30 31 30 31 8 33 8 33 8 33 37 39 41 37 39 41 10 10 31 39 41 31 39 41 31 39 41 63.3858 -172.6236 -45.1221 -11.1514 95.4921 -156.2001 -104.6892 1.9543 110.2621 129.8196 -123.5369 -15.2291 -146.0944 105.9718 -32.5426 -140.4765 85.6744 -22.2594 -134.5276 -18.8531 103.2408 86.7598 -157.5657 -35.4719 -31.6743 84.0002 -153.906 -54.0547 150.2973 57.2188 40.7593 -55.4963 -178.1758 -50.4269 52.7925 -172.0636 -68.3351 -63.7497 39.9787 45.3594 156.3124 -67.8164 43.1366 -91.1974 76.2477 168.2231 19.4577 -173.0972 -81.1217 137.0352 -55.5196 36.4558 101.2605 -151.8297 -19.2579 87.6519 -111.6275 -4.7177 -87.439 162.483 135.2485 25.1705 39.4053 -70.6727 -159.7498 44.9596 -63.1187 31.7808 -68.7447 -8.4834 -99.3425 128.8503 95.8855 5.0264 -126.7808 66.0338 -161.0617 -45.3971 67.7492 -42.0151 -103.9316 123.2026 -6.9734 0.1006 -132.7652 97.0588 -56.1132 45.99 161.9375 -36.1298 -153.7622 87.7234 -149.2658 93.1018 -25.4126 -54.2035 -159.0064 56.0227 -48.7802 -138.6395 -28.0303 100.4105 -148.9803 -22.5188 88.0904 -9.3614 102.8113 114.6352 -133.1921 -127.3621 -15.1895 -142.6941 -38.7408 73.4004 -31.2024 72.7508 -175.1079 115.7253 1.2203 117.2895 15.605 -96.7817 26.7194 -74.965 172.6483 -113.7877 144.5279 32.1412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00021 0.00024 0.00030 0.00031 0.00044 0.00065 0.00093 0.00099 0.00114 0.00122 0.00124 0.00143 0.00150 0.00168 0.00207 0.00219 0.00232 0.00259 0.00283 0.00318 0.00341 0.00366 0.00388 0.00432 0.00459 0.00480 0.00536 0.00539 0.00565 0.00575 0.00593 0.00647 0.00671 0.00704 0.00742 0.00767 0.00774 0.00814 0.00834 0.00848 0.00903 0.00921 0.00943 0.00986 0.01025 0.01050 0.01067 0.01106 0.01132 0.01163 0.01193 0.01201 0.01250 0.01256 0.01276 0.01307 0.01337 0.01344 0.01368 0.01430 0.01454 0.01482 0.01490 0.01550 0.01575 0.01592 0.01619 0.01670 0.01690 0.01766 0.01815 0.01826 0.01852 0.01935 0.01971 0.01990 0.02090 0.03350 0.03504 0.03746 0.03868 0.04005 0.04085 0.04384 0.04666 0.04774 0.05189 0.05471 0.05561 0.06180 0.06367 0.31084 0.32913 0.33640 0.35335 0.38918 0.39849 0.40536 0.40711 0.41594 0.42363 0.42708 0.43328 0.43626 0.44510 0.45111 0.45562 0.46038 0.46244 0.46514 0.46829 0.47034 0.52564 0.52584 0.52683 0.52713 0.52788 0.52809 0.52845 Angle between quadratic step and forces= 79.11 degrees. 1 2 3 0.00167168 0.00001723 0.00000000 0.00001887 0.00000405 0.00000405 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.43740 3.23008 1.86652 1.85513 1.85023 3.46093 1.85241 1.82353 1.86707 3.41961 1.82340 1.87094 3.42236 3.41223 3.29743 3.28001 1.85304 3.44246 3.44321 1.84683 3.33347 3.54854 1.84704 1.85173 3.54005 3.43010 1.82369 1.85903 3.40737 3.35652 1.86672 1.82314 1.82444 1.87577 3.43011 3.23715 1.85533 1.85455 3.29523 1.85098 1.85228 3.42804 1.84626 1.85316 1.82331 1.86013 3.36135 1.87424 1.82433 1.60611 2.30655 1.78338 1.97195 1.87826 1.87501 2.85714 2.89568 1.83548 1.92749 1.69401 1.85885 2.07444 2.14592 1.65487 2.04903 1.61785 1.82711 2.52914 1.69564 1.87463 1.89301 1.49948 1.80628 1.70119 1.76211 2.88124 1.75949 1.85118 1.81584 2.90643 1.83408 1.90571 1.76534 1.58468 1.77939 2.24075 1.67470 2.21560 1.86029 1.95824 1.90665 1.86199 1.84574 1.96275 1.92897 1.82721 1.76594 1.78282 1.88610 1.84010 1.81822 1.86000 1.89277 1.81596 2.94697 1.57924 2.17341 1.69576 2.16043 1.94063 1.85812 1.99742 1.71497 2.04233 1.75236 2.03706 1.84977 3.10487 2.98755 2.99420 3.01917 3.05439 3.05957 3.10033 3.04800 3.05712 3.03789 2.98671 3.08178 2.90626 3.01813 3.13003 3.30703 3.07813 3.21611 3.11204 3.19052 3.15688 3.34915 3.11248 3.14903 3.21649 3.14611 3.14202 3.12253 3.19493 3.07403 3.08001 3.02193 1.10629 -3.01285 -0.78753 -0.19463 1.66665 -2.72621 -1.82717 0.03411 1.92444 2.26578 -2.15613 -0.26580 -2.54983 1.84956 -0.56798 -2.45178 1.49530 -0.38850 -2.34795 -0.32905 1.80189 1.51424 -2.75004 -0.61910 -0.55282 1.46608 -2.68617 -0.94343 2.62318 0.99866 0.71138 -0.96859 -3.10975 -0.88012 0.92140 -3.00308 -1.19267 -1.11264 0.69776 0.79167 2.72817 -1.18362 0.75288 -1.59169 1.33077 2.93605 0.33960 -3.02112 -1.41584 2.39172 -0.96900 0.63627 1.76733 -2.64993 -0.33611 1.52981 -1.94827 -0.08234 -1.52610 2.83586 2.36053 0.43931 0.68775 -1.23347 -2.78816 0.78469 -1.10163 0.55468 -1.19982 -0.14806 -1.73385 2.24886 1.67352 0.08773 -2.21274 1.15251 -2.81106 -0.79233 1.18245 -0.73330 -1.81395 2.15029 -0.12171 0.00176 -2.31719 1.69400 -0.97936 0.80268 2.82634 -0.63058 -2.68366 1.53106 -2.60518 1.62493 -0.44353 -0.94603 -2.77519 0.97778 -0.85137 -2.41972 -0.48922 1.75249 -2.60020 -0.39303 1.53747 -0.16339 1.79440 2.00076 -2.32464 -2.22289 -0.26511 -2.49048 -0.67615 1.28108 -0.54459 1.26974 -3.05621 2.01979 0.02130 2.04709 0.27236 -1.68916 0.46634 -1.30839 3.01328 -1.98597 2.52249 0.56097 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00124 0.00058 0.00192 0.00126 -0.00153 0.00625 0.00116 -0.00197 0.00581 0.00072 -0.00348 0.00430 -0.00079 0.00083 0.00174 0.00034 0.00126 -0.00092 -0.00001 -0.00417 -0.00369 -0.00210 -0.00162 -0.00151 -0.00103 -0.01175 -0.02370 -0.02050 0.00372 0.00450 0.00130 0.00175 0.00061 0.00091 0.00136 0.00022 -0.00696 -0.00588 -0.00425 -0.00123 -0.00392 0.00097 -0.00358 0.00134 0.00268 -0.00187 0.00305 0.00158 0.00282 0.00325 -0.00183 -0.00191 -0.00115 -0.00109 -0.00117 -0.00040 0.00271 0.00212 0.00201 0.00143 -0.00033 -0.00022 -0.00043 -0.00032 0.00041 0.00052 -0.00083 -0.00168 0.00000 -0.00085 -0.00132 -0.00217 0.00110 0.00007 -0.00164 0.00158 0.00055 -0.00115 0.02177 0.02310 -0.00171 0.00055 0.00082 -0.00241 -0.00014 0.00013 0.00262 0.00488 0.00515 3.43644 3.22982 1.86651 1.85506 1.85032 3.45915 1.85250 1.82355 1.86713 3.41940 1.82341 1.87100 3.42285 3.41254 3.29750 3.27954 1.85299 3.44193 3.44483 1.84686 3.33268 3.54854 1.84702 1.85175 3.54024 3.43034 1.82372 1.85910 3.40683 3.35624 1.86682 1.82314 1.82450 1.87579 3.42991 3.23790 1.85541 1.85460 3.29519 1.85098 1.85230 3.42821 1.84628 1.85322 1.82333 1.86020 3.36122 1.87425 1.82434 1.60732 2.30347 1.78472 1.97192 1.87980 1.87497 2.85939 2.89589 1.83548 1.92715 1.69325 1.85877 2.07530 2.14619 1.65381 2.04752 1.61935 1.82741 2.53097 1.69354 1.87548 1.89101 1.49581 1.80601 1.70030 1.76290 2.88072 1.76054 1.85335 1.81584 2.90551 1.83394 1.90552 1.76446 1.58421 1.78067 2.23964 1.67458 2.21630 1.86044 1.95844 1.90727 1.86259 1.84529 1.96293 1.92779 1.82708 1.76667 1.78327 1.88662 1.83962 1.81820 1.85950 1.89175 1.81600 2.94910 1.57981 2.17689 1.69596 2.15918 1.93786 1.85798 2.00049 1.71263 2.04132 1.75180 2.03695 1.84984 3.10469 2.98832 2.99401 3.01937 3.05440 3.05830 3.10118 3.04758 3.05702 3.03751 2.98691 3.08190 2.90633 3.01854 3.13044 3.30743 3.07826 3.21658 3.11301 3.19080 3.15738 3.34918 3.11218 3.14883 3.21672 3.14627 3.14246 3.12241 3.19445 3.07329 3.07978 3.02067 1.10248 -3.01738 -0.79335 -0.19159 1.66882 -2.72447 -1.82577 0.03464 1.92454 2.26556 -2.15722 -0.26733 -2.54975 1.84937 -0.56879 -2.45285 1.49649 -0.38758 -2.35024 -0.32868 1.80170 1.51499 -2.74664 -0.61626 -0.55330 1.46826 -2.68455 -0.93770 2.61708 1.00164 0.70621 -0.97359 -3.11551 -0.87704 0.92501 -3.00505 -1.19382 -1.11504 0.69618 0.79291 2.72874 -1.18170 0.75413 -1.59323 1.33702 2.93720 0.33763 -3.01530 -1.41512 2.38823 -0.96470 0.63548 1.76816 -2.64818 -0.33577 1.53107 -1.94919 -0.08234 -1.53027 2.83217 2.35843 0.43769 0.68624 -1.23451 -2.79991 0.76099 -1.12213 0.55840 -1.19532 -0.14676 -1.73211 2.24947 1.67443 0.08908 -2.21252 1.14555 -2.81693 -0.79658 1.18121 -0.73722 -1.81298 2.14671 -0.12037 0.00444 -2.31906 1.69705 -0.97778 0.80549 2.82959 -0.63242 -2.68557 1.52992 -2.60627 1.62376 -0.44394 -0.94332 -2.77306 0.97980 -0.84994 -2.42005 -0.48944 1.75206 -2.60051 -0.39262 1.53799 -0.16421 1.79271 2.00076 -2.32550 -2.22420 -0.26728 -2.48938 -0.67608 1.27944 -0.54300 1.27030 -3.05736 2.04155 0.04440 2.04538 0.27291 -1.68834 0.46394 -1.30853 3.01341 -1.98335 2.52737 0.56612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.007910 0.001686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.070420e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1276.3160691565 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) -0.0436556778 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.012058 0.000000 1.818993 3.125513 0.000000 4.232305 5.066149 5.614355 0.000000 4.403709 4.916795 5.530640 0.964971 0.000000 4.415434 3.116412 4.897914 6.855929 7.084449 0.000000 5.321893 3.690333 5.788412 7.422611 7.636740 0.964902 0.000000 3.916311 4.410806 5.376713 0.988010 1.551179 5.988480 6.507970 0.000000 4.417929 3.017331 4.523118 7.305336 7.447441 0.990060 1.566539 6.498008 0.000000 2.790490 0.979100 3.455676 4.511631 4.521942 2.784447 3.383505 3.751367 2.988088 0.000000 3.230440 1.551449 3.873751 5.255183 5.371611 1.811036 2.428503 4.426311 2.135696 0.980586 0.000000 2.780015 3.445565 0.980251 6.486594 6.323167 5.190107 6.034132 6.242944 4.643174 3.979773 4.325940 0.000000 3.065782 3.743200 1.537216 7.083668 7.016956 4.863999 5.718290 6.760459 4.234022 4.211950 4.341063 0.977299 0.000000 4.682886 3.325449 4.085341 8.084416 8.080825 2.716547 3.189266 7.400601 1.735705 3.748423 3.230777 3.835244 3.312666 0.000000 4.345368 2.637948 3.617155 7.561400 7.459892 3.008892 3.503851 6.919326 2.145795 3.260188 2.964853 3.331367 3.036319 0.977410 0.000000 4.299769 3.627028 3.594029 8.056078 8.094986 3.120360 3.769403 7.438687 2.216790 3.998582 3.554389 3.322378 2.622678 0.979891 1.542794 0.000000 4.127754 6.396677 5.840521 4.342172 5.190584 6.507769 7.233774 4.210811 7.018937 5.640433 5.796479 6.790349 6.874310 7.970739 7.928349 7.588560 0.000000 4.969048 7.119391 6.702104 4.413938 5.323390 7.261966 7.931485 4.378696 7.834508 6.327142 6.514617 7.664905 7.795328 8.854552 8.790859 8.509801 0.965054 0.000000 3.952878 5.847854 5.729664 4.207284 5.063623 5.725696 6.394256 3.859339 6.320009 5.017275 5.083972 6.668717 6.716531 7.418303 7.402016 7.126367 0.983758 1.547018 0.000000 3.851629 1.831444 2.979090 6.502540 6.202957 4.062330 4.595979 5.997727 3.506794 2.784787 3.083024 2.736123 3.035067 2.832991 1.873314 3.114532 7.768500 8.563575 7.333415 0.000000 3.341034 2.253724 2.126559 6.413361 6.138408 4.434011 5.109393 6.008175 3.852861 3.092534 3.450957 1.763997 2.173109 3.044561 2.206572 3.007478 7.418277 8.246797 7.091252 0.987826 0.000000 4.627271 2.545442 3.627030 6.936023 6.515354 4.901846 5.338520 6.492219 4.337741 3.524407 3.901339 3.260325 3.671955 3.544766 2.571500 3.886007 8.576678 9.343597 8.164293 0.964763 1.565466 0.000000 4.093677 5.041492 5.802957 4.440688 5.206917 4.415106 4.926359 3.733135 5.179721 4.103126 3.954631 6.664645 6.651327 6.550888 6.579488 6.462729 2.757473 3.182717 1.776194 6.689675 6.673546 7.533722 0.000000 5.055717 5.802929 6.748630 5.037111 5.841058 4.863678 5.228913 4.321720 5.713983 4.842503 4.608280 7.593849 7.547896 7.202938 7.288539 7.168545 3.271142 3.484466 2.320078 7.487731 7.535636 8.324587 0.965454 0.000000 3.872580 4.733204 5.436037 5.102908 5.783265 3.665175 4.227033 4.361463 4.401620 3.847633 3.509217 6.227321 6.088125 5.784022 5.919881 5.667878 3.215493 3.821310 2.302665 6.265798 6.243997 7.160680 0.992614 1.561327 0.000000 2.730250 5.149896 4.181021 2.786931 3.262844 6.571925 7.387450 3.033693 6.839935 4.681060 5.262766 5.135086 5.577845 7.366966 7.010636 7.006598 2.782098 3.251132 3.100990 6.258545 5.795573 6.879539 4.133443 4.966298 4.495828 0.000000 3.062141 5.515249 4.688670 3.152547 3.830833 6.472391 7.270836 3.252174 6.834032 4.916752 5.350410 5.660687 5.965016 7.525683 7.282539 7.149759 1.803101 2.307901 2.214675 6.749518 6.324115 7.451449 3.501707 4.273827 3.916802 0.981797 0.000000 3.106774 4.997903 4.575939 1.809581 2.329206 6.607820 7.348491 2.165694 6.944973 4.486822 5.154223 5.517953 6.039760 7.567276 7.138878 7.326607 3.175374 3.475525 3.318195 6.247317 5.909374 6.806891 4.094897 4.871995 4.594684 0.981385 1.554273 0.000000 4.006077 4.650376 5.135394 6.418104 6.969329 2.781753 3.426440 5.672784 3.343221 3.974166 3.343448 5.739523 5.350037 4.647964 5.022956 4.452893 4.391185 5.154484 3.657931 5.835444 5.790660 6.785981 2.704843 3.130925 1.713026 5.438681 4.970801 5.715202 0.000000 4.002261 4.008103 4.938777 6.488483 6.934396 1.805676 2.467165 5.676601 2.426141 3.395937 2.616863 5.450888 5.066231 3.875685 4.249864 3.840251 5.098466 5.862844 4.325646 5.157977 5.239199 6.091030 3.154743 3.595351 2.221381 5.767014 5.435564 5.951730 0.979497 0.000000 3.414579 4.537256 4.439467 6.358737 6.872569 3.123779 3.927060 5.711990 3.438501 3.974852 3.472316 5.039691 4.609303 4.425854 4.778477 4.042141 4.178599 5.044807 3.616819 5.540796 5.340182 6.503663 3.097262 3.703968 2.188309 5.002553 4.591024 5.418603 0.980185 1.546107 0.000000 3.881957 3.657624 5.354266 2.731304 3.156325 4.546253 4.944882 1.744925 5.199701 2.786635 3.179302 6.158190 6.486107 6.371629 6.013531 6.539572 4.411426 4.724927 3.711782 5.458474 5.657113 6.065852 2.794535 3.301965 3.263401 3.988763 3.963415 3.401276 4.490555 4.345414 4.760119 0.000000 3.330676 2.682524 4.614126 3.156051 3.378670 3.862580 4.317086 2.229719 4.410761 1.821670 2.312764 5.351153 5.674826 5.476498 5.068425 5.676347 4.779343 5.250078 4.096703 4.490851 4.726271 5.112891 3.144848 3.781152 3.337371 4.064129 4.167946 3.589218 4.226474 3.922506 4.416101 0.976997 0.000000 3.764098 4.011401 5.391337 3.160147 3.773049 4.324947 4.775618 2.255972 5.048831 3.061495 3.236455 6.238065 6.447181 6.330081 6.108634 6.411470 3.683750 4.030912 2.881107 5.802616 5.921525 6.515626 1.815138 2.359164 2.354415 3.833595 3.582585 3.422655 3.747986 3.762787 4.065187 0.980651 1.543141 0.000000 3.921602 4.530322 3.079362 8.096287 8.203244 4.329512 5.145630 7.632023 3.642957 4.794544 4.530523 2.833362 1.877809 2.789497 3.108421 1.815132 7.025444 7.986978 6.774450 4.075217 3.522143 4.843117 6.553698 7.336309 5.780309 6.458997 6.580181 6.998407 4.587122 4.337345 3.847346 7.023428 6.257627 6.769975 0.000000 4.758570 5.484918 3.859919 8.970764 9.092713 5.103779 5.871497 8.533566 4.396079 5.755873 5.460881 3.524765 2.551661 3.449559 3.871316 2.484620 7.635879 8.600847 7.441222 4.917290 4.342135 5.619832 7.303169 8.056867 6.499263 7.180752 7.270222 7.787296 5.207220 5.030851 4.444432 7.944391 7.199817 7.647558 0.964855 0.000000 3.402344 4.511519 2.991481 7.563766 7.770784 4.144841 5.030163 7.104195 3.655356 4.582531 4.310118 3.056837 2.226169 3.262971 3.586011 2.356963 6.123280 7.087173 5.892513 4.438516 3.880181 5.291098 5.770515 6.551045 5.001674 5.787500 5.806040 6.377840 3.851659 3.770301 3.020788 6.513175 5.836480 6.156668 0.984336 1.561460 0.000000 2.694881 4.603756 3.271702 6.474616 6.866385 4.149292 5.079893 6.034183 4.075253 4.320911 4.103763 3.816272 3.331977 4.376389 4.609850 3.679947 4.400275 5.361613 4.197440 5.163964 4.657231 6.083644 4.301849 5.087407 3.610939 4.536988 4.336401 5.181037 2.786599 3.101860 1.814041 5.515405 5.051160 4.980382 2.744672 3.273795 1.778751 0.000000 1.709287 3.945963 2.539679 5.587570 5.928381 4.122683 5.080306 5.188496 4.083648 3.662748 3.647184 3.258721 3.012902 4.386531 4.408978 3.780372 4.040598 4.996932 3.854626 4.613360 4.080252 5.507283 4.015626 4.901507 3.480018 3.699486 3.635745 4.302635 3.051029 3.260698 2.188929 4.821722 4.334539 4.392206 3.012592 3.707680 2.187401 0.991805 0.000000 0.987721 3.673157 2.587658 3.512149 3.776537 5.130536 6.003670 3.349372 5.257315 3.321455 3.854172 3.566907 3.944911 5.646475 5.293686 5.279401 3.479044 4.243541 3.442213 4.661834 4.173661 5.368327 3.900109 4.856110 3.904981 1.743759 2.160690 2.173492 4.400398 4.540747 3.864954 3.673635 3.342550 3.543323 4.829116 5.619337 4.236535 3.247528 2.283804 0.000000 3.171395 5.458349 3.777228 6.753251 7.199573 5.073629 5.990032 6.416727 5.028479 5.154042 5.001350 4.337499 3.883805 5.284294 5.519660 4.529458 4.183430 5.127059 4.173980 5.996602 5.408015 6.888909 4.628568 5.381914 4.030525 4.519446 4.238061 5.288348 3.371209 3.871646 2.411178 6.072964 5.711318 5.479967 3.337338 3.672794 2.374842 0.965396 1.563009 3.511588 0.000000 0.981690 2.173214 2.241867 4.016492 4.155104 3.714978 4.563500 3.510631 3.804596 1.822070 2.326600 3.084871 3.367994 4.271666 3.879760 4.085921 4.413850 5.204526 4.034130 3.363143 3.094635 4.165604 3.766835 4.694976 3.541696 3.187776 3.472926 3.295945 3.734111 3.546930 3.349516 3.170621 2.483024 3.157911 4.135328 5.052438 3.700748 3.101798 2.213831 1.587513 3.758801 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:.1962,-.7955,1.1323;-1.1706,-1.5939,-1.4302;-1.3498,-1.575,1.6901;3.7454,-2.4076,-.516;3.3724,-3.2913,-.6214;-1.7181,1.3754,-2.2021;-1.937,1.5988,-3.1149;3.2232,-1.8321,-1.1261;-2.5574,1.063,-1.78;-.4063,-1.0018,-1.5845;-.8037,-.1525,-1.8714;-2.2801,-1.8546,1.8214;-2.7624,-1.0089,1.9068;-3.8628,.2939,-.9332;-3.5919,-.6434,-.9911;-3.7418,.5184,.0129;3.6449,1.4454,1.4837;4.6025,1.489,1.372;3.2745,1.6243,.59;-2.7485,-2.3089,-.8358;-2.6324,-2.2739,.1446;-3.1285,-3.1724,-1.0375;2.5053,1.8291,-.9978;2.9782,2.4614,-1.5534;1.5956,2.2064,-.8744;2.8117,-1.1889,1.8099;3.1542,-.2725,1.7269;3.1778,-1.6629,1.0325;.0229,2.8203,-.5837;-.5975,2.3657,-1.1902;-.2255,2.4904,.3053;2.3141,-.723,-2.1202;1.3703,-.9339,-1.9815;2.4134,.1793,-1.749;-3.3425,.7715,1.7654;-3.9329,1.2058,2.3929;-2.461,1.1965,1.8717;-.7383,1.6364,1.8214;-.333,.7515,1.6305;1.1432,-.9688,1.3532;-.3427,1.9369,2.6492;.1094,-.839,.1555; 0.4071599 0.2312671 0.2214559 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= 1.56D-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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74417447509 -1070.74417448 1 1.067092824007e+03 -5.084002220269e+03 1.669878142310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12846 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340191. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.06D+01 1.31D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.67D+00 1.30D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.76D-02 1.28D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.13D-05 4.16D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.18D-08 1.68D-05. 72 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 8.45D-11 4.86D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.11D-14 2.00D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 7.10D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 709 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.911 -0.101 156.597 0.851 0.969 154.914 146.668 0.799 145.259 0.710 1.198 143.637 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14418.200S Tue Nov 5 07:51:36 2024 -19.12986 -19.12911 -19.12847 -19.12826 -19.12817 -19.12215 -19.11943 -19.11891 -19.11665 -19.11578 -19.11500 -19.11343 -19.11253 -19.10968 -1.03008 -1.02312 -1.02240 -1.01816 -1.01590 -1.01295 -1.01026 -1.00668 -1.00377 -0.99974 -0.99689 -0.99307 -0.99083 -0.98641 -0.54643 -0.54400 -0.53896 -0.53710 -0.53643 -0.53198 -0.53116 -0.52944 -0.52754 -0.52515 -0.52378 -0.52043 -0.51977 -0.51821 -0.44725 -0.43792 -0.43121 -0.42042 -0.41735 -0.40909 -0.40506 -0.39667 -0.39547 -0.38930 -0.38266 -0.37902 -0.37472 -0.36184 -0.33204 -0.33005 -0.32840 -0.32696 -0.32607 -0.32391 -0.32119 -0.31965 -0.31882 -0.31827 -0.31726 -0.31547 -0.31343 -0.31073 -0.00069 0.02460 0.03768 0.04164 0.05572 0.06334 0.06656 0.08088 0.08746 0.09955 0.10176 0.10588 0.10840 0.11116 0.12414 0.12560 0.13139 0.13293 0.14013 0.14281 0.14866 0.15107 0.15220 0.15821 0.16524 0.17147 0.17228 0.17787 0.18339 0.18748 0.18967 0.19178 0.20389 0.20691 0.21127 0.21319 0.21637 0.22069 0.22122 0.22844 0.23319 0.23961 0.24213 0.24604 0.24804 0.25446 0.25681 0.26207 0.26918 0.27003 0.27227 0.27344 0.27615 0.27872 0.28181 0.28692 0.28972 0.29159 0.29438 0.29732 0.30093 0.30391 0.30447 0.30924 0.31741 0.32938 0.34384 0.34955 0.35516 0.36419 0.36820 0.38152 0.40125 0.41371 0.44185 0.44613 0.46121 0.46506 0.47303 0.48234 0.48316 0.49907 0.50435 0.51538 0.52664 0.53705 0.53833 0.54130 0.55658 0.56449 0.56757 0.57193 0.58022 0.58633 0.58886 0.59962 0.60432 0.61638 0.62426 0.62854 0.63341 0.64184 0.64366 0.64956 0.66121 0.66586 0.67329 0.68159 0.69625 0.70367 0.71478 0.73501 0.94793 0.95201 0.95834 0.97296 0.97724 0.98438 0.98960 0.99481 1.00057 1.01203 1.01483 1.01967 1.02074 1.02900 1.03564 1.03895 1.05155 1.05855 1.05976 1.06566 1.07020 1.07228 1.07645 1.08052 1.08543 1.09043 1.09374 1.10255 1.10845 1.11438 1.11806 1.12350 1.12986 1.13142 1.13833 1.14198 1.15149 1.17439 1.17803 1.18296 1.18854 1.21273 1.24285 1.24960 1.25339 1.26390 1.27099 1.28230 1.29079 1.29791 1.30087 1.30444 1.31320 1.31413 1.32431 1.32832 1.33439 1.33982 1.35204 1.36049 1.36875 1.37808 1.38215 1.39276 1.40253 1.41565 1.42156 1.43168 1.44226 1.44511 1.45187 1.45965 1.46733 1.48170 1.48973 1.49828 1.50682 1.53285 1.53569 1.54921 1.55509 1.55993 1.56372 1.58723 1.59833 1.60071 1.61598 1.62405 1.62627 1.63707 1.64180 1.65380 1.66090 1.66825 1.68142 1.69326 1.70336 1.71454 1.72469 1.73441 1.74620 1.75436 1.77459 1.77935 1.78305 1.79627 1.81885 1.82688 1.84354 1.85699 1.88493 1.89140 2.02860 2.03425 2.04120 2.04589 2.05053 2.05654 2.05887 2.18717 2.21507 2.24538 2.25976 2.26707 2.29150 2.30039 2.32681 2.33054 2.34146 2.36085 2.36757 2.36981 2.38033 2.39582 2.39966 2.42654 2.42996 2.46068 2.46396 2.49135 2.53332 2.54747 2.58045 2.58278 2.60212 2.61482 2.62864 2.67093 2.67884 2.69671 2.70237 2.71752 2.73374 2.73448 2.74229 2.75621 2.76493 2.76941 2.77450 2.78665 2.80059 2.83135 2.84008 2.84268 2.85750 2.89762 2.90816 2.93254 3.07379 3.07639 3.08038 3.08834 3.09324 3.09752 3.09776 3.10169 3.10567 3.10882 3.11149 3.11607 3.11828 3.12337 3.13310 3.13595 3.13828 3.14958 3.15268 3.15894 3.16359 3.16500 3.16581 3.17170 3.17930 3.18896 3.19418 3.22029 3.29446 3.30579 3.30846 3.31468 3.31882 3.32400 3.32520 3.33558 3.35315 3.36052 3.36372 3.36946 3.37299 3.40716 3.68827 3.69335 3.70719 3.70867 3.71565 3.72451 3.73256 3.74156 3.74314 3.74714 3.75471 3.75747 3.77948 3.78916 3.90514 3.91409 3.91511 3.92213 3.92805 3.93194 3.93798 3.94016 3.94393 3.95082 3.95999 3.96727 3.98427 3.99901 5.00841 5.00998 5.01546 5.02308 5.02684 5.03165 5.03745 5.04845 5.05194 5.05943 5.07226 5.09682 5.10096 5.12824 5.37699 5.39519 5.40236 5.42728 5.43463 5.43703 5.45240 5.45664 5.46969 5.48416 5.49648 5.50013 5.51384 5.59909 5.65504 5.66694 5.67023 5.67182 5.67671 5.68312 5.68815 5.69783 5.71853 5.72481 5.74622 5.75122 5.77953 5.80968 49.87366 49.89147 49.90441 49.91666 49.91981 49.92637 49.92786 49.93340 49.93745 49.94824 49.95271 49.95765 49.96682 49.99140 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 -0.876071 0.408376 0.365393 -0.749607 0.314873 -0.783823 0.349359 0.415302 0.412103 -0.807457 0.397347 -0.710994 0.356976 -0.732969 0.361245 0.392482 -0.740179 0.318842 0.405923 -0.777254 0.396052 0.361988 -0.748817 0.331094 0.433765 -0.835253 0.419955 0.412569 -0.783042 0.395133 0.383241 -0.768984 0.391908 0.386747 -0.759254 0.360449 0.389012 -0.720741 0.412830 0.477107 0.329164 0.415212 -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 0.016248 -0.019432 -0.022361 -0.001733 0.011374 0.020759 -0.015415 -0.019214 0.016042 -0.002729 -0.004669 0.009670 -0.009793 0.021252 0.00000 -1.64586535e+00 1.21426441e+00 -5.47707825e-01 1.58910700e+02 -1.00641953e-01 1.56597370e+02 8.50688204e-01 9.69455197e-01 1.54914320e+02 -9.4984 -0.0011 -0.0007 0.0004 5.7007 10.2295 26.1772 29.1431 32.8260 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 26.0919 28.7146 32.8112 45.1500 46.0995 51.3354 55.0004 55.6974 61.7872 64.0510 65.3461 71.6835 77.3499 85.8150 98.5596 139.6873 150.7470 162.1037 170.3378 171.2704 184.2176 187.8593 198.8314 200.0789 204.1313 210.0863 213.7335 224.5678 231.1348 234.8207 239.7703 244.3282 247.5746 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF174/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF174 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1276.3160691565 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) -0.0436556778 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.012058 0.000000 1.818993 3.125513 0.000000 4.232305 5.066149 5.614355 0.000000 4.403709 4.916795 5.530640 0.964971 0.000000 4.415434 3.116412 4.897914 6.855929 7.084449 0.000000 5.321893 3.690333 5.788412 7.422611 7.636740 0.964902 0.000000 3.916311 4.410806 5.376713 0.988010 1.551179 5.988480 6.507970 0.000000 4.417929 3.017331 4.523118 7.305336 7.447441 0.990060 1.566539 6.498008 0.000000 2.790490 0.979100 3.455676 4.511631 4.521942 2.784447 3.383505 3.751367 2.988088 0.000000 3.230440 1.551449 3.873751 5.255183 5.371611 1.811036 2.428503 4.426311 2.135696 0.980586 0.000000 2.780015 3.445565 0.980251 6.486594 6.323167 5.190107 6.034132 6.242944 4.643174 3.979773 4.325940 0.000000 3.065782 3.743200 1.537216 7.083668 7.016956 4.863999 5.718290 6.760459 4.234022 4.211950 4.341063 0.977299 0.000000 4.682886 3.325449 4.085341 8.084416 8.080825 2.716547 3.189266 7.400601 1.735705 3.748423 3.230777 3.835244 3.312666 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4.434011 5.109393 6.008175 3.852861 3.092534 3.450957 1.763997 2.173109 3.044561 2.206572 3.007478 7.418277 8.246797 7.091252 0.987826 0.000000 4.627271 2.545442 3.627030 6.936023 6.515354 4.901846 5.338520 6.492219 4.337741 3.524407 3.901339 3.260325 3.671955 3.544766 2.571500 3.886007 8.576678 9.343597 8.164293 0.964763 1.565466 0.000000 4.093677 5.041492 5.802957 4.440688 5.206917 4.415106 4.926359 3.733135 5.179721 4.103126 3.954631 6.664645 6.651327 6.550888 6.579488 6.462729 2.757473 3.182717 1.776194 6.689675 6.673546 7.533722 0.000000 5.055717 5.802929 6.748630 5.037111 5.841058 4.863678 5.228913 4.321720 5.713983 4.842503 4.608280 7.593849 7.547896 7.202938 7.288539 7.168545 3.271142 3.484466 2.320078 7.487731 7.535636 8.324587 0.965454 0.000000 3.872580 4.733204 5.436037 5.102908 5.783265 3.665175 4.227033 4.361463 4.401620 3.847633 3.509217 6.227321 6.088125 5.784022 5.919881 5.667878 3.215493 3.821310 2.302665 6.265798 6.243997 7.160680 0.992614 1.561327 0.000000 2.730250 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4.938777 6.488483 6.934396 1.805676 2.467165 5.676601 2.426141 3.395937 2.616863 5.450888 5.066231 3.875685 4.249864 3.840251 5.098466 5.862844 4.325646 5.157977 5.239199 6.091030 3.154743 3.595351 2.221381 5.767014 5.435564 5.951730 0.979497 0.000000 3.414579 4.537256 4.439467 6.358737 6.872569 3.123779 3.927060 5.711990 3.438501 3.974852 3.472316 5.039691 4.609303 4.425854 4.778477 4.042141 4.178599 5.044807 3.616819 5.540796 5.340182 6.503663 3.097262 3.703968 2.188309 5.002553 4.591024 5.418603 0.980185 1.546107 0.000000 3.881957 3.657624 5.354266 2.731304 3.156325 4.546253 4.944882 1.744925 5.199701 2.786635 3.179302 6.158190 6.486107 6.371629 6.013531 6.539572 4.411426 4.724927 3.711782 5.458474 5.657113 6.065852 2.794535 3.301965 3.263401 3.988763 3.963415 3.401276 4.490555 4.345414 4.760119 0.000000 3.330676 2.682524 4.614126 3.156051 3.378670 3.862580 4.317086 2.229719 4.410761 1.821670 2.312764 5.351153 5.674826 5.476498 5.068425 5.676347 4.779343 5.250078 4.096703 4.490851 4.726271 5.112891 3.144848 3.781152 3.337371 4.064129 4.167946 3.589218 4.226474 3.922506 4.416101 0.976997 0.000000 3.764098 4.011401 5.391337 3.160147 3.773049 4.324947 4.775618 2.255972 5.048831 3.061495 3.236455 6.238065 6.447181 6.330081 6.108634 6.411470 3.683750 4.030912 2.881107 5.802616 5.921525 6.515626 1.815138 2.359164 2.354415 3.833595 3.582585 3.422655 3.747986 3.762787 4.065187 0.980651 1.543141 0.000000 3.921602 4.530322 3.079362 8.096287 8.203244 4.329512 5.145630 7.632023 3.642957 4.794544 4.530523 2.833362 1.877809 2.789497 3.108421 1.815132 7.025444 7.986978 6.774450 4.075217 3.522143 4.843117 6.553698 7.336309 5.780309 6.458997 6.580181 6.998407 4.587122 4.337345 3.847346 7.023428 6.257627 6.769975 0.000000 4.758570 5.484918 3.859919 8.970764 9.092713 5.103779 5.871497 8.533566 4.396079 5.755873 5.460881 3.524765 2.551661 3.449559 3.871316 2.484620 7.635879 8.600847 7.441222 4.917290 4.342135 5.619832 7.303169 8.056867 6.499263 7.180752 7.270222 7.787296 5.207220 5.030851 4.444432 7.944391 7.199817 7.647558 0.964855 0.000000 3.402344 4.511519 2.991481 7.563766 7.770784 4.144841 5.030163 7.104195 3.655356 4.582531 4.310118 3.056837 2.226169 3.262971 3.586011 2.356963 6.123280 7.087173 5.892513 4.438516 3.880181 5.291098 5.770515 6.551045 5.001674 5.787500 5.806040 6.377840 3.851659 3.770301 3.020788 6.513175 5.836480 6.156668 0.984336 1.561460 0.000000 2.694881 4.603756 3.271702 6.474616 6.866385 4.149292 5.079893 6.034183 4.075253 4.320911 4.103763 3.816272 3.331977 4.376389 4.609850 3.679947 4.400275 5.361613 4.197440 5.163964 4.657231 6.083644 4.301849 5.087407 3.610939 4.536988 4.336401 5.181037 2.786599 3.101860 1.814041 5.515405 5.051160 4.980382 2.744672 3.273795 1.778751 0.000000 1.709287 3.945963 2.539679 5.587570 5.928381 4.122683 5.080306 5.188496 4.083648 3.662748 3.647184 3.258721 3.012902 4.386531 4.408978 3.780372 4.040598 4.996932 3.854626 4.613360 4.080252 5.507283 4.015626 4.901507 3.480018 3.699486 3.635745 4.302635 3.051029 3.260698 2.188929 4.821722 4.334539 4.392206 3.012592 3.707680 2.187401 0.991805 0.000000 0.987721 3.673157 2.587658 3.512149 3.776537 5.130536 6.003670 3.349372 5.257315 3.321455 3.854172 3.566907 3.944911 5.646475 5.293686 5.279401 3.479044 4.243541 3.442213 4.661834 4.173661 5.368327 3.900109 4.856110 3.904981 1.743759 2.160690 2.173492 4.400398 4.540747 3.864954 3.673635 3.342550 3.543323 4.829116 5.619337 4.236535 3.247528 2.283804 0.000000 3.171395 5.458349 3.777228 6.753251 7.199573 5.073629 5.990032 6.416727 5.028479 5.154042 5.001350 4.337499 3.883805 5.284294 5.519660 4.529458 4.183430 5.127059 4.173980 5.996602 5.408015 6.888909 4.628568 5.381914 4.030525 4.519446 4.238061 5.288348 3.371209 3.871646 2.411178 6.072964 5.711318 5.479967 3.337338 3.672794 2.374842 0.965396 1.563009 3.511588 0.000000 0.981690 2.173214 2.241867 4.016492 4.155104 3.714978 4.563500 3.510631 3.804596 1.822070 2.326600 3.084871 3.367994 4.271666 3.879760 4.085921 4.413850 5.204526 4.034130 3.363143 3.094635 4.165604 3.766835 4.694976 3.541696 3.187776 3.472926 3.295945 3.734111 3.546930 3.349516 3.170621 2.483024 3.157911 4.135328 5.052438 3.700748 3.101798 2.213831 1.587513 3.758801 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 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0.4071599 0.2312671 0.2214559 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= 1.56D-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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74417447506 -1070.74417448 1 1.067092791671e+03 -5.084002210157e+03 1.669878164535e+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. PT184.600S Tue Nov 5 07:52:01 2024 -19.12986 -19.12911 -19.12847 -19.12826 -19.12816 -19.12214 -19.11943 -19.11891 -19.11664 -19.11578 -19.11500 -19.11343 -19.11253 -19.10968 -1.03008 -1.02312 -1.02240 -1.01816 -1.01590 -1.01295 -1.01026 -1.00668 -1.00377 -0.99974 -0.99689 -0.99307 -0.99083 -0.98641 -0.54643 -0.54400 -0.53896 -0.53710 -0.53643 -0.53198 -0.53116 -0.52944 -0.52754 -0.52515 -0.52377 -0.52043 -0.51977 -0.51821 -0.44725 -0.43792 -0.43121 -0.42042 -0.41735 -0.40909 -0.40506 -0.39667 -0.39547 -0.38930 -0.38266 -0.37902 -0.37472 -0.36184 -0.33204 -0.33005 -0.32840 -0.32696 -0.32607 -0.32391 -0.32119 -0.31965 -0.31882 -0.31827 -0.31726 -0.31547 -0.31343 -0.31073 -0.00069 0.02460 0.03768 0.04164 0.05572 0.06334 0.06656 0.08088 0.08746 0.09955 0.10176 0.10588 0.10840 0.11116 0.12414 0.12560 0.13139 0.13293 0.14013 0.14281 0.14866 0.15107 0.15220 0.15821 0.16524 0.17147 0.17228 0.17787 0.18339 0.18748 0.18967 0.19178 0.20389 0.20691 0.21127 0.21319 0.21637 0.22069 0.22122 0.22844 0.23319 0.23961 0.24213 0.24604 0.24804 0.25446 0.25681 0.26207 0.26918 0.27004 0.27227 0.27344 0.27615 0.27872 0.28181 0.28692 0.28972 0.29159 0.29438 0.29732 0.30093 0.30391 0.30447 0.30924 0.31741 0.32938 0.34384 0.34955 0.35516 0.36419 0.36820 0.38152 0.40125 0.41371 0.44185 0.44613 0.46122 0.46506 0.47303 0.48234 0.48316 0.49907 0.50435 0.51538 0.52664 0.53705 0.53833 0.54130 0.55658 0.56449 0.56757 0.57193 0.58022 0.58633 0.58886 0.59962 0.60432 0.61638 0.62426 0.62854 0.63341 0.64184 0.64366 0.64956 0.66121 0.66586 0.67329 0.68159 0.69625 0.70367 0.71478 0.73501 0.94793 0.95201 0.95834 0.97296 0.97724 0.98438 0.98960 0.99481 1.00057 1.01203 1.01484 1.01967 1.02074 1.02900 1.03564 1.03895 1.05155 1.05855 1.05976 1.06566 1.07020 1.07228 1.07645 1.08052 1.08543 1.09043 1.09374 1.10255 1.10845 1.11438 1.11806 1.12350 1.12986 1.13142 1.13833 1.14198 1.15149 1.17439 1.17803 1.18296 1.18854 1.21273 1.24285 1.24960 1.25339 1.26390 1.27099 1.28230 1.29079 1.29791 1.30087 1.30444 1.31320 1.31413 1.32431 1.32832 1.33439 1.33982 1.35204 1.36049 1.36875 1.37808 1.38215 1.39276 1.40253 1.41565 1.42156 1.43168 1.44226 1.44511 1.45187 1.45965 1.46733 1.48170 1.48973 1.49828 1.50682 1.53285 1.53569 1.54921 1.55509 1.55993 1.56372 1.58723 1.59833 1.60071 1.61598 1.62405 1.62627 1.63707 1.64180 1.65380 1.66090 1.66825 1.68142 1.69326 1.70336 1.71454 1.72469 1.73441 1.74620 1.75436 1.77459 1.77935 1.78305 1.79627 1.81885 1.82688 1.84354 1.85699 1.88493 1.89140 2.02860 2.03425 2.04120 2.04589 2.05053 2.05654 2.05887 2.18717 2.21507 2.24538 2.25976 2.26707 2.29150 2.30039 2.32681 2.33054 2.34146 2.36085 2.36757 2.36981 2.38033 2.39582 2.39967 2.42654 2.42996 2.46068 2.46396 2.49135 2.53332 2.54747 2.58045 2.58278 2.60212 2.61482 2.62864 2.67093 2.67884 2.69671 2.70237 2.71752 2.73374 2.73448 2.74229 2.75621 2.76493 2.76941 2.77450 2.78665 2.80059 2.83135 2.84008 2.84268 2.85750 2.89762 2.90816 2.93254 3.07379 3.07639 3.08038 3.08834 3.09324 3.09752 3.09776 3.10169 3.10567 3.10882 3.11149 3.11607 3.11828 3.12337 3.13310 3.13595 3.13828 3.14958 3.15268 3.15894 3.16359 3.16500 3.16581 3.17170 3.17930 3.18896 3.19418 3.22029 3.29446 3.30579 3.30846 3.31468 3.31882 3.32400 3.32521 3.33558 3.35315 3.36053 3.36372 3.36946 3.37299 3.40716 3.68827 3.69335 3.70719 3.70867 3.71565 3.72451 3.73256 3.74156 3.74314 3.74714 3.75471 3.75747 3.77948 3.78916 3.90514 3.91409 3.91511 3.92213 3.92805 3.93194 3.93798 3.94016 3.94393 3.95082 3.95999 3.96727 3.98427 3.99901 5.00841 5.00998 5.01546 5.02308 5.02684 5.03165 5.03745 5.04845 5.05194 5.05943 5.07226 5.09682 5.10096 5.12824 5.37699 5.39519 5.40236 5.42728 5.43463 5.43703 5.45240 5.45664 5.46969 5.48416 5.49648 5.50013 5.51384 5.59909 5.65504 5.66694 5.67023 5.67182 5.67671 5.68312 5.68815 5.69783 5.71853 5.72481 5.74622 5.75122 5.77953 5.80968 49.87366 49.89147 49.90441 49.91666 49.91981 49.92637 49.92786 49.93340 49.93745 49.94824 49.95271 49.95765 49.96682 49.99140 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 -0.876069 0.408377 0.365393 -0.749607 0.314874 -0.783824 0.349359 0.415302 0.412103 -0.807458 0.397347 -0.710994 0.356976 -0.732968 0.361245 0.392482 -0.740178 0.318841 0.405922 -0.777253 0.396052 0.361987 -0.748819 0.331095 0.433766 -0.835252 0.419955 0.412568 -0.783041 0.395132 0.383240 -0.768985 0.391908 0.386747 -0.759252 0.360448 0.389011 -0.720743 0.412830 0.477106 0.329165 0.415211 -0.00000 -4.1834 3.0864 -1.3921 5.3818 -99.1586 -90.2440 -95.0367 14.4687 -7.0525 10.4717 -4.3455 4.5691 -0.2236 14.4687 -7.0525 10.4717 6.8230 -71.7789 -12.1812 -9.0106 74.0631 21.6439 -72.6246 76.0020 -35.6819 -43.5426 -3804.0800 -1498.2513 -1308.6364 415.1488 -156.9840 65.8340 111.8135 5.8756 31.7337 -741.4398 -864.4679 -468.0956 79.0824 -16.6861 -38.6493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF174 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7441745 RMSD=8.803e-09 Dipole=1.1672738,1.2593086,1.2389182 Quadrupole=3.7346393,4.3107003,-8.0453396,-8.1976689,-5.9175272,-7.9985516 PG=C01 [X(H28O14)] 0 0.157323456 -0.3484456848 -1.3418291465 0 1.4184079066 -1.7164780392 1.0268508865 0 1.9104040751 -0.4905312142 -1.8057843919 0 -2.9413393908 -3.2185519051 -1.0713014875 0 -2.3462602467 -3.9682304414 -1.1939047797 0 1.0175200639 0.7883478133 2.8371442423 0 1.0672868331 0.6969758621 3.7964201547 0 -2.6705727985 -2.8113296002 -0.212803638 0 1.950333465 0.8554849744 2.51222901 0 0.505759436 -1.4148487875 1.2132069497 0 0.6137008589 -0.6686253792 1.840143031 0 2.8902250112 -0.4821944602 -1.8336064464 0 3.1191837017 0.4193717827 -1.5338232689 0 3.5014246403 0.7765004777 1.7372786963 0 3.5029038503 -0.1493339239 1.423974149 0 3.4215251559 1.3052094629 0.9161398778 0 -3.7286289748 1.0176006242 -1.6094916546 0 -4.6654838734 0.7982804607 -1.6838648728 0 -3.5198267166 0.9276610916 -0.6523641319 0 3.1874071854 -1.7796660475 0.556920084 0 3.1694678687 -1.407393986 -0.3578977074 0 3.7734081586 -2.5456329529 0.5311196785 0 -3.0109248703 0.6913454719 1.0328773776 0 -3.6991375808 0.9449012859 1.6607095855 0 -2.2377696085 1.2827677102 1.2271295822 0 -2.153334957 -1.0403883126 -2.6210235806 0 -2.7483770892 -0.3250355465 -2.3077801216 0 -2.4493561445 -1.8405770191 -2.1360641971 0 -0.8823061143 2.2995458692 1.4788031906 0 -0.2255355661 1.804155849 2.0104565256 0 -0.4588766162 2.3920489853 0.5996480866 0 -2.2225495722 -1.9804812009 1.2547558793 0 -1.2485479519 -1.9045732941 1.2457175459 0 -2.5341737448 -1.0526744647 1.193587713 0 3.1525249756 2.098626826 -0.6940877036 0 3.6578627352 2.8577372144 -1.0092537837 0 2.202900669 2.3210885811 -0.8269094184 0 0.4307167264 2.30787357 -0.9790481022 0 0.2753050745 1.3489948396 -1.1792355645 0 -0.6731329626 -0.6359173093 -1.792710852 0 0.0551323717 2.7985700895 -1.7207644132 0 0.1501580598 -0.7336162992 -0.4388854055 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1573,-.3484,-1.3418;1.4184,-1.7165,1.0269;1.9104,-.4905,-1.8058;-2.9413,-3.2186,-1.0713;-2.3463,-3.9682,-1.1939;1.0175,.7883,2.8371;1.0673,.697,3.7964;-2.6706,-2.8113,-.2128;1.9503,.8555,2.5122;.5058,-1.4148,1.2132;.6137,-.6686,1.8401;2.8902,-.4822,-1.8336;3.1192,.4194,-1.5338;3.5014,.7765,1.7373;3.5029,-.1493,1.424;3.4215,1.3052,.9161;-3.7286,1.0176,-1.6095;-4.6655,.7983,-1.6839;-3.5198,.9277,-.6524;3.1874,-1.7797,.5569;3.1695,-1.4074,-.3579;3.7734,-2.5456,.5311;-3.0109,.6913,1.0329;-3.6991,.9449,1.6607;-2.2378,1.2828,1.2271;-2.1533,-1.0404,-2.621;-2.7484,-.325,-2.3078;-2.4494,-1.8406,-2.1361;-.8823,2.2995,1.4788;-.2255,1.8042,2.0105;-.4589,2.392,.5996;-2.2226,-1.9805,1.2548;-1.2485,-1.9046,1.2457;-2.5342,-1.0527,1.1936;3.1525,2.0986,-.6941;3.6579,2.8577,-1.0093;2.2029,2.3211,-.8269;.4307,2.3079,-.979;.2753,1.349,-1.1792;-.6731,-.6359,-1.7927;.0551,2.7986,-1.7208;.1502,-.7336,-.4389; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF174/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF174 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1276.3160691565 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) -0.0436556778 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.012058 0.000000 1.818993 3.125513 0.000000 4.232305 5.066149 5.614355 0.000000 4.403709 4.916795 5.530640 0.964971 0.000000 4.415434 3.116412 4.897914 6.855929 7.084449 0.000000 5.321893 3.690333 5.788412 7.422611 7.636740 0.964902 0.000000 3.916311 4.410806 5.376713 0.988010 1.551179 5.988480 6.507970 0.000000 4.417929 3.017331 4.523118 7.305336 7.447441 0.990060 1.566539 6.498008 0.000000 2.790490 0.979100 3.455676 4.511631 4.521942 2.784447 3.383505 3.751367 2.988088 0.000000 3.230440 1.551449 3.873751 5.255183 5.371611 1.811036 2.428503 4.426311 2.135696 0.980586 0.000000 2.780015 3.445565 0.980251 6.486594 6.323167 5.190107 6.034132 6.242944 4.643174 3.979773 4.325940 0.000000 3.065782 3.743200 1.537216 7.083668 7.016956 4.863999 5.718290 6.760459 4.234022 4.211950 4.341063 0.977299 0.000000 4.682886 3.325449 4.085341 8.084416 8.080825 2.716547 3.189266 7.400601 1.735705 3.748423 3.230777 3.835244 3.312666 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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:.1962,-.7955,1.1323;-1.1706,-1.5939,-1.4302;-1.3498,-1.575,1.6901;3.7454,-2.4076,-.516;3.3724,-3.2913,-.6214;-1.7181,1.3754,-2.2021;-1.937,1.5988,-3.1149;3.2232,-1.8321,-1.1261;-2.5574,1.063,-1.78;-.4063,-1.0018,-1.5845;-.8037,-.1525,-1.8714;-2.2801,-1.8546,1.8214;-2.7624,-1.0089,1.9068;-3.8628,.2939,-.9332;-3.5919,-.6434,-.9911;-3.7418,.5184,.0129;3.6449,1.4454,1.4837;4.6025,1.489,1.372;3.2745,1.6243,.59;-2.7485,-2.3089,-.8358;-2.6324,-2.2739,.1446;-3.1285,-3.1724,-1.0375;2.5053,1.8291,-.9978;2.9782,2.4614,-1.5534;1.5956,2.2064,-.8744;2.8117,-1.1889,1.8099;3.1542,-.2725,1.7269;3.1778,-1.6629,1.0325;.0229,2.8203,-.5837;-.5975,2.3657,-1.1902;-.2255,2.4904,.3053;2.3141,-.723,-2.1202;1.3703,-.9339,-1.9815;2.4134,.1793,-1.749;-3.3425,.7715,1.7654;-3.9329,1.2058,2.3929;-2.461,1.1965,1.8717;-.7383,1.6364,1.8214;-.333,.7515,1.6305;1.1432,-.9688,1.3532;-.3427,1.9369,2.6492;.1094,-.839,.1555; 0.4071599 0.2312671 0.2214559 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= 1.56D-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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74417447506 -1070.74417448 1 1.067092791671e+03 -5.084002210157e+03 1.669878164535e+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. PT10283.100S Tue Nov 5 08:16:38 2024 -19.12986 -19.12911 -19.12847 -19.12826 -19.12816 -19.12214 -19.11943 -19.11891 -19.11664 -19.11578 -19.11500 -19.11343 -19.11253 -19.10968 -1.03008 -1.02312 -1.02240 -1.01816 -1.01590 -1.01295 -1.01026 -1.00668 -1.00377 -0.99974 -0.99689 -0.99307 -0.99083 -0.98641 -0.54643 -0.54400 -0.53896 -0.53710 -0.53643 -0.53198 -0.53116 -0.52944 -0.52754 -0.52515 -0.52377 -0.52043 -0.51977 -0.51821 -0.44725 -0.43792 -0.43121 -0.42042 -0.41735 -0.40909 -0.40506 -0.39667 -0.39547 -0.38930 -0.38266 -0.37902 -0.37472 -0.36184 -0.33204 -0.33005 -0.32840 -0.32696 -0.32607 -0.32391 -0.32119 -0.31965 -0.31882 -0.31827 -0.31726 -0.31547 -0.31343 -0.31073 -0.00069 0.02460 0.03768 0.04164 0.05572 0.06334 0.06656 0.08088 0.08746 0.09955 0.10176 0.10588 0.10840 0.11116 0.12414 0.12560 0.13139 0.13293 0.14013 0.14281 0.14866 0.15107 0.15220 0.15821 0.16524 0.17147 0.17228 0.17787 0.18339 0.18748 0.18967 0.19178 0.20389 0.20691 0.21127 0.21319 0.21637 0.22069 0.22122 0.22844 0.23319 0.23961 0.24213 0.24604 0.24804 0.25446 0.25681 0.26207 0.26918 0.27004 0.27227 0.27344 0.27615 0.27872 0.28181 0.28692 0.28972 0.29159 0.29438 0.29732 0.30093 0.30391 0.30447 0.30924 0.31741 0.32938 0.34384 0.34955 0.35516 0.36419 0.36820 0.38152 0.40125 0.41371 0.44185 0.44613 0.46122 0.46506 0.47303 0.48234 0.48316 0.49907 0.50435 0.51538 0.52664 0.53705 0.53833 0.54130 0.55658 0.56449 0.56757 0.57193 0.58022 0.58633 0.58886 0.59962 0.60432 0.61638 0.62426 0.62854 0.63341 0.64184 0.64366 0.64956 0.66121 0.66586 0.67329 0.68159 0.69625 0.70367 0.71478 0.73501 0.94793 0.95201 0.95834 0.97296 0.97724 0.98438 0.98960 0.99481 1.00057 1.01203 1.01484 1.01967 1.02074 1.02900 1.03564 1.03895 1.05155 1.05855 1.05976 1.06566 1.07020 1.07228 1.07645 1.08052 1.08543 1.09043 1.09374 1.10255 1.10845 1.11438 1.11806 1.12350 1.12986 1.13142 1.13833 1.14198 1.15149 1.17439 1.17803 1.18296 1.18854 1.21273 1.24285 1.24960 1.25339 1.26390 1.27099 1.28230 1.29079 1.29791 1.30087 1.30444 1.31320 1.31413 1.32431 1.32832 1.33439 1.33982 1.35204 1.36049 1.36875 1.37808 1.38215 1.39276 1.40253 1.41565 1.42156 1.43168 1.44226 1.44511 1.45187 1.45965 1.46733 1.48170 1.48973 1.49828 1.50682 1.53285 1.53569 1.54921 1.55509 1.55993 1.56372 1.58723 1.59833 1.60071 1.61598 1.62405 1.62627 1.63707 1.64180 1.65380 1.66090 1.66825 1.68142 1.69326 1.70336 1.71454 1.72469 1.73441 1.74620 1.75436 1.77459 1.77935 1.78305 1.79627 1.81885 1.82688 1.84354 1.85699 1.88493 1.89140 2.02860 2.03425 2.04120 2.04589 2.05053 2.05654 2.05887 2.18717 2.21507 2.24538 2.25976 2.26707 2.29150 2.30039 2.32681 2.33054 2.34146 2.36085 2.36757 2.36981 2.38033 2.39582 2.39967 2.42654 2.42996 2.46068 2.46396 2.49135 2.53332 2.54747 2.58045 2.58278 2.60212 2.61482 2.62864 2.67093 2.67884 2.69671 2.70237 2.71752 2.73374 2.73448 2.74229 2.75621 2.76493 2.76941 2.77450 2.78665 2.80059 2.83135 2.84008 2.84268 2.85750 2.89762 2.90816 2.93254 3.07379 3.07639 3.08038 3.08834 3.09324 3.09752 3.09776 3.10169 3.10567 3.10882 3.11149 3.11607 3.11828 3.12337 3.13310 3.13595 3.13828 3.14958 3.15268 3.15894 3.16359 3.16500 3.16581 3.17170 3.17930 3.18896 3.19418 3.22029 3.29446 3.30579 3.30846 3.31468 3.31882 3.32400 3.32521 3.33558 3.35315 3.36053 3.36372 3.36946 3.37299 3.40716 3.68827 3.69335 3.70719 3.70867 3.71565 3.72451 3.73256 3.74156 3.74314 3.74714 3.75471 3.75747 3.77948 3.78916 3.90514 3.91409 3.91511 3.92213 3.92805 3.93194 3.93798 3.94016 3.94393 3.95082 3.95999 3.96727 3.98427 3.99901 5.00841 5.00998 5.01546 5.02308 5.02684 5.03165 5.03745 5.04845 5.05194 5.05943 5.07226 5.09682 5.10096 5.12824 5.37699 5.39519 5.40236 5.42728 5.43463 5.43703 5.45240 5.45664 5.46969 5.48416 5.49648 5.50013 5.51384 5.59909 5.65504 5.66694 5.67023 5.67182 5.67671 5.68312 5.68815 5.69783 5.71853 5.72481 5.74622 5.75122 5.77953 5.80968 49.87366 49.89147 49.90441 49.91666 49.91981 49.92637 49.92786 49.93340 49.93745 49.94824 49.95271 49.95765 49.96682 49.99140 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 -0.876069 0.408377 0.365393 -0.749607 0.314874 -0.783824 0.349359 0.415302 0.412103 -0.807458 0.397347 -0.710994 0.356976 -0.732968 0.361245 0.392482 -0.740178 0.318841 0.405922 -0.777253 0.396052 0.361987 -0.748819 0.331095 0.433766 -0.835252 0.419955 0.412568 -0.783041 0.395132 0.383240 -0.768985 0.391908 0.386747 -0.759252 0.360448 0.389011 -0.720743 0.412830 0.477106 0.329165 0.415211 -0.00000 -4.1834 3.0864 -1.3921 5.3818 -99.1586 -90.2440 -95.0367 14.4687 -7.0525 10.4717 -4.3455 4.5691 -0.2236 14.4687 -7.0525 10.4717 6.8230 -71.7789 -12.1812 -9.0106 74.0631 21.6439 -72.6246 76.0020 -35.6819 -43.5426 -3804.0800 -1498.2513 -1308.6364 415.1488 -156.9840 65.8340 111.8135 5.8756 31.7337 -741.4398 -864.4679 -468.0956 79.0824 -16.6861 -38.6493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF174water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7441745 RMSD=8.803e-09 Dipole=1.1672738,1.2593086,1.2389182 Quadrupole=3.7346393,4.3107003,-8.0453396,-8.1976689,-5.9175272,-7.9985516 PG=C01 [X(H28O14)] 0 0.157323456 -0.3484456848 -1.3418291465 0 1.4184079066 -1.7164780392 1.0268508865 0 1.9104040751 -0.4905312142 -1.8057843919 0 -2.9413393908 -3.2185519051 -1.0713014875 0 -2.3462602467 -3.9682304414 -1.1939047797 0 1.0175200639 0.7883478133 2.8371442423 0 1.0672868331 0.6969758621 3.7964201547 0 -2.6705727985 -2.8113296002 -0.212803638 0 1.950333465 0.8554849744 2.51222901 0 0.505759436 -1.4148487875 1.2132069497 0 0.6137008589 -0.6686253792 1.840143031 0 2.8902250112 -0.4821944602 -1.8336064464 0 3.1191837017 0.4193717827 -1.5338232689 0 3.5014246403 0.7765004777 1.7372786963 0 3.5029038503 -0.1493339239 1.423974149 0 3.4215251559 1.3052094629 0.9161398778 0 -3.7286289748 1.0176006242 -1.6094916546 0 -4.6654838734 0.7982804607 -1.6838648728 0 -3.5198267166 0.9276610916 -0.6523641319 0 3.1874071854 -1.7796660475 0.556920084 0 3.1694678687 -1.407393986 -0.3578977074 0 3.7734081586 -2.5456329529 0.5311196785 0 -3.0109248703 0.6913454719 1.0328773776 0 -3.6991375808 0.9449012859 1.6607095855 0 -2.2377696085 1.2827677102 1.2271295822 0 -2.153334957 -1.0403883126 -2.6210235806 0 -2.7483770892 -0.3250355465 -2.3077801216 0 -2.4493561445 -1.8405770191 -2.1360641971 0 -0.8823061143 2.2995458692 1.4788031906 0 -0.2255355661 1.804155849 2.0104565256 0 -0.4588766162 2.3920489853 0.5996480866 0 -2.2225495722 -1.9804812009 1.2547558793 0 -1.2485479519 -1.9045732941 1.2457175459 0 -2.5341737448 -1.0526744647 1.193587713 0 3.1525249756 2.098626826 -0.6940877036 0 3.6578627352 2.8577372144 -1.0092537837 0 2.202900669 2.3210885811 -0.8269094184 0 0.4307167264 2.30787357 -0.9790481022 0 0.2753050745 1.3489948396 -1.1792355645 0 -0.6731329626 -0.6359173093 -1.792710852 0 0.0551323717 2.7985700895 -1.7207644132 0 0.1501580598 -0.7336162992 -0.4388854055 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1573,-.3484,-1.3418;1.4184,-1.7165,1.0269;1.9104,-.4905,-1.8058;-2.9413,-3.2186,-1.0713;-2.3463,-3.9682,-1.1939;1.0175,.7883,2.8371;1.0673,.697,3.7964;-2.6706,-2.8113,-.2128;1.9503,.8555,2.5122;.5058,-1.4148,1.2132;.6137,-.6686,1.8401;2.8902,-.4822,-1.8336;3.1192,.4194,-1.5338;3.5014,.7765,1.7373;3.5029,-.1493,1.424;3.4215,1.3052,.9161;-3.7286,1.0176,-1.6095;-4.6655,.7983,-1.6839;-3.5198,.9277,-.6524;3.1874,-1.7797,.5569;3.1695,-1.4074,-.3579;3.7734,-2.5456,.5311;-3.0109,.6913,1.0329;-3.6991,.9449,1.6607;-2.2378,1.2828,1.2271;-2.1533,-1.0404,-2.621;-2.7484,-.325,-2.3078;-2.4494,-1.8406,-2.1361;-.8823,2.2995,1.4788;-.2255,1.8042,2.0105;-.4589,2.392,.5996;-2.2226,-1.9805,1.2548;-1.2485,-1.9046,1.2457;-2.5342,-1.0527,1.1936;3.1525,2.0986,-.6941;3.6579,2.8577,-1.0093;2.2029,2.3211,-.8269;.4307,2.3079,-.979;.2753,1.349,-1.1792;-.6731,-.6359,-1.7927;.0551,2.7986,-1.7208;.1502,-.7336,-.4389; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF174/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF174 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1276.3160691565 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) -0.0436556778 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.012058 0.000000 1.818993 3.125513 0.000000 4.232305 5.066149 5.614355 0.000000 4.403709 4.916795 5.530640 0.964971 0.000000 4.415434 3.116412 4.897914 6.855929 7.084449 0.000000 5.321893 3.690333 5.788412 7.422611 7.636740 0.964902 0.000000 3.916311 4.410806 5.376713 0.988010 1.551179 5.988480 6.507970 0.000000 4.417929 3.017331 4.523118 7.305336 7.447441 0.990060 1.566539 6.498008 0.000000 2.790490 0.979100 3.455676 4.511631 4.521942 2.784447 3.383505 3.751367 2.988088 0.000000 3.230440 1.551449 3.873751 5.255183 5.371611 1.811036 2.428503 4.426311 2.135696 0.980586 0.000000 2.780015 3.445565 0.980251 6.486594 6.323167 5.190107 6.034132 6.242944 4.643174 3.979773 4.325940 0.000000 3.065782 3.743200 1.537216 7.083668 7.016956 4.863999 5.718290 6.760459 4.234022 4.211950 4.341063 0.977299 0.000000 4.682886 3.325449 4.085341 8.084416 8.080825 2.716547 3.189266 7.400601 1.735705 3.748423 3.230777 3.835244 3.312666 0.000000 4.345368 2.637948 3.617155 7.561400 7.459892 3.008892 3.503851 6.919326 2.145795 3.260188 2.964853 3.331367 3.036319 0.977410 0.000000 4.299769 3.627028 3.594029 8.056078 8.094986 3.120360 3.769403 7.438687 2.216790 3.998582 3.554389 3.322378 2.622678 0.979891 1.542794 0.000000 4.127754 6.396677 5.840521 4.342172 5.190584 6.507769 7.233774 4.210811 7.018937 5.640433 5.796479 6.790349 6.874310 7.970739 7.928349 7.588560 0.000000 4.969048 7.119391 6.702104 4.413938 5.323390 7.261966 7.931485 4.378696 7.834508 6.327142 6.514617 7.664905 7.795328 8.854552 8.790859 8.509801 0.965054 0.000000 3.952878 5.847854 5.729664 4.207284 5.063623 5.725696 6.394256 3.859339 6.320009 5.017275 5.083972 6.668717 6.716531 7.418303 7.402016 7.126367 0.983758 1.547018 0.000000 3.851629 1.831444 2.979090 6.502540 6.202957 4.062330 4.595979 5.997727 3.506794 2.784787 3.083024 2.736123 3.035067 2.832991 1.873314 3.114532 7.768500 8.563575 7.333415 0.000000 3.341034 2.253724 2.126559 6.413361 6.138408 4.434011 5.109393 6.008175 3.852861 3.092534 3.450957 1.763997 2.173109 3.044561 2.206572 3.007478 7.418277 8.246797 7.091252 0.987826 0.000000 4.627271 2.545442 3.627030 6.936023 6.515354 4.901846 5.338520 6.492219 4.337741 3.524407 3.901339 3.260325 3.671955 3.544766 2.571500 3.886007 8.576678 9.343597 8.164293 0.964763 1.565466 0.000000 4.093677 5.041492 5.802957 4.440688 5.206917 4.415106 4.926359 3.733135 5.179721 4.103126 3.954631 6.664645 6.651327 6.550888 6.579488 6.462729 2.757473 3.182717 1.776194 6.689675 6.673546 7.533722 0.000000 5.055717 5.802929 6.748630 5.037111 5.841058 4.863678 5.228913 4.321720 5.713983 4.842503 4.608280 7.593849 7.547896 7.202938 7.288539 7.168545 3.271142 3.484466 2.320078 7.487731 7.535636 8.324587 0.965454 0.000000 3.872580 4.733204 5.436037 5.102908 5.783265 3.665175 4.227033 4.361463 4.401620 3.847633 3.509217 6.227321 6.088125 5.784022 5.919881 5.667878 3.215493 3.821310 2.302665 6.265798 6.243997 7.160680 0.992614 1.561327 0.000000 2.730250 5.149896 4.181021 2.786931 3.262844 6.571925 7.387450 3.033693 6.839935 4.681060 5.262766 5.135086 5.577845 7.366966 7.010636 7.006598 2.782098 3.251132 3.100990 6.258545 5.795573 6.879539 4.133443 4.966298 4.495828 0.000000 3.062141 5.515249 4.688670 3.152547 3.830833 6.472391 7.270836 3.252174 6.834032 4.916752 5.350410 5.660687 5.965016 7.525683 7.282539 7.149759 1.803101 2.307901 2.214675 6.749518 6.324115 7.451449 3.501707 4.273827 3.916802 0.981797 0.000000 3.106774 4.997903 4.575939 1.809581 2.329206 6.607820 7.348491 2.165694 6.944973 4.486822 5.154223 5.517953 6.039760 7.567276 7.138878 7.326607 3.175374 3.475525 3.318195 6.247317 5.909374 6.806891 4.094897 4.871995 4.594684 0.981385 1.554273 0.000000 4.006077 4.650376 5.135394 6.418104 6.969329 2.781753 3.426440 5.672784 3.343221 3.974166 3.343448 5.739523 5.350037 4.647964 5.022956 4.452893 4.391185 5.154484 3.657931 5.835444 5.790660 6.785981 2.704843 3.130925 1.713026 5.438681 4.970801 5.715202 0.000000 4.002261 4.008103 4.938777 6.488483 6.934396 1.805676 2.467165 5.676601 2.426141 3.395937 2.616863 5.450888 5.066231 3.875685 4.249864 3.840251 5.098466 5.862844 4.325646 5.157977 5.239199 6.091030 3.154743 3.595351 2.221381 5.767014 5.435564 5.951730 0.979497 0.000000 3.414579 4.537256 4.439467 6.358737 6.872569 3.123779 3.927060 5.711990 3.438501 3.974852 3.472316 5.039691 4.609303 4.425854 4.778477 4.042141 4.178599 5.044807 3.616819 5.540796 5.340182 6.503663 3.097262 3.703968 2.188309 5.002553 4.591024 5.418603 0.980185 1.546107 0.000000 3.881957 3.657624 5.354266 2.731304 3.156325 4.546253 4.944882 1.744925 5.199701 2.786635 3.179302 6.158190 6.486107 6.371629 6.013531 6.539572 4.411426 4.724927 3.711782 5.458474 5.657113 6.065852 2.794535 3.301965 3.263401 3.988763 3.963415 3.401276 4.490555 4.345414 4.760119 0.000000 3.330676 2.682524 4.614126 3.156051 3.378670 3.862580 4.317086 2.229719 4.410761 1.821670 2.312764 5.351153 5.674826 5.476498 5.068425 5.676347 4.779343 5.250078 4.096703 4.490851 4.726271 5.112891 3.144848 3.781152 3.337371 4.064129 4.167946 3.589218 4.226474 3.922506 4.416101 0.976997 0.000000 3.764098 4.011401 5.391337 3.160147 3.773049 4.324947 4.775618 2.255972 5.048831 3.061495 3.236455 6.238065 6.447181 6.330081 6.108634 6.411470 3.683750 4.030912 2.881107 5.802616 5.921525 6.515626 1.815138 2.359164 2.354415 3.833595 3.582585 3.422655 3.747986 3.762787 4.065187 0.980651 1.543141 0.000000 3.921602 4.530322 3.079362 8.096287 8.203244 4.329512 5.145630 7.632023 3.642957 4.794544 4.530523 2.833362 1.877809 2.789497 3.108421 1.815132 7.025444 7.986978 6.774450 4.075217 3.522143 4.843117 6.553698 7.336309 5.780309 6.458997 6.580181 6.998407 4.587122 4.337345 3.847346 7.023428 6.257627 6.769975 0.000000 4.758570 5.484918 3.859919 8.970764 9.092713 5.103779 5.871497 8.533566 4.396079 5.755873 5.460881 3.524765 2.551661 3.449559 3.871316 2.484620 7.635879 8.600847 7.441222 4.917290 4.342135 5.619832 7.303169 8.056867 6.499263 7.180752 7.270222 7.787296 5.207220 5.030851 4.444432 7.944391 7.199817 7.647558 0.964855 0.000000 3.402344 4.511519 2.991481 7.563766 7.770784 4.144841 5.030163 7.104195 3.655356 4.582531 4.310118 3.056837 2.226169 3.262971 3.586011 2.356963 6.123280 7.087173 5.892513 4.438516 3.880181 5.291098 5.770515 6.551045 5.001674 5.787500 5.806040 6.377840 3.851659 3.770301 3.020788 6.513175 5.836480 6.156668 0.984336 1.561460 0.000000 2.694881 4.603756 3.271702 6.474616 6.866385 4.149292 5.079893 6.034183 4.075253 4.320911 4.103763 3.816272 3.331977 4.376389 4.609850 3.679947 4.400275 5.361613 4.197440 5.163964 4.657231 6.083644 4.301849 5.087407 3.610939 4.536988 4.336401 5.181037 2.786599 3.101860 1.814041 5.515405 5.051160 4.980382 2.744672 3.273795 1.778751 0.000000 1.709287 3.945963 2.539679 5.587570 5.928381 4.122683 5.080306 5.188496 4.083648 3.662748 3.647184 3.258721 3.012902 4.386531 4.408978 3.780372 4.040598 4.996932 3.854626 4.613360 4.080252 5.507283 4.015626 4.901507 3.480018 3.699486 3.635745 4.302635 3.051029 3.260698 2.188929 4.821722 4.334539 4.392206 3.012592 3.707680 2.187401 0.991805 0.000000 0.987721 3.673157 2.587658 3.512149 3.776537 5.130536 6.003670 3.349372 5.257315 3.321455 3.854172 3.566907 3.944911 5.646475 5.293686 5.279401 3.479044 4.243541 3.442213 4.661834 4.173661 5.368327 3.900109 4.856110 3.904981 1.743759 2.160690 2.173492 4.400398 4.540747 3.864954 3.673635 3.342550 3.543323 4.829116 5.619337 4.236535 3.247528 2.283804 0.000000 3.171395 5.458349 3.777228 6.753251 7.199573 5.073629 5.990032 6.416727 5.028479 5.154042 5.001350 4.337499 3.883805 5.284294 5.519660 4.529458 4.183430 5.127059 4.173980 5.996602 5.408015 6.888909 4.628568 5.381914 4.030525 4.519446 4.238061 5.288348 3.371209 3.871646 2.411178 6.072964 5.711318 5.479967 3.337338 3.672794 2.374842 0.965396 1.563009 3.511588 0.000000 0.981690 2.173214 2.241867 4.016492 4.155104 3.714978 4.563500 3.510631 3.804596 1.822070 2.326600 3.084871 3.367994 4.271666 3.879760 4.085921 4.413850 5.204526 4.034130 3.363143 3.094635 4.165604 3.766835 4.694976 3.541696 3.187776 3.472926 3.295945 3.734111 3.546930 3.349516 3.170621 2.483024 3.157911 4.135328 5.052438 3.700748 3.101798 2.213831 1.587513 3.758801 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:.1962,-.7955,1.1323;-1.1706,-1.5939,-1.4302;-1.3498,-1.575,1.6901;3.7454,-2.4076,-.516;3.3724,-3.2913,-.6214;-1.7181,1.3754,-2.2021;-1.937,1.5988,-3.1149;3.2232,-1.8321,-1.1261;-2.5574,1.063,-1.78;-.4063,-1.0018,-1.5845;-.8037,-.1525,-1.8714;-2.2801,-1.8546,1.8214;-2.7624,-1.0089,1.9068;-3.8628,.2939,-.9332;-3.5919,-.6434,-.9911;-3.7418,.5184,.0129;3.6449,1.4454,1.4837;4.6025,1.489,1.372;3.2745,1.6243,.59;-2.7485,-2.3089,-.8358;-2.6324,-2.2739,.1446;-3.1285,-3.1724,-1.0375;2.5053,1.8291,-.9978;2.9782,2.4614,-1.5534;1.5956,2.2064,-.8744;2.8117,-1.1889,1.8099;3.1542,-.2725,1.7269;3.1778,-1.6629,1.0325;.0229,2.8203,-.5837;-.5975,2.3657,-1.1902;-.2255,2.4904,.3053;2.3141,-.723,-2.1202;1.3703,-.9339,-1.9815;2.4134,.1793,-1.749;-3.3425,.7715,1.7654;-3.9329,1.2058,2.3929;-2.461,1.1965,1.8717;-.7383,1.6364,1.8214;-.333,.7515,1.6305;1.1432,-.9688,1.3532;-.3427,1.9369,2.6492;.1094,-.839,.1555; 0.4071599 0.2312671 0.2214559 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= 8.43D-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= 876 876 876 876 876 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75526370120 -1070.78096724082 -0.025703539619 -1070.78106827009 -0.000101029263 -1070.78108592964 -0.000017659555 -1070.78109550920 -0.000009579559 -1070.78109558818 -0.000000078981 -1070.78109560320 -0.000000015018 -1070.78109560372 -0.000000000521 -1070.78109560 8 1.066998574910e+03 -5.084288745134e+03 1.670221995143e+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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1.89399 1.89916 1.94542 1.95118 1.99468 2.01502 2.05336 2.07014 2.08756 2.10993 2.11291 2.12718 2.13142 2.15668 2.16402 2.19951 2.20414 2.22641 2.23315 2.24581 2.25415 2.27110 2.28020 2.28867 2.29921 2.31026 2.32155 2.33050 2.34551 2.35144 2.39330 2.42922 2.69773 2.71578 2.73100 2.73644 2.74540 2.75324 2.75839 2.76280 2.77635 2.77851 2.79279 2.80348 2.81860 2.83711 2.85672 2.86732 2.87309 2.87721 2.88440 2.89275 2.90504 2.94417 2.96456 2.98138 2.98614 3.02776 3.08088 3.10005 3.11077 3.12615 3.13340 3.15109 3.15576 3.16499 3.18194 3.19019 3.20424 3.21965 3.22029 3.22506 3.23180 3.24151 3.25010 3.26070 3.26867 3.27843 3.29160 3.30111 3.30444 3.31158 3.32521 3.33700 3.34161 3.34743 3.36353 3.36578 3.37645 3.38241 3.38680 3.38993 3.40255 3.40625 3.41529 3.43097 3.43399 3.44281 3.44876 3.45948 3.46122 3.46531 3.46839 3.47200 3.47404 3.48218 3.49410 3.50002 3.50799 3.51496 3.51817 3.52605 3.52663 3.53774 3.54878 3.55096 3.55328 3.56374 3.56912 3.57445 3.58203 3.59133 3.59743 3.62052 3.62396 3.64182 3.65067 3.65970 3.67630 3.68995 3.81321 3.83028 3.83397 3.83829 3.84426 3.85991 3.89413 3.93034 3.95932 3.96524 3.97242 3.98423 4.00757 4.02108 4.02820 4.04959 4.05032 4.05423 4.06300 4.06834 4.09034 4.09912 4.11878 4.12713 4.13345 4.13532 4.14675 4.16110 4.16924 4.18165 4.18833 4.19713 4.20237 4.20856 4.22493 4.23986 4.25170 4.26485 4.27160 4.28609 4.30000 4.32334 4.33619 4.33899 4.35507 4.35978 4.36252 4.36643 4.37485 4.38649 4.39733 4.41307 4.42269 4.44288 4.46682 4.49773 4.63562 4.64183 4.64903 4.65420 4.65528 4.66272 4.67616 4.73730 4.74600 4.75979 4.76924 4.77415 4.79112 4.80468 4.84143 4.85120 4.85613 4.86726 4.87174 4.87439 4.89148 4.89685 4.90079 4.90199 4.90709 4.92800 4.93332 4.96214 5.02787 5.04345 5.04449 5.04993 5.05354 5.06949 5.08024 5.12675 5.14211 5.15367 5.16082 5.16588 5.17235 5.17718 5.19269 5.20087 5.21482 5.22290 5.22887 5.24480 5.25121 5.26064 5.26578 5.26736 5.27251 5.27781 5.28701 5.29244 5.29679 5.29978 5.30678 5.31553 5.31689 5.32248 5.33086 5.34360 5.34838 5.35270 5.36640 5.37333 5.37798 5.38459 5.38880 5.39274 5.39672 5.40324 5.41328 5.41665 5.41961 5.42315 5.43484 5.44197 5.44660 5.44765 5.45976 5.46670 5.46808 5.47099 5.47538 5.48113 5.49340 5.50012 5.50080 5.52389 5.53811 5.54667 5.55157 5.55593 5.56559 5.57345 5.57940 5.58242 5.58647 5.58821 5.59025 5.59604 5.59712 5.60286 5.60391 5.60923 5.61263 5.61761 5.63024 5.64144 5.65016 5.66808 5.67733 5.69137 5.69692 5.70321 5.71794 5.72945 5.74277 5.75314 5.75937 5.77239 5.78058 5.78661 5.81349 5.82457 5.82851 5.86509 5.89391 5.90501 5.91056 5.93446 5.94619 5.95188 5.95517 5.97916 5.98854 6.02373 6.93519 6.94585 6.95415 6.95609 6.96621 6.97294 6.98394 6.98649 6.99470 7.00196 7.00644 7.01086 7.01752 7.02133 7.03065 7.03793 7.05074 7.05555 7.07330 7.07521 7.09065 7.09792 7.11194 7.12416 7.13593 7.14532 7.16183 7.21776 14.36470 14.37033 14.37650 14.38005 14.38369 14.38636 14.38885 14.39071 14.39260 14.39917 14.40104 14.40418 14.40750 14.40921 14.41044 14.41222 14.41593 14.41997 14.42075 14.42280 14.42652 14.43009 14.43923 14.44722 14.45424 14.45492 14.45964 14.46732 14.46819 14.47109 14.47587 14.48079 14.48285 14.49309 14.49587 14.50468 14.50722 14.52090 14.52921 14.54089 14.54557 14.58582 14.66419 14.67121 14.67343 14.67628 14.67823 14.68100 14.68808 14.69254 14.69474 14.69840 14.70493 14.70906 14.71566 14.73181 15.04776 15.05355 15.05939 15.06317 15.06539 15.06688 15.06947 15.07314 15.07831 15.08265 15.08343 15.08393 15.09198 15.12454 50.01015 50.02007 50.02235 50.03081 50.03838 50.04375 50.04998 50.05869 50.07752 50.08273 50.08692 50.10510 50.11010 50.14546 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 -0.952029 0.393520 0.411349 -0.813708 0.291024 -0.809256 0.301906 0.506707 0.492131 -0.833918 0.439410 -0.808403 0.379472 -0.825967 0.383800 0.427729 -0.807388 0.297908 0.494668 -0.745227 0.441024 0.323934 -0.801145 0.301901 0.517156 -0.916898 0.469487 0.454951 -0.903354 0.441179 0.441927 -0.873388 0.418890 0.449093 -0.745820 0.316685 0.444531 -0.812369 0.528513 0.512411 0.295019 0.472547 -0.00000 -4.1341 3.0500 -1.3169 5.3036 -97.8215 -89.3199 -93.8090 14.0390 -6.6782 10.0763 -4.1714 4.3303 -0.1589 14.0390 -6.6782 10.0763 5.8703 -70.1562 -11.4081 -9.1536 71.4661 21.0064 -70.4583 74.2365 -34.2664 -42.4986 -3762.3724 -1486.6723 -1298.4160 397.7313 -153.3424 65.9428 106.9549 8.2922 29.8577 -737.0126 -852.3502 -462.0616 76.4136 -15.7454 -36.6534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF174 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7810956 RMSD=6.720e-09 Dipole=1.155931,1.2531465,1.2030211 Quadrupole=3.6277432,4.0653631,-7.6931063,-7.9716566,-5.64586,-7.7367988 PG=C01 [X(H28O14)] 0 0.157323456 -0.3484456848 -1.3418291465 0 1.4184079066 -1.7164780392 1.0268508865 0 1.9104040751 -0.4905312142 -1.8057843919 0 -2.9413393908 -3.2185519051 -1.0713014875 0 -2.3462602467 -3.9682304414 -1.1939047797 0 1.0175200639 0.7883478133 2.8371442423 0 1.0672868331 0.6969758621 3.7964201547 0 -2.6705727985 -2.8113296002 -0.212803638 0 1.950333465 0.8554849744 2.51222901 0 0.505759436 -1.4148487875 1.2132069497 0 0.6137008589 -0.6686253792 1.840143031 0 2.8902250112 -0.4821944602 -1.8336064464 0 3.1191837017 0.4193717827 -1.5338232689 0 3.5014246403 0.7765004777 1.7372786963 0 3.5029038503 -0.1493339239 1.423974149 0 3.4215251559 1.3052094629 0.9161398778 0 -3.7286289748 1.0176006242 -1.6094916546 0 -4.6654838734 0.7982804607 -1.6838648728 0 -3.5198267166 0.9276610916 -0.6523641319 0 3.1874071854 -1.7796660475 0.556920084 0 3.1694678687 -1.407393986 -0.3578977074 0 3.7734081586 -2.5456329529 0.5311196785 0 -3.0109248703 0.6913454719 1.0328773776 0 -3.6991375808 0.9449012859 1.6607095855 0 -2.2377696085 1.2827677102 1.2271295822 0 -2.153334957 -1.0403883126 -2.6210235806 0 -2.7483770892 -0.3250355465 -2.3077801216 0 -2.4493561445 -1.8405770191 -2.1360641971 0 -0.8823061143 2.2995458692 1.4788031906 0 -0.2255355661 1.804155849 2.0104565256 0 -0.4588766162 2.3920489853 0.5996480866 0 -2.2225495722 -1.9804812009 1.2547558793 0 -1.2485479519 -1.9045732941 1.2457175459 0 -2.5341737448 -1.0526744647 1.193587713 0 3.1525249756 2.098626826 -0.6940877036 0 3.6578627352 2.8577372144 -1.0092537837 0 2.202900669 2.3210885811 -0.8269094184 0 0.4307167264 2.30787357 -0.9790481022 0 0.2753050745 1.3489948396 -1.1792355645 0 -0.6731329626 -0.6359173093 -1.792710852 0 0.0551323717 2.7985700895 -1.7207644132 0 0.1501580598 -0.7336162992 -0.4388854055