Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2O CONF139 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:-1.1905,.8701,1.42;-2.0267,-2.1643,-.91;4.1961,-1.9765,-.8558;-.4983,-2.8411,-1.0251;.0885,-2.0907,-1.2446;1.4635,.6744,.9496;1.6692,1.5215,.5114;-.2994,-3.0191,-.0846;.5154,.7486,1.202;-2.8848,-1.6878,-.7652;-3.5219,-2.1105,-1.3494;3.3693,-2.4535,-.7379;3.1278,-2.2988,.2033;-1.8832,.7791,-1.2766;-2.3354,-.0899,-1.1882;-1.0379,.5738,-1.687;-.026,-3.0239,1.709;-.1636,-3.8936,2.097;-.8302,-2.4971,1.9418;2.5111,-1.8366,1.7937;2.2773,-.9189,1.5767;1.6469,-2.2874,1.8406;-2.2588,-1.5647,2.1216;-1.9187,-.6539,2.0032;-2.6815,-1.7504,1.2695;1.6083,2.9844,-.6203;1.6398,2.5075,-1.4843;2.3103,3.642,-.655;-1.0427,3.7886,-.7769;-.0889,3.5795,-.7152;-1.4413,2.9659,-1.0846;1.4638,1.5349,-2.8925;.5449,1.7068,-3.1241;1.4465,.652,-2.4622;1.3402,-.7668,-1.4295;1.3089,-.285,-.5742;2.1198,-1.3592,-1.3293;-1.7846,3.4983,1.8508;-1.5343,3.6947,.9208;-1.4352,.8472,.4697;-2.7466,3.5141,1.8476;-1.4226,1.7842,1.7025; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520753/Gau-2008711.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520753/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF139/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 CONF139 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 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 8 10 10 12 12 13 14 14 14 17 17 17 19 20 20 23 23 26 26 26 27 29 29 29 32 32 34 35 35 38 38 38 9 24 40 42 4 10 12 5 8 35 7 9 21 36 26 17 11 15 13 37 20 15 16 40 18 19 22 23 21 22 24 25 27 28 30 32 30 31 39 33 34 35 36 37 39 41 42 1.724 1.787 0.9815 0.9845 1.6755 0.9922 0.9618 0.9775 0.9776 1.8313 0.9757 0.984 1.8958 1.8072 1.8506 1.8143 0.9621 1.7419 0.9838 1.763 1.7674 0.9836 0.9617 1.8041 0.9623 0.9892 1.8326 1.7154 0.9716 0.9758 0.9794 0.9691 0.9874 0.9625 1.801 1.7205 0.9784 0.9645 1.7699 0.9631 0.9824 1.758 0.9822 0.9842 0.9829 0.9622 1.7581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 24 24 40 2 2 5 7 7 7 9 9 21 6 2 2 11 3 3 13 15 15 16 8 8 8 18 18 19 13 13 21 19 19 24 7 7 7 27 27 28 30 30 31 27 27 33 5 5 5 34 34 36 39 39 41 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 7 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 24 40 42 40 42 42 5 8 8 9 21 36 21 36 36 26 11 15 15 13 37 37 16 40 40 18 19 22 19 22 22 21 22 22 24 25 25 27 28 30 28 30 30 31 39 39 33 34 34 34 36 37 36 37 37 41 42 42 112.6041 97.0463 109.5709 101.2145 127.0239 103.9302 104.6552 101.1302 103.512 104.646 141.9785 95.7556 113.0881 100.0179 82.502 162.5725 105.8434 97.6087 117.6769 104.4935 105.0897 92.8336 104.7027 93.4714 101.7073 112.3053 96.2384 101.976 105.6705 117.7 120.7507 97.4715 103.3803 103.5324 101.7552 99.609 102.9039 98.7567 122.5575 108.9297 105.9708 98.2526 117.368 103.9269 101.4757 98.3992 101.1589 98.7049 104.4105 133.162 104.1731 95.5072 96.752 119.8505 103.4009 104.3677 93.5898 102.8057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 4 1 12 10 17 6 17 1 26 26 32 6 12 29 1 1 4 4 4 1 12 10 17 6 17 1 26 26 32 6 12 29 1 1 2 5 8 9 13 15 19 21 22 24 27 30 34 36 37 39 40 42 2 5 8 9 13 15 19 21 22 24 27 30 34 36 37 39 40 42 10 35 17 6 20 14 23 20 20 23 32 29 35 35 35 38 14 38 10 35 17 6 20 14 23 20 20 23 32 29 35 35 35 38 14 38 1 1 1 4 2 1 2 2 1 2 3 1 7 3 4 1 3 26 1 1 1 4 2 1 2 2 1 2 3 1 7 3 4 1 3 26 -1 -1 -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 -2 -2 173.2294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.73 169.1654 175.5843 173.3266 169.388 172.4558 166.1706 175.5563 167.2825 179.2794 174.772 170.1897 175.0049 173.6362 171.45 179.5881 171.1619 180.5886 170.9333 179.7185 173.7788 186.1313 173.6333 180.877 179.8642 186.7357 176.8992 169.8545 184.6181 176.585 185.5848 166.4458 180.3697 179.2804 171.7933 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 24 24 24 40 40 40 42 42 42 9 9 24 24 42 42 9 9 40 40 42 42 9 9 24 24 40 40 5 5 8 8 2 2 2 5 5 5 2 2 2 8 8 8 9 21 36 7 7 9 9 36 36 7 7 7 9 9 9 21 21 21 6 6 6 2 2 11 11 3 3 37 37 3 3 3 13 13 13 8 8 18 18 19 19 8 8 18 18 22 22 7 7 27 27 28 28 7 7 28 28 30 30 30 30 31 31 27 27 27 33 33 33 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 4 4 4 4 4 4 4 4 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 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 23 23 23 23 23 23 38 38 38 38 38 38 10 10 10 10 17 17 17 17 17 17 35 35 35 35 35 35 7 7 7 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 26 26 26 14 14 14 14 20 20 20 20 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 35 35 35 35 35 35 7 21 36 7 21 36 7 21 36 15 16 15 16 15 16 19 25 19 25 19 25 39 41 39 41 39 41 11 15 11 15 18 19 22 18 19 22 34 36 37 34 36 37 26 26 26 13 22 13 22 13 22 5 34 37 5 34 37 5 34 37 27 28 30 16 40 16 40 21 22 21 22 5 34 36 5 34 36 13 21 13 21 13 21 24 25 24 25 24 25 31 39 31 39 31 39 33 34 33 34 33 34 41 42 41 42 5 36 37 5 36 37 171.2376 -10.4596 73.9654 67.0841 -114.6131 -30.1881 -39.5005 138.8023 -136.7727 113.6279 7.8971 -1.0427 -106.7735 -134.0382 120.231 -6.0114 -106.659 94.4609 -6.1866 -149.6851 109.6673 68.2075 172.8172 -143.8951 -39.2854 -31.4934 73.1163 124.6728 2.6598 -128.8884 109.0987 100.1327 -9.0072 -131.3183 -153.7208 97.1394 -25.1717 -46.3529 67.5785 172.117 -150.8982 -36.9668 67.5716 -52.6797 134.4504 49.2698 -54.9825 -159.0098 126.4324 22.4051 29.6063 -74.4209 -147.0444 -8.3327 113.2939 -41.0062 97.7055 -140.668 71.0493 -150.239 -28.6124 -56.1461 -171.5277 45.7631 14.1855 -87.1009 -98.1295 160.5841 71.0863 176.0831 -33.7601 71.2368 174.0728 21.8001 -81.436 -81.395 126.3324 23.0963 -26.8731 72.7093 95.8917 -164.5259 -129.8811 -30.2986 -85.6337 19.1049 160.333 -94.9284 19.4202 124.1588 -56.9144 43.7226 44.5157 145.1527 157.4215 -101.9416 108.0679 2.2751 -123.5736 130.6336 -1.4787 -107.2715 -168.8917 -66.133 -63.5174 39.2413 120.6371 7.4604 -100.4033 18.5318 -94.6449 157.4914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1288.9562967803 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= 1.16D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 51 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00130 0.00164 0.00278 0.00307 0.00309 0.00336 0.00373 0.00389 0.00441 0.00470 0.00545 0.00589 0.00601 0.00695 0.00714 0.00799 0.00955 0.01021 0.01130 0.01252 0.01342 0.01529 0.01732 0.01906 0.02090 0.02145 0.02293 0.02518 0.02802 0.02964 0.03081 0.03375 0.03393 0.03478 0.03811 0.03921 0.03961 0.04129 0.04240 0.04286 0.04372 0.04550 0.04626 0.04686 0.04885 0.04948 0.05075 0.05123 0.05207 0.05267 0.05324 0.05400 0.05557 0.05626 0.05777 0.05805 0.05925 0.05973 0.06042 0.06180 0.06198 0.06322 0.06339 0.06479 0.06609 0.06656 0.06732 0.06753 0.06855 0.06978 0.07026 0.07185 0.07256 0.07406 0.07553 0.07659 0.07728 0.07852 0.08128 0.08622 0.08850 0.09201 0.09454 0.09778 0.10173 0.10690 0.11558 0.12468 0.15292 0.16049 0.19854 0.39769 0.43298 0.44585 0.45767 0.46751 0.47507 0.48044 0.48766 0.48944 0.49376 0.49558 0.49785 0.49940 0.50140 0.50919 0.51305 0.51990 0.52197 0.52421 0.53672 0.54791 0.54939 0.55012 0.55111 0.55122 0.55587 0.55809 0.58359 -1.45060091e-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 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 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 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-0.02168 -1.90351 0.44638 -1.86744 2.53391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001129 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.208874e-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 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 8 10 10 12 12 13 14 14 14 17 17 17 19 20 20 23 23 26 26 26 27 29 29 29 32 32 34 35 35 38 38 38 9 24 40 42 4 10 12 5 8 35 7 9 21 36 26 17 11 15 13 37 20 15 16 40 18 19 22 23 21 22 24 25 27 28 30 32 30 31 39 33 34 35 36 37 39 41 42 1.784 1.8115 0.9813 0.9811 1.7452 0.9892 0.965 0.9772 0.9794 1.899 0.9791 0.9829 1.8746 1.8241 1.8366 1.8328 0.9649 1.8341 0.9863 1.8168 1.7817 0.9802 0.971 1.8488 0.965 0.989 1.824 1.7536 0.9753 0.9794 0.9806 0.9769 0.986 0.965 1.8472 1.7736 0.9788 0.9748 1.7832 0.9657 0.9843 1.7808 0.9842 0.9834 0.9856 0.9651 1.8319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 24 24 40 2 2 5 7 7 7 9 9 21 6 2 2 11 3 3 13 15 15 16 8 8 8 18 18 19 13 13 21 19 19 24 7 7 7 27 27 28 30 30 31 27 27 33 5 5 5 34 34 36 39 39 41 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 7 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 24 40 42 40 42 42 5 8 8 9 21 36 21 36 36 26 11 15 15 13 37 37 16 40 40 18 19 22 19 22 22 21 22 22 24 25 25 27 28 30 28 30 30 31 39 39 33 34 34 34 36 37 36 37 37 41 42 42 118.4168 91.7978 110.1108 97.7375 125.5088 104.225 102.8781 101.1015 103.9749 105.0767 146.1952 94.1833 108.4796 99.6841 76.4171 165.5156 106.465 92.3584 123.7867 105.1842 112.3951 90.1652 104.7627 93.2094 101.8263 120.7812 96.1946 92.8888 106.2733 119.4279 119.2226 100.1623 106.0963 104.679 102.6619 100.6209 103.1184 103.2764 125.6303 99.7591 106.5178 94.675 121.5155 104.1029 103.6364 102.0559 104.8424 96.6943 104.8115 141.1273 108.0927 88.0025 99.7212 111.4846 103.7084 105.1511 89.1505 110.0546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 1 12 10 17 6 17 1 26 26 32 6 12 29 1 1 4 4 4 1 12 10 17 6 17 1 26 26 32 6 12 29 1 2 5 8 9 13 15 19 21 22 24 27 30 34 36 37 39 40 42 2 5 8 9 13 15 19 21 22 24 27 30 34 36 37 39 40 10 35 17 6 20 14 23 20 20 23 32 29 35 35 35 38 14 38 10 35 17 6 20 14 23 20 20 23 32 29 35 35 35 38 14 1 1 1 4 2 1 2 2 1 2 3 1 7 3 4 1 3 26 1 1 1 4 2 1 2 2 1 2 3 1 7 3 4 1 3 -1 -1 -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 -2 167.0158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4155 168.0789 171.1137 172.5173 169.3014 171.4352 171.5993 180.1299 165.845 177.4106 174.8017 171.0825 181.6502 172.6751 170.1369 175.332 168.0662 179.4018 174.6186 178.0296 174.3528 186.0194 166.3305 183.3733 179.0597 183.7537 177.494 164.9123 187.9936 179.6924 184.9296 162.8274 177.6351 179.6954 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 24 24 24 40 40 40 42 42 42 9 9 24 24 42 42 9 9 40 40 42 42 9 9 24 24 40 40 5 5 8 8 2 2 2 5 5 5 2 2 2 8 8 8 9 21 36 7 7 9 9 36 36 7 7 7 9 9 9 21 21 21 6 6 6 2 2 11 11 3 3 37 37 3 3 3 13 13 13 8 8 18 18 19 19 8 8 18 18 22 22 7 7 27 27 28 28 7 7 28 28 30 30 30 30 31 31 27 27 27 33 33 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 4 4 4 4 4 4 4 4 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 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 32 32 32 32 32 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 23 23 23 23 23 23 38 38 38 38 38 38 10 10 10 10 17 17 17 17 17 17 35 35 35 35 35 35 7 7 7 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 26 26 26 14 14 14 14 20 20 20 20 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 35 35 35 35 35 7 21 36 7 21 36 7 21 36 15 16 15 16 15 16 19 25 19 25 19 25 39 41 39 41 39 41 11 15 11 15 18 19 22 18 19 22 34 36 37 34 36 37 26 26 26 13 22 13 22 13 22 5 34 37 5 34 37 5 34 37 27 28 30 16 40 16 40 21 22 21 22 5 34 36 5 34 36 13 21 13 21 13 21 24 25 24 25 24 25 31 39 31 39 31 39 33 34 33 34 33 34 41 42 41 42 5 36 37 5 36 165.7147 -6.0914 70.585 67.8672 -103.9389 -27.2625 -36.8194 151.3745 -131.9491 131.459 25.7662 12.8882 -92.8046 -117.7774 136.5298 -2.0101 -103.7191 91.6188 -10.0903 -157.0398 101.2512 67.4852 171.4352 -132.2682 -28.3181 -26.0928 77.8573 131.144 5.1609 -122.9394 111.0775 99.762 -12.0337 -131.4663 -156.0777 92.1266 -27.306 -56.5355 78.094 -178.575 -161.5273 -26.8978 76.4332 -61.2299 111.6779 39.9787 -41.244 -149.3963 126.7473 18.5949 31.1886 -76.9637 -153.4516 -1.5602 112.8281 -47.6702 104.2212 -141.3905 59.2686 -148.8399 -34.4516 -52.0449 -173.9504 45.1679 1.9941 -99.5281 -107.8967 150.5811 78.8873 -173.6846 -32.7515 74.6766 174.4497 26.284 -77.783 -81.6221 130.2123 26.1452 -26.8953 77.6816 100.537 -154.8861 -124.9606 -20.3837 -88.8291 16.3891 147.7344 -107.0474 4.7458 109.964 -49.1829 55.7883 54.6036 159.5748 166.7832 -88.2456 114.2749 8.383 -110.0731 144.035 14.6037 -91.2882 174.6954 -76.5101 -78.5641 30.2305 131.3532 -1.2254 -109.0457 25.5727 -107.0058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0457831357 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:-1.1905,.8701,1.42;-2.0267,-2.1643,-.91;4.1961,-1.9764,-.8558;-.4983,-2.841,-1.0251;.0885,-2.0907,-1.2446;1.4635,.6744,.9496;1.6692,1.5215,.5114;-.2994,-3.0191,-.0846;.5154,.7486,1.202;-2.8848,-1.6878,-.7652;-3.5219,-2.1105,-1.3494;3.3693,-2.4535,-.7379;3.1278,-2.2988,.2033;-1.8832,.7791,-1.2766;-2.3354,-.0899,-1.1882;-1.038,.5738,-1.687;-.026,-3.0239,1.709;-.1636,-3.8936,2.0971;-.8302,-2.4971,1.9418;2.5111,-1.8366,1.7937;2.2773,-.9189,1.5767;1.6469,-2.2874,1.8406;-2.2587,-1.5647,2.1216;-1.9187,-.6539,2.0032;-2.6815,-1.7504,1.2696;1.6083,2.9845,-.6203;1.6398,2.5075,-1.4843;2.3103,3.642,-.655;-1.0427,3.7886,-.7769;-.0889,3.5795,-.7152;-1.4413,2.966,-1.0846;1.4638,1.5349,-2.8925;.5449,1.7068,-3.1241;1.4465,.652,-2.4622;1.3402,-.7668,-1.4295;1.3089,-.285,-.5742;2.1198,-1.3592,-1.3293;-1.7846,3.4983,1.8508;-1.5343,3.6947,.9208;-1.4352,.8472,.4697;-2.7466,3.5141,1.8476;-1.4226,1.7842,1.7025; 0.000000 3.916104 0.000000 6.503660 6.225909 0.000000 4.497805 1.675514 4.776343 0.000000 4.183552 2.142789 4.127552 0.977483 0.000000 2.702497 4.868061 4.213437 4.483975 3.788212 0.000000 3.070465 5.409772 4.526599 5.107895 4.316261 0.975697 0.000000 4.264223 2.096553 4.678805 0.977636 1.535515 4.221223 4.984710 0.000000 1.724033 4.405460 5.020784 4.344317 3.772233 0.983996 1.551045 4.063803 0.000000 3.766769 0.992161 7.087384 2.663294 3.038538 5.237199 5.715615 2.986645 4.622475 0.000000 4.689183 1.559276 7.734889 3.127434 3.611924 6.155853 6.603096 3.579022 5.566259 0.962148 0.000000 6.041024 5.406470 0.961826 3.897508 3.339419 4.032683 4.500134 3.769039 4.707555 6.300833 6.926684 0.000000 5.492816 5.275129 1.538388 3.866720 3.372994 3.488118 4.100951 3.513894 4.136369 6.120738 6.831142 0.983815 0.000000 2.785535 2.969635 6.687858 3.884131 3.481979 4.020800 4.045624 4.284275 3.449240 2.711119 3.322705 6.190907 6.064123 0.000000 3.005770 2.115681 6.806621 3.312185 3.143530 4.425571 4.639145 3.734084 3.813517 1.741858 2.348761 6.191308 6.054959 0.983563 0.000000 3.124744 3.013066 5.881310 3.519976 2.926435 3.635762 3.613798 4.002677 3.284762 3.061868 3.672741 5.430311 5.401722 0.961748 1.540299 0.000000 4.074719 3.406012 5.049833 2.780577 3.099567 4.058629 4.996868 1.814296 3.844717 4.009997 4.733821 4.223733 3.569218 5.179324 4.726056 5.049729 0.000000 4.920017 3.937514 5.603713 3.311748 3.805314 4.983054 5.932735 2.354332 4.776231 4.523670 5.131789 4.753091 4.118652 6.014356 5.475227 5.919534 0.962272 0.000000 3.426467 3.110426 5.775921 3.005089 3.340930 4.037848 4.943964 2.158760 3.590639 3.493445 4.269161 4.981765 4.327589 4.711674 4.225749 4.758275 0.989206 1.555221 0.000000 4.600892 5.292392 3.143016 4.243934 3.894199 2.848694 3.691923 3.581220 3.319098 5.973810 6.808129 2.743335 1.767381 5.964735 5.952425 5.524572 2.802414 3.387820 3.409216 0.000000 3.905242 5.124420 3.273729 4.262404 3.758165 1.895783 2.731356 3.716201 2.454648 5.720448 6.603959 2.984074 2.124667 5.322948 5.441407 4.885754 3.123086 3.883026 3.504422 0.971595 0.000000 4.265940 4.590923 3.723604 3.622220 3.462011 3.098346 4.034269 2.833683 3.302368 5.261808 6.076464 3.105216 2.207727 5.619749 5.464570 5.276225 1.832562 2.433861 2.488087 0.975816 1.529678 0.000000 2.749884 3.099009 7.120340 3.824902 4.137295 4.499147 5.248455 3.289602 3.727284 2.956498 3.733751 6.375014 5.764918 4.145104 3.624312 4.535250 2.699053 3.132763 1.715353 4.788830 4.614076 3.981910 0.000000 1.786953 3.283228 6.878513 3.996454 4.079364 3.783397 4.453230 3.546125 2.921256 3.109067 3.991392 6.222105 5.604774 3.579315 3.267499 3.987502 3.047304 3.685803 2.141522 4.589787 4.225969 3.925404 0.979368 0.000000 3.018719 2.313089 7.202012 3.349800 3.756225 4.812761 5.496215 3.019520 4.058224 2.045873 2.773920 6.413676 5.931761 3.676708 2.986221 4.104113 2.977699 3.408516 2.106315 5.219670 5.037374 4.398808 0.969100 1.523883 0.000000 4.057882 6.309318 5.600236 6.207898 5.334496 2.796774 1.850557 6.322061 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3.125718 6.710049 7.527681 5.722181 5.545187 4.138358 5.077741 3.878906 6.891776 7.831290 6.773138 5.432379 4.502418 5.843335 6.748620 5.898611 6.775651 0.000000 4.611681 6.315649 5.300977 6.016451 5.065600 3.123786 2.275303 6.287194 3.526504 6.518676 7.279260 5.308707 5.294894 3.916477 4.861161 3.515163 6.908074 7.857174 6.858689 5.489772 4.632099 5.891225 6.925395 6.152014 6.832995 0.986048 0.000000 5.067324 7.542334 6.180449 7.282220 6.354195 3.501138 2.523733 7.411916 3.910429 7.673934 8.488136 6.312270 6.154501 5.080421 6.029023 4.825807 7.727139 8.650872 7.638150 6.058666 5.136702 6.563885 7.638867 6.768456 7.707041 0.965039 1.563547 0.000000 3.480442 5.744387 7.541278 6.299911 5.589235 4.107829 3.565900 6.572888 3.702808 5.466923 6.132108 7.221379 7.024332 2.870793 3.721857 3.317283 7.091070 8.025547 6.627105 6.728289 5.843704 6.737468 5.918518 5.076988 5.740461 2.817356 3.027135 3.458268 0.000000 3.566492 5.995161 6.912147 6.284090 5.482556 3.512975 2.816944 6.513447 3.306556 5.864963 6.602539 6.691264 6.493872 3.181942 4.116369 3.361264 6.978793 7.929183 6.623741 6.238026 5.316366 6.379257 6.144607 5.272356 6.050023 1.847194 2.163636 2.491400 0.978810 0.000000 3.038712 4.792774 7.058317 5.401858 4.731898 3.857941 3.492388 5.722846 3.397652 4.530030 5.191278 6.642212 6.469703 1.902694 2.757993 2.424751 6.367500 7.299413 5.905885 6.242198 5.425197 6.157393 5.221744 4.455221 4.944544 3.106081 3.127988 3.912833 0.974781 1.540531 0.000000 5.333956 5.782854 4.888681 5.370163 4.427533 4.046554 3.492590 5.878999 4.433829 6.105623 6.721202 4.824727 5.109513 3.701411 4.530358 3.088391 6.932242 7.861841 6.978740 5.792467 5.119550 6.096919 7.165122 6.562336 6.860341 2.740082 1.773598 3.275267 3.802736 3.269261 3.547585 0.000000 5.306582 5.602077 5.687706 5.460829 4.579748 4.517370 3.975071 6.052742 4.716528 5.802689 6.340455 5.515866 5.786279 3.316466 4.142289 2.887685 7.196006 8.133375 7.135337 6.387749 5.701238 6.574157 7.116393 6.521448 6.719989 3.098184 2.226155 3.682025 3.377104 3.064791 3.078389 0.965719 0.000000 4.797149 4.963409 4.182134 4.425068 3.470307 3.489379 3.150534 4.912884 3.874751 5.377636 6.029308 3.989111 4.247744 3.205858 3.944055 2.423032 5.994223 6.913020 6.085137 4.955438 4.345789 5.201288 6.391015 5.854050 6.088640 2.958518 2.126366 3.660414 3.948761 3.465573 3.498546 0.984270 1.545117 0.000000 4.044251 3.739635 3.297065 2.873607 1.899016 2.805903 3.011083 3.211052 3.130582 4.345662 5.087458 2.767809 2.837556 2.944831 3.371232 2.002274 4.264020 5.160968 4.459899 3.468025 3.031476 3.553436 5.057718 4.670252 4.815503 3.790907 3.303048 4.619636 4.603320 4.224468 3.942020 2.757361 3.168748 1.780773 0.000000 3.382643 4.031724 3.456622 3.302539 2.394926 1.824132 2.132302 3.385429 2.212867 4.534675 5.383010 3.006630 2.772611 2.993439 3.505906 2.210616 4.017541 4.948610 4.147900 2.929926 2.288102 3.098223 4.707172 4.192367 4.639311 3.254883 3.006205 4.093364 4.266995 3.801542 3.709209 3.031602 3.495654 2.175224 0.984168 0.000000 4.792380 4.227656 2.359676 2.982919 2.107881 3.207250 3.495984 3.238349 3.706444 4.967880 5.671709 1.816848 2.069782 3.897926 4.233427 2.950724 4.261580 5.073308 4.666251 3.141512 2.920968 3.350153 5.558853 5.263859 5.369741 4.383847 3.877081 5.113804 5.532819 5.079776 4.910061 3.263676 3.831007 2.328307 0.983407 1.547382 0.000000 2.791760 6.371337 8.739508 7.135600 6.638732 4.482683 4.292870 7.065529 3.707314 5.908432 6.645893 8.342256 7.835702 4.243494 4.717068 4.856919 6.917877 7.715845 6.230796 6.906128 6.057782 6.775864 5.157413 4.235131 5.345969 4.386209 5.036277 4.907230 2.758923 3.113255 3.073720 6.180370 5.949233 6.072707 6.068724 5.417891 6.927307 0.000000 2.861951 6.097978 8.324440 6.818593 6.242071 4.249957 3.916924 6.870103 3.571062 5.678192 6.398928 7.951615 7.545652 3.647915 4.257446 4.247751 6.963157 7.823640 6.342400 6.824677 5.943165 6.743895 5.371532 4.453705 5.417080 3.719691 4.274928 4.278326 1.783247 2.227343 2.203702 5.343030 5.050482 5.317238 5.525188 4.960636 6.423740 0.985598 0.000000 0.981300 3.467720 6.375951 4.083750 3.630711 2.898209 3.168529 4.066636 2.062884 3.256937 4.148968 5.778008 5.340453 1.848791 2.140497 2.257607 4.281071 5.168492 3.696678 4.671867 3.986285 4.345683 2.992250 2.173322 2.927940 3.998501 4.194964 4.908512 2.975744 3.160941 2.324093 4.665423 4.533267 4.129637 3.491612 3.010428 4.344280 3.051931 2.823443 0.000000 3.273209 6.504225 9.486526 7.474621 7.063239 5.312114 5.171740 7.434822 4.478536 5.910933 6.551625 9.030372 8.538942 4.509389 4.847481 5.255009 7.321774 8.079963 6.551074 7.613676 6.809397 7.389632 5.267879 4.430508 5.388920 5.224906 5.801282 5.763576 3.202489 3.768984 3.441413 6.803567 6.463631 6.695740 6.675661 6.100983 7.569117 0.965078 1.549191 3.454996 0.000000 0.981101 4.857264 7.368493 5.497792 5.074679 3.257399 3.431906 5.319909 2.312766 4.525313 5.375944 6.865469 6.295993 3.247596 3.569168 3.723435 5.086428 5.888393 4.408975 5.294124 4.534643 5.044807 3.477342 2.511750 3.739403 4.206277 4.719156 4.954060 3.114876 3.298178 2.906064 5.638256 5.537870 5.251093 4.772291 4.091064 5.568979 1.831948 2.067341 1.548763 2.345195 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:.8374,-1.6605,-1.0433;-1.7798,-1.6833,2.0603;-2.5025,3.9864,-.391;-2.6139,-.2237,1.5914;-1.8813,.3883,1.3827;.455,.9909,-1.6921;1.3139,1.4231,-1.5072;-2.9646,-.4807,.7138;.6214,.0297,-1.572;-1.1793,-2.4645,2.1481;-1.4234,-2.906,2.9706;-2.7147,3.1069,-.0552;-2.6593,2.5109,-.839;.9668,-.7626,1.6352;.3215,-1.4284,1.9531;.458,.0615,1.5653;-3.265,-1.098,-.9855;-4.1279,-1.4482,-1.2384;-2.657,-1.8757,-.9255;-2.3409,1.2986,-2.1053;-1.3692,1.2385,-2.0456;-2.6645,.4447,-1.7512;-1.4727,-3.1258,-.5943;-.6325,-2.706,-.8763;-1.4282,-3.0781,.3804;2.8652,2.0418,-.7433;2.5533,2.4674,.0897;3.4855,2.6585,-1.1509;3.6053,-.3264,.5914;3.4445,.4958,.0852;2.7499,-.5125,1.0202;1.7924,2.8455,1.6465;2.2086,2.2447,2.2777;.9187,2.4375,1.4492;-.5519,1.634,.8467;-.2483,1.3874,-.0564;-1.2738,2.281,.6813;3.5454,-2.2424,-1.3928;3.6736,-1.5882,-.6668;.9141,-1.3892,-.1034;3.7789,-3.0958,-1.0073;1.7368,-1.9749,-1.2776; 0.3554323 0.2839912 0.2223340 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= 488 481 487 488 488 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= 1.20D-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= 482 482 482 482 482 MxSgAt= 42 MxSgA2= 42. 1 9.04858536e-01 -1.56801626e-02 1.65894131e+00 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 -0.000617800 -0.000658617 0.001409692 0.000651497 -0.000792317 -0.000211423 0.003639491 0.000978832 -0.001035923 -0.001124669 -0.002057489 -0.002073364 0.002717621 0.002485009 -0.000919909 0.002526520 -0.002279520 0.000758563 0.000041846 0.002025867 -0.000886608 0.000730872 -0.000727252 0.002738783 -0.001527109 0.000356318 0.000856319 -0.000962821 0.001076918 0.003147212 -0.002318448 -0.001120009 -0.001553871 -0.000398772 -0.002174869 -0.001768271 -0.000747210 0.000048764 0.002592858 -0.001157552 0.004547194 0.001660159 -0.000868936 -0.001730177 0.000119693 0.004471730 -0.000822470 -0.002672750 0.002056842 0.000768627 -0.001129813 -0.000014273 -0.002823368 0.001447206 -0.000623337 0.000042935 0.000656826 0.002825355 -0.001589432 0.000788804 -0.001298201 0.004110725 -0.000988398 -0.003121900 -0.001571645 0.000021972 -0.000514234 -0.001181797 0.002385577 0.001065008 0.002984724 -0.000155806 -0.001991066 -0.000510368 -0.004002944 -0.000974424 -0.000367735 0.001711911 0.000443888 -0.000294145 -0.000965015 0.001908576 0.001984770 0.000237644 -0.001230345 0.002957922 0.000802400 0.003379977 -0.000515292 0.000112299 -0.002319587 -0.004314755 -0.001572776 0.001508306 0.001471456 -0.001078951 -0.002936874 0.000718501 -0.001719770 0.000297700 -0.002990703 0.001320349 -0.002153630 -0.000267181 -0.001714976 0.000469819 0.000606005 0.001474844 -0.000187660 -0.000288364 -0.000359186 0.001270616 0.000388715 0.002512131 0.000923413 0.000789543 -0.002042454 -0.000888056 0.000205335 -0.001422722 -0.003487087 0.000765302 0.000969552 0.000534914 -0.000235956 0.000550136 0.004547194 0.001769297 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74178847547 -1070.74178980392 -0.000001328457 -1070.74178980295 0.000000000972 -1070.74178982049 -0.000000017535 -1070.74178982079 -0.000000000302 -1070.74178982086 -0.000000000065 -1070.74178982 6 1.067073515215e+03 -5.119205432265e+03 1.686588244734e+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) PT57214S Tue Nov 5 09:52:32 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 -0.874711 0.428731 0.315861 -0.767328 0.389024 -0.825817 0.394356 0.392160 0.417048 -0.790836 0.342303 -0.745654 0.409632 -0.756013 0.451578 0.311323 -0.787784 0.337980 0.433817 -0.713650 0.355473 0.375461 -0.702282 0.376429 0.337228 -0.784639 0.441585 0.349359 -0.687216 0.377092 0.336499 -0.690828 0.303026 0.391622 -0.870317 0.417952 0.455387 -0.745625 0.406637 0.416460 0.315976 0.462702 -0.00000 -19.13013 -19.12829 -19.12800 -19.12665 -19.12484 -19.12466 -19.12216 -19.12196 -19.12129 -19.11770 -19.11705 -19.11637 -19.11535 -19.11469 -1.03169 -1.02479 -1.02192 -1.01871 -1.01798 -1.01103 -1.01042 -1.00941 -1.00654 -1.00209 -0.99944 -0.99660 -0.99316 -0.99015 -0.54762 -0.54426 -0.54088 -0.53773 -0.53717 -0.53178 -0.53040 -0.52939 -0.52626 -0.52612 -0.52536 -0.52309 -0.51726 -0.51412 -0.44322 -0.43992 -0.43062 -0.41963 -0.41478 -0.40928 -0.40731 -0.40111 -0.39610 -0.39262 -0.38981 -0.38084 -0.37877 -0.36683 -0.33118 -0.32928 -0.32899 -0.32627 -0.32608 -0.32403 -0.32359 -0.32212 -0.32106 -0.32027 -0.31849 -0.31742 -0.31500 -0.31329 -0.00129 0.02725 0.03438 0.04336 0.05487 0.06423 0.07206 0.08236 0.08439 0.09502 0.10209 0.10659 0.11271 0.11668 0.12267 0.12411 0.12898 0.13668 0.14508 0.14631 0.15044 0.15606 0.15807 0.16463 0.16736 0.17180 0.17677 0.17876 0.18201 0.18832 0.19073 0.19311 0.19618 0.20358 0.20842 0.21335 0.22162 0.22334 0.22579 0.23059 0.23453 0.23848 0.24269 0.24648 0.24997 0.25233 0.25480 0.25551 0.26061 0.26417 0.26751 0.26926 0.27165 0.27665 0.27994 0.28271 0.28462 0.28787 0.28993 0.29563 0.29682 0.30414 0.30489 0.30796 0.31184 0.32941 0.34143 0.34728 0.36400 0.37239 0.38569 0.39621 0.42086 0.42683 0.43481 0.45409 0.45709 0.46635 0.46799 0.49151 0.50521 0.51042 0.52116 0.52692 0.53291 0.53623 0.54850 0.55604 0.55776 0.56056 0.56470 0.56751 0.57137 0.58158 0.58506 0.59050 0.59925 0.60317 0.61999 0.63456 0.63784 0.64720 0.65974 0.66125 0.66608 0.68008 0.68475 0.68845 0.70558 0.71999 0.72381 0.75192 0.93342 0.94250 0.95096 0.95180 0.96640 0.97496 0.98337 0.98747 0.99277 1.00072 1.00262 1.00988 1.01562 1.01906 1.02170 1.02834 1.03622 1.04313 1.05322 1.05745 1.06327 1.06421 1.07252 1.07634 1.08411 1.08743 1.09492 1.09652 1.10294 1.11279 1.11401 1.11708 1.13173 1.14010 1.14905 1.15151 1.16147 1.16590 1.18373 1.18526 1.19729 1.22109 1.23896 1.25235 1.26662 1.27559 1.28057 1.29458 1.29512 1.29824 1.29910 1.31239 1.31983 1.32993 1.33234 1.34649 1.35475 1.35610 1.36383 1.37152 1.38960 1.39375 1.40048 1.40869 1.42067 1.42809 1.43087 1.44686 1.45038 1.45954 1.46569 1.47340 1.48457 1.48568 1.49307 1.50774 1.52033 1.53209 1.53554 1.54215 1.55862 1.56447 1.57303 1.58293 1.59085 1.59956 1.60456 1.61483 1.62929 1.64033 1.64775 1.65609 1.67332 1.67803 1.68541 1.70549 1.71663 1.72140 1.73617 1.74911 1.77334 1.77422 1.78453 1.78777 1.79910 1.80282 1.81541 1.83500 1.84373 1.85051 1.86259 1.87765 2.02106 2.03152 2.03634 2.04411 2.05042 2.06242 2.16473 2.21486 2.22364 2.24302 2.24899 2.25747 2.28602 2.30775 2.31725 2.32549 2.33795 2.35353 2.35457 2.36768 2.38554 2.40575 2.41177 2.42938 2.45768 2.46925 2.49851 2.53317 2.54104 2.55850 2.57206 2.57532 2.58576 2.62248 2.68007 2.68210 2.69169 2.70295 2.70897 2.72815 2.73778 2.74062 2.74346 2.75389 2.77417 2.78755 2.79926 2.80211 2.81152 2.81703 2.83181 2.84048 2.85678 2.88906 2.90112 2.94278 3.06929 3.07292 3.08138 3.08286 3.08732 3.09052 3.09532 3.09950 3.10285 3.10750 3.10939 3.11447 3.11905 3.12989 3.13131 3.13571 3.13735 3.14367 3.15061 3.15825 3.16136 3.16579 3.17833 3.18411 3.18493 3.20203 3.21171 3.21763 3.29468 3.30244 3.31229 3.31372 3.31887 3.32711 3.33066 3.34786 3.35509 3.36365 3.37357 3.38518 3.39180 3.40166 3.66873 3.69008 3.69967 3.71079 3.71525 3.72751 3.73181 3.74185 3.74732 3.74903 3.75925 3.77603 3.80699 3.82492 3.90620 3.90750 3.91926 3.92569 3.92819 3.93523 3.94099 3.94530 3.94812 3.96169 3.96584 3.99581 4.01004 4.06070 5.00614 5.01798 5.02069 5.02287 5.02816 5.03708 5.04491 5.05019 5.05433 5.06629 5.08306 5.10493 5.14818 5.20979 5.36346 5.37836 5.39276 5.40159 5.41163 5.42864 5.45493 5.45930 5.45974 5.48003 5.49610 5.53229 5.55013 5.56563 5.65140 5.66206 5.66363 5.67208 5.67395 5.68044 5.68953 5.70388 5.71813 5.74653 5.76937 5.78337 5.78692 5.81332 49.87817 49.88437 49.89713 49.90949 49.90992 49.92264 49.92930 49.93657 49.94056 49.94752 49.96091 49.96785 49.96864 49.99156 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 -0.843942 0.401667 0.319476 -0.734021 0.366720 -0.806404 0.402930 0.382665 0.395350 -0.764323 0.351990 -0.740400 0.398570 -0.766118 0.407891 0.363809 -0.789106 0.347239 0.419482 -0.746881 0.367234 0.401130 -0.722192 0.371149 0.361652 -0.776324 0.421779 0.356916 -0.721544 0.376672 0.363006 -0.709428 0.308900 0.399293 -0.857736 0.407046 0.452806 -0.740953 0.401903 0.413410 0.316251 0.442439 -0.00000 6.59373012e-01 -7.72605344e-02 1.40995429e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6760 -0.1964 3.5837 3.9611 -104.7487 -89.9015 -105.9479 14.1943 -0.0537 -15.9819 -4.5494 10.2979 -5.7486 14.1943 -0.0537 -15.9819 -30.4189 31.0811 67.6144 36.4832 -27.5034 -24.9084 0.2587 -28.3963 3.6678 -8.4568 -3156.8819 -2166.3933 -1160.5719 364.8135 97.8447 -200.7921 -276.3487 -36.4735 -80.1244 -713.5211 -810.9307 -542.6792 -72.6732 -84.2462 141.4832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7417898 4.788E-9 1.285E-5 11.5455211,-1.5041193,-10.0414018,12.1172327,2.106496,-5.2208343 C01 [X(H28O14)] -0.7534807 0.3902286 -1.3071731 -0.000007185 -0.000021919 -0.000002348 0.000020948 -0.000018263 -0.000010263 0.000002495 -0.000001728 0.000001537 -0.000030347 0.000017138 0.000006921 -0.000001746 -0.000000840 -0.000006497 -0.000025174 0.000021629 0.000021155 0.000049841 -0.000013120 -0.000024206 0.000010869 -0.000007120 0.000007501 -0.000001744 -0.000017519 -0.000000514 -0.000012509 0.000018745 0.000006183 -0.000001399 -0.000005726 -0.000004851 -0.000018833 0.000006716 -0.000001239 0.000012540 -0.000009787 0.000008499 -0.000000496 -0.000007066 -0.000009783 0.000001381 0.000007238 -0.000007071 -0.000003715 0.000004884 0.000003259 -0.000027485 0.000018727 -0.000003840 0.000001904 -0.000003572 -0.000003262 0.000021385 -0.000011554 0.000007680 -0.000003312 -0.000005436 -0.000022815 -0.000014141 -0.000002994 0.000008671 0.000001684 -0.000003135 0.000008533 -0.000023560 -0.000011496 -0.000030918 0.000018585 0.000013337 0.000003669 -0.000006769 0.000013880 0.000014584 -0.000007620 -0.000002667 0.000021665 -0.000010046 -0.000001416 -0.000012906 0.000008502 -0.000004216 0.000006022 -0.000009436 0.000006748 -0.000001515 -0.000002297 -0.000000075 0.000009083 0.000003414 -0.000002890 -0.000004476 0.000012453 0.000007710 -0.000015001 0.000000722 0.000006151 0.000006193 0.000003007 -0.000018753 0.000005199 -0.000007979 0.000017645 0.000003672 -0.000001312 -0.000017541 0.000017794 0.000027108 0.000001819 -0.000009133 0.000005436 0.000005698 0.000021072 0.000013312 -0.000002245 -0.000015179 0.000013994 0.000018054 0.000012093 -0.000002749 0.000004358 -0.000007771 -0.000009730 0.000000600 -0.000007399 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:-1.168,.8857,1.5483;-2.1123,-2.2368,-.8685;4.102,-2.0929,-1.0638;-.4876,-2.8646,-.9795;.0439,-2.0635,-1.155;1.5363,.8209,1.0195;1.7237,1.6625,.5556;-.3008,-3.0713,-.0406;.6001,.8921,1.3101;-2.9356,-1.7207,-.6835;-3.6408,-2.1391,-1.1921;3.2031,-2.4255,-.952;2.9884,-2.2753,-.0012;-1.5017,.6017,-1.2455;-2.1395,-.1371,-1.1551;-.6604,.1754,-1.4769;-.1006,-3.1088,1.7808;-.1855,-3.9362,2.27;-.9103,-2.58,1.988;2.3852,-1.8264,1.6141;2.1673,-.888,1.4617;1.5175,-2.2698,1.7127;-2.3396,-1.5687,2.0853;-1.9654,-.6632,2.045;-2.7109,-1.6952,1.1905;1.7371,3.0942,-.5947;1.815,2.6711,-1.4819;2.372,3.8208,-.5805;-1.0513,3.4087,-.8464;-.0791,3.4014,-.7333;-1.2752,2.4793,-1.0369;1.6118,1.6749,-2.9352;.7493,1.9267,-3.2891;1.4533,.8227,-2.4689;1.1952,-.5721,-1.3922;1.3083,-.1315,-.5195;1.948,-1.2034,-1.4339;-1.9313,3.5625,1.7639;-1.6665,3.607,.8155;-1.3288,.8135,.5829;-2.8914,3.6603,1.7625;-1.4807,1.7869,1.778; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 14H2O CONF139 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:-1.168,.8857,1.5483;-2.1123,-2.2368,-.8685;4.102,-2.0929,-1.0638;-.4876,-2.8646,-.9795;.0439,-2.0635,-1.155;1.5363,.8209,1.0195;1.7237,1.6625,.5556;-.3008,-3.0713,-.0406;.6001,.8921,1.3101;-2.9356,-1.7207,-.6835;-3.6408,-2.1391,-1.1921;3.2031,-2.4255,-.952;2.9884,-2.2753,-.0012;-1.5017,.6017,-1.2455;-2.1395,-.1371,-1.1551;-.6604,.1754,-1.4769;-.1006,-3.1088,1.7808;-.1855,-3.9362,2.27;-.9103,-2.58,1.988;2.3852,-1.8264,1.6141;2.1673,-.888,1.4617;1.5175,-2.2698,1.7127;-2.3396,-1.5687,2.0853;-1.9654,-.6632,2.045;-2.7109,-1.6952,1.1905;1.7371,3.0942,-.5947;1.815,2.6711,-1.4819;2.372,3.8208,-.5805;-1.0513,3.4087,-.8464;-.0791,3.4014,-.7333;-1.2752,2.4793,-1.0369;1.6118,1.6749,-2.9352;.7493,1.9267,-3.2891;1.4533,.8227,-2.4689;1.1952,-.5721,-1.3922;1.3083,-.1315,-.5195;1.948,-1.2034,-1.4339;-1.9313,3.5625,1.7639;-1.6665,3.607,.8155;-1.3288,.8135,.5829;-2.8914,3.6603,1.7625;-1.4807,1.7869,1.778; Optimization 14H2O CONF139 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/CONF139/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 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 8 10 10 12 12 13 14 14 14 17 17 17 19 20 20 23 23 26 26 26 27 29 29 29 32 32 34 35 35 38 38 38 9 24 40 42 4 10 12 5 8 35 7 9 21 36 26 17 11 15 13 37 20 15 16 40 18 19 22 23 21 22 24 25 27 28 30 32 30 31 39 33 34 35 36 37 39 41 42 1.784 1.8115 0.9813 0.9811 1.7452 0.9892 0.965 0.9772 0.9794 1.899 0.9791 0.9829 1.8746 1.8241 1.8366 1.8328 0.9649 1.8341 0.9863 1.8168 1.7817 0.9802 0.971 1.8488 0.965 0.989 1.824 1.7536 0.9753 0.9794 0.9806 0.9769 0.986 0.965 1.8472 1.7736 0.9788 0.9748 1.7832 0.9657 0.9843 1.7808 0.9842 0.9834 0.9856 0.9651 1.8319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 24 24 40 2 2 5 7 7 7 9 9 21 6 2 2 11 3 3 13 15 15 16 8 8 8 18 18 19 13 13 21 19 19 24 7 7 7 27 27 28 30 30 31 27 27 33 5 5 5 34 34 36 39 39 41 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 7 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 24 40 42 40 42 42 5 8 8 9 21 36 21 36 36 26 11 15 15 13 37 37 16 40 40 18 19 22 19 22 22 21 22 22 24 25 25 27 28 30 28 30 30 31 39 39 33 34 34 34 36 37 36 37 37 41 42 42 118.4168 91.7978 110.1108 97.7375 125.5088 104.225 102.8781 101.1015 103.9749 105.0767 146.1952 94.1833 108.4796 99.6841 76.4171 165.5156 106.465 92.3584 123.7867 105.1842 112.3951 90.1652 104.7627 93.2094 101.8263 120.7812 96.1946 92.8888 106.2733 119.4279 119.2226 100.1623 106.0963 104.679 102.6619 100.6209 103.1184 103.2764 125.6303 99.7591 106.5178 94.675 121.5155 104.1029 103.6364 102.0559 104.8424 96.6943 104.8115 141.1273 108.0927 88.0025 99.7212 111.4846 103.7084 105.1511 89.1505 110.0546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 4 1 12 10 17 6 17 1 26 26 32 6 12 29 1 1 4 4 4 1 12 10 17 6 17 1 26 26 32 6 12 29 1 1 2 5 8 9 13 15 19 21 22 24 27 30 34 36 37 39 40 42 2 5 8 9 13 15 19 21 22 24 27 30 34 36 37 39 40 42 10 35 17 6 20 14 23 20 20 23 32 29 35 35 35 38 14 38 10 35 17 6 20 14 23 20 20 23 32 29 35 35 35 38 14 38 1 1 1 4 2 1 2 2 1 2 3 1 7 3 4 1 3 26 1 1 1 4 2 1 2 2 1 2 3 1 7 3 4 1 3 26 -1 -1 -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 -2 -2 167.0158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4155 168.0789 171.1137 172.5173 169.3014 171.4352 171.5993 180.1299 165.845 177.4106 174.8017 171.0825 181.6502 172.6751 170.1369 175.332 168.0662 179.4018 174.6186 178.0296 174.3528 186.0194 166.3305 183.3733 179.0597 183.7537 177.494 164.9123 187.9936 179.6924 184.9296 162.8274 177.6351 179.6954 171.2235 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 24 24 24 40 40 40 42 42 42 9 9 24 24 42 42 9 9 40 40 42 42 9 9 24 24 40 40 5 5 8 8 2 2 2 5 5 5 2 2 2 8 8 8 9 21 36 7 7 9 9 36 36 7 7 7 9 9 9 21 21 21 6 6 6 2 2 11 11 3 3 37 37 3 3 3 13 13 13 8 8 18 18 19 19 8 8 18 18 22 22 7 7 27 27 28 28 7 7 28 28 30 30 30 30 31 31 27 27 27 33 33 33 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 4 4 4 4 4 4 4 4 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 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 32 32 32 32 32 32 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 23 23 23 23 23 23 38 38 38 38 38 38 10 10 10 10 17 17 17 17 17 17 35 35 35 35 35 35 7 7 7 20 20 20 20 20 20 35 35 35 35 35 35 35 35 35 26 26 26 14 14 14 14 20 20 20 20 35 35 35 35 35 35 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 38 38 38 38 35 35 35 35 35 35 7 21 36 7 21 36 7 21 36 15 16 15 16 15 16 19 25 19 25 19 25 39 41 39 41 39 41 11 15 11 15 18 19 22 18 19 22 34 36 37 34 36 37 26 26 26 13 22 13 22 13 22 5 34 37 5 34 37 5 34 37 27 28 30 16 40 16 40 21 22 21 22 5 34 36 5 34 36 13 21 13 21 13 21 24 25 24 25 24 25 31 39 31 39 31 39 33 34 33 34 33 34 41 42 41 42 5 36 37 5 36 37 165.7147 -6.0914 70.585 67.8672 -103.9389 -27.2625 -36.8194 151.3745 -131.9491 131.459 25.7662 12.8882 -92.8046 -117.7774 136.5298 -2.0101 -103.7191 91.6188 -10.0903 -157.0398 101.2512 67.4852 171.4352 -132.2682 -28.3181 -26.0928 77.8573 131.144 5.1609 -122.9394 111.0775 99.762 -12.0337 -131.4663 -156.0777 92.1266 -27.306 -56.5355 78.094 -178.575 -161.5273 -26.8978 76.4332 -61.2299 111.6779 39.9787 -41.244 -149.3963 126.7473 18.5949 31.1886 -76.9637 -153.4516 -1.5602 112.8281 -47.6702 104.2212 -141.3905 59.2686 -148.8399 -34.4516 -52.0449 -173.9504 45.1679 1.9941 -99.5281 -107.8967 150.5811 78.8873 -173.6846 -32.7515 74.6766 174.4497 26.284 -77.783 -81.6221 130.2123 26.1452 -26.8953 77.6816 100.537 -154.8861 -124.9606 -20.3837 -88.8291 16.3891 147.7344 -107.0474 4.7458 109.964 -49.1829 55.7883 54.6036 159.5748 166.7832 -88.2456 114.2749 8.383 -110.0731 144.035 14.6037 -91.2882 174.6954 -76.5101 -78.5641 30.2305 131.3532 -1.2254 -109.0457 25.5727 -107.0058 145.1739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00079 0.00083 0.00097 0.00109 0.00113 0.00134 0.00154 0.00172 0.00190 0.00199 0.00226 0.00234 0.00266 0.00280 0.00313 0.00331 0.00374 0.00427 0.00437 0.00451 0.00484 0.00522 0.00552 0.00570 0.00599 0.00611 0.00616 0.00658 0.00709 0.00729 0.00756 0.00785 0.00801 0.00809 0.00836 0.00866 0.00914 0.00920 0.00950 0.01004 0.01022 0.01031 0.01079 0.01112 0.01129 0.01162 0.01203 0.01213 0.01265 0.01291 0.01351 0.01359 0.01382 0.01418 0.01449 0.01460 0.01492 0.01527 0.01585 0.01634 0.01652 0.01698 0.01763 0.01785 0.01902 0.02005 0.02107 0.02171 0.02188 0.02258 0.02563 0.02854 0.03146 0.03378 0.03632 0.03816 0.04050 0.04486 0.04957 0.05125 0.05212 0.05297 0.05370 0.05603 0.05662 0.05887 0.06256 0.07681 0.09428 0.11437 0.14251 0.33045 0.38875 0.40066 0.41060 0.41764 0.42324 0.42757 0.43693 0.44155 0.44531 0.44807 0.45147 0.45335 0.45449 0.46042 0.46202 0.46923 0.47286 0.47389 0.47877 0.47974 0.49427 0.52488 0.52627 0.52657 0.52677 0.52798 0.52809 Angle between quadratic step and forces= 74.11 degrees. 1 2 3 0.00143412 0.00000305 0.00000000 0.00000372 0.00000128 0.00000128 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 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 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 3.37129 3.42333 1.85439 1.85401 3.29803 1.86935 1.82356 1.84663 1.85072 3.58862 1.85027 1.85744 3.54247 3.44711 3.47060 3.46342 1.82344 3.46587 1.86378 3.43335 3.36689 1.85231 1.83499 3.49371 1.82357 1.86890 3.44685 3.31385 1.84310 1.85075 1.85312 1.84610 1.86336 1.82366 3.49069 3.35161 1.84968 1.84207 3.36985 1.82494 1.86000 3.36517 1.85981 1.85837 1.86251 1.82373 3.46188 2.06676 1.60217 1.92180 1.70584 2.19054 1.81907 1.79556 1.76455 1.81470 1.83393 2.55159 1.64381 1.89333 1.73981 1.33373 2.88879 1.85816 1.61196 2.16049 1.83581 1.96166 1.57368 1.82845 1.62681 1.77720 2.10803 1.67891 1.62122 1.85482 2.08441 2.08083 1.74816 1.85173 1.82699 1.79179 1.75617 1.79976 1.80251 2.19266 1.74113 1.85909 1.65239 2.12085 1.81694 1.80880 1.78121 1.82985 1.68763 1.82931 2.46314 1.88657 1.53593 1.74046 1.94577 1.81005 1.83523 1.55597 1.92082 2.91498 3.14885 2.93353 2.98650 3.01099 2.95487 2.99211 2.99497 3.14386 2.89454 3.09640 3.05087 2.98595 3.17039 3.01375 2.96945 3.06012 2.93331 3.13115 3.04767 3.10720 3.04303 3.24665 2.90301 3.20047 3.12518 3.20711 3.09785 2.87826 3.28111 3.13622 3.22763 2.84187 3.10032 3.13628 2.98841 2.89227 -0.10631 1.23194 1.18451 -1.81408 -0.47582 -0.64262 2.64198 -2.30295 2.29439 0.44971 0.22494 -1.61975 -2.05560 2.38289 -0.03508 -1.81024 1.59905 -0.17611 -2.74086 1.76717 1.17784 2.99211 -2.30852 -0.49424 -0.45540 1.35887 2.28890 0.09007 -2.14570 1.93867 1.74117 -0.21003 -2.29452 -2.72407 1.60791 -0.47658 -0.98673 1.36300 -3.11672 -2.81918 -0.46945 1.33401 -1.06866 1.94915 0.69776 -0.71984 -2.60746 2.21216 0.32454 0.54434 -1.34327 -2.67824 -0.02723 1.96922 -0.83200 1.81900 -2.46773 1.03443 -2.59775 -0.60129 -0.90835 -3.03601 0.78833 0.03480 -1.73709 -1.88315 2.62814 1.37684 -3.03137 -0.57162 1.30335 3.04472 0.45874 -1.35757 -1.42457 2.27263 0.45632 -0.46941 1.35580 1.75470 -2.70327 -2.18097 -0.35576 -1.55036 0.28604 2.57845 -1.86833 0.08283 1.91923 -0.85840 0.97369 0.95301 2.78511 2.91092 -1.54018 1.99447 0.14631 -1.92114 2.51389 0.25488 -1.59328 3.04901 -1.33535 -1.37120 0.52762 2.29255 -0.02139 -1.90321 0.44633 -1.86760 2.53376 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 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0.00000 0.00014 -0.00083 -0.00005 0.00000 -0.00138 0.00014 0.00001 0.00002 0.00003 -0.00027 0.00005 -0.00002 -0.00033 0.00155 -0.00019 -0.00047 0.00001 0.00046 0.00001 -0.00063 -0.00031 -0.00003 -0.00000 0.00077 -0.00000 -0.00009 0.00014 0.00073 0.00003 -0.00004 0.00007 -0.00004 0.00003 0.00001 0.00064 0.00015 -0.00002 0.00003 -0.00038 0.00001 0.00005 -0.00009 -0.00009 0.00006 0.00006 0.00001 0.00032 -0.00064 0.00065 0.00082 0.00099 -0.00091 -0.00008 0.00065 0.00095 0.00016 0.00005 -0.00146 -0.00183 0.00100 -0.00132 -0.00090 -0.00042 -0.00008 -0.00023 0.00091 0.00003 0.00057 0.00026 0.00010 0.00006 -0.00089 -0.00053 -0.00007 -0.00193 0.00012 0.00048 0.00156 0.00057 0.00202 -0.00015 -0.00062 0.00073 -0.00007 0.00020 -0.00234 0.00320 -0.00013 -0.00064 -0.00009 -0.00017 -0.00155 0.00038 -0.00071 -0.00091 -0.00000 0.00027 -0.00178 0.00091 0.00152 -0.00114 -0.00005 -0.00013 -0.00030 0.00022 0.00050 -0.00038 0.00021 0.00031 -0.00023 -0.00060 -0.00063 0.00052 -0.00139 0.00010 -0.00033 -0.00045 -0.00006 0.00019 -0.00116 0.00041 0.00045 -0.00013 -0.00032 0.00060 -0.00102 0.00023 0.00039 0.00030 0.00026 -0.00045 0.00003 0.00100 0.00055 0.00057 -0.00004 0.00109 -0.00035 0.00025 -0.00062 0.00010 -0.00047 0.00304 0.00173 -0.00198 0.00153 0.00022 -0.00228 0.00123 -0.00008 -0.00074 -0.00072 -0.00028 -0.00026 0.00045 0.00048 -0.00058 -0.00130 0.00059 -0.00012 0.00087 0.00016 0.00144 0.00118 -0.00038 -0.00063 0.00067 0.00042 0.00095 0.00009 0.00151 0.00065 -0.00064 -0.00036 -0.00178 0.00025 0.00054 -0.00089 0.00191 0.00182 0.00210 0.00071 0.00063 0.00091 0.01442 0.00864 0.01252 0.00448 0.00220 -0.00124 -0.00351 0.00073 -0.00155 -0.00126 -0.00112 -0.00200 -0.00176 -0.00161 -0.00249 -0.00059 -0.00044 -0.00133 -0.01330 -0.01163 -0.01310 0.00054 0.00149 0.00057 0.00152 0.00054 0.00096 -0.00006 0.00036 0.00168 0.00145 -0.00008 0.00172 0.00150 -0.00004 0.00079 0.00187 -0.00095 0.00012 0.00191 0.00299 0.00090 0.00082 0.00161 0.00154 -0.00150 -0.00158 0.00037 0.00024 0.00071 0.00057 0.00002 -0.00011 0.00144 0.00173 -0.00154 -0.00126 -0.00178 -0.00150 0.00025 0.00048 -0.00015 0.00007 -0.00144 -0.00082 -0.00119 -0.00040 0.00021 -0.00016 0.00014 -0.00083 -0.00005 0.00000 -0.00138 0.00014 0.00001 0.00002 0.00003 -0.00027 0.00005 -0.00002 -0.00033 0.00155 -0.00019 -0.00047 0.00001 0.00046 0.00001 -0.00063 -0.00031 -0.00004 -0.00000 0.00077 -0.00000 -0.00009 0.00014 0.00073 0.00003 -0.00004 0.00007 -0.00004 0.00003 0.00001 0.00064 0.00015 -0.00002 0.00003 -0.00038 0.00001 0.00005 -0.00009 -0.00009 0.00006 0.00006 0.00001 0.00032 -0.00064 0.00065 0.00082 0.00099 -0.00091 -0.00008 0.00065 0.00095 0.00016 0.00005 -0.00147 -0.00183 0.00099 -0.00132 -0.00090 -0.00043 -0.00008 -0.00023 0.00091 0.00003 0.00057 0.00026 0.00010 0.00006 -0.00089 -0.00053 -0.00007 -0.00193 0.00012 0.00048 0.00156 0.00057 0.00202 -0.00016 -0.00062 0.00073 -0.00007 0.00020 -0.00234 0.00320 -0.00013 -0.00064 -0.00009 -0.00017 -0.00155 0.00038 -0.00071 -0.00091 -0.00000 0.00027 -0.00178 0.00091 0.00152 -0.00114 -0.00005 -0.00013 -0.00030 0.00022 0.00050 -0.00038 0.00021 0.00031 -0.00023 -0.00060 -0.00063 0.00051 -0.00139 0.00010 -0.00033 -0.00045 -0.00006 0.00019 -0.00116 0.00041 0.00045 -0.00013 -0.00032 0.00060 -0.00102 0.00023 0.00039 0.00030 0.00026 -0.00046 0.00003 0.00100 0.00055 0.00057 -0.00004 0.00109 -0.00035 0.00025 -0.00062 0.00010 -0.00047 0.00304 0.00173 -0.00198 0.00153 0.00022 -0.00229 0.00123 -0.00008 -0.00074 -0.00072 -0.00028 -0.00026 0.00045 0.00048 -0.00058 -0.00129 0.00059 -0.00012 0.00086 0.00015 0.00144 0.00118 -0.00038 -0.00063 0.00067 0.00042 0.00095 0.00009 0.00151 0.00065 -0.00064 -0.00036 -0.00178 0.00025 0.00054 -0.00089 0.00191 0.00182 0.00210 0.00071 0.00063 0.00091 0.01442 0.00864 0.01252 0.00447 0.00220 -0.00124 -0.00351 0.00073 -0.00155 -0.00126 -0.00112 -0.00200 -0.00176 -0.00161 -0.00249 -0.00059 -0.00045 -0.00133 -0.01330 -0.01163 -0.01310 0.00054 0.00149 0.00057 0.00152 0.00054 0.00096 -0.00006 0.00036 0.00168 0.00145 -0.00008 0.00172 0.00150 -0.00004 0.00079 0.00187 -0.00095 0.00012 0.00191 0.00298 0.00090 0.00083 0.00161 0.00154 -0.00151 -0.00158 0.00038 0.00024 0.00071 0.00057 0.00002 -0.00011 0.00144 0.00173 -0.00154 -0.00126 -0.00178 -0.00150 0.00025 0.00048 -0.00015 0.00008 -0.00144 -0.00082 -0.00119 -0.00040 0.00021 -0.00016 3.37143 3.42250 1.85434 1.85401 3.29665 1.86949 1.82357 1.84665 1.85075 3.58835 1.85032 1.85742 3.54215 3.44866 3.47040 3.46294 1.82345 3.46632 1.86379 3.43272 3.36658 1.85227 1.83499 3.49448 1.82356 1.86881 3.44699 3.31458 1.84313 1.85070 1.85319 1.84606 1.86339 1.82367 3.49133 3.35176 1.84966 1.84210 3.36947 1.82495 1.86005 3.36508 1.85972 1.85843 1.86257 1.82375 3.46220 2.06612 1.60282 1.92261 1.70683 2.18963 1.81899 1.79621 1.76551 1.81486 1.83398 2.55012 1.64198 1.89432 1.73849 1.33283 2.88836 1.85808 1.61173 2.16139 1.83584 1.96224 1.57394 1.82855 1.62687 1.77631 2.10750 1.67884 1.61928 1.85494 2.08489 2.08239 1.74874 1.85375 1.82684 1.79116 1.75690 1.79968 1.80271 2.19033 1.74433 1.85895 1.65175 2.12076 1.81677 1.80725 1.78159 1.82914 1.68672 1.82931 2.46341 1.88479 1.53685 1.74199 1.94464 1.81000 1.83511 1.55567 1.92103 2.91547 3.14846 2.93374 2.98681 3.01076 2.95427 2.99148 2.99549 3.14247 2.89464 3.09607 3.05041 2.98590 3.17059 3.01259 2.96986 3.06057 2.93318 3.13083 3.04827 3.10618 3.04326 3.24704 2.90332 3.20073 3.12473 3.20713 3.09885 2.87881 3.28168 3.13618 3.22872 2.84153 3.10057 3.13566 2.98852 2.89179 -0.10327 1.23367 1.18252 -1.81254 -0.47560 -0.64491 2.64321 -2.30303 2.29365 0.44899 0.22466 -1.62000 -2.05515 2.38337 -0.03567 -1.81154 1.59963 -0.17623 -2.74000 1.76732 1.17927 2.99329 -2.30889 -0.49488 -0.45473 1.35928 2.28984 0.09016 -2.14419 1.93932 1.74053 -0.21038 -2.29630 -2.72382 1.60845 -0.47747 -0.98482 1.36482 -3.11462 -2.81847 -0.46883 1.33492 -1.05424 1.95779 0.71028 -0.71537 -2.60526 2.21092 0.32103 0.54507 -1.34482 -2.67950 -0.02835 1.96722 -0.83376 1.81739 -2.47022 1.03384 -2.59819 -0.60262 -0.92166 -3.04763 0.77523 0.03535 -1.73560 -1.88258 2.62966 1.37738 -3.03041 -0.57169 1.30371 3.04640 0.46020 -1.35765 -1.42285 2.27413 0.45628 -0.46862 1.35767 1.75375 -2.70315 -2.17906 -0.35278 -1.54946 0.28687 2.58007 -1.86679 0.08132 1.91765 -0.85803 0.97393 0.95372 2.78568 2.91093 -1.54029 1.99592 0.14804 -1.92268 2.51263 0.25310 -1.59478 3.04926 -1.33487 -1.37135 0.52770 2.29111 -0.02221 -1.90440 0.44592 -1.86740 2.53360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.004800 0.001434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.760065e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1294.8352745186 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) -0.0466172364 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.059921 0.000000 6.593028 6.219039 0.000000 4.573546 1.745243 4.654832 0.000000 4.180261 2.181970 4.059316 0.977195 0.000000 2.756267 5.121181 4.406021 4.655632 3.908453 0.000000 3.154483 5.652250 4.730916 5.266970 4.430763 0.979121 0.000000 4.351432 2.159450 4.624817 0.979357 1.541521 4.432610 5.182972 0.000000 1.784011 4.679049 5.177790 4.531898 3.888735 0.982913 1.557387 4.283092 0.000000 3.859869 0.989218 7.057729 2.718237 3.035962 5.418285 5.889878 3.029832 4.827217 0.000000 4.772225 1.565474 7.744045 3.242555 3.685620 6.360455 6.803307 3.653870 5.782241 0.964925 0.000000 6.026781 5.319375 0.964987 3.716841 3.186392 4.147781 4.601428 3.677622 4.785366 6.184871 6.854107 0.000000 5.446903 5.174053 1.549998 3.658850 3.169658 3.568866 4.173217 3.384385 4.178091 5.988935 6.736737 0.986270 0.000000 2.827955 2.927804 6.220534 3.621290 3.082215 3.795778 3.843538 4.047794 3.321594 2.786607 3.477129 5.602198 5.475969 0.000000 3.049322 2.119348 6.541387 3.193485 2.911688 4.377028 4.592359 3.637623 3.826465 1.834059 2.502629 5.815580 5.674391 0.980198 0.000000 3.148615 2.880411 5.291200 3.085210 2.369040 3.387407 3.467983 3.568367 3.141659 3.066075 3.784239 4.686891 4.636567 0.971035 1.545564 0.000000 4.141195 3.438841 5.175527 2.797962 3.119685 4.324505 5.253049 1.832761 4.088971 4.004572 4.723473 4.341642 3.662304 4.988865 4.648335 4.659563 0.000000 4.973685 4.055930 5.735420 3.434979 3.910304 5.211368 6.158739 2.469901 4.985114 4.603804 5.211057 4.913905 4.241561 5.889281 5.475633 5.583020 0.964989 0.000000 3.503043 3.118031 5.888486 3.010941 3.325037 4.300005 5.195090 2.174458 3.846619 3.460823 4.214644 5.058438 4.387469 4.574772 4.166267 4.433983 0.988980 1.563375 0.000000 4.470497 5.153512 3.192071 4.007152 3.633999 2.842945 3.705474 3.391481 3.266448 5.796625 6.654700 2.759093 1.781679 5.401906 5.567291 4.778819 2.802066 3.389681 3.401184 0.000000 3.778631 5.056097 3.401902 4.112776 3.569082 1.874597 2.742826 3.621502 2.376615 5.597777 6.507100 3.043485 2.176887 4.796869 5.095122 4.214569 3.190158 3.934524 3.551273 0.975326 0.000000 4.146876 4.454131 3.797371 3.409174 3.230846 3.167535 4.104216 2.650079 3.316882 5.086639 5.921456 3.156953 2.258567 5.110013 5.113373 4.571241 1.823993 2.446990 2.463000 0.979373 1.547429 0.000000 2.772245 3.036888 7.189292 3.808131 4.052794 4.676393 5.412138 3.306669 3.911272 2.836234 3.572044 6.378148 5.765458 4.062832 3.548145 4.306997 2.734510 3.206168 1.753612 4.755235 4.600489 3.938001 0.000000 1.811547 3.314537 6.965745 4.022085 4.029619 3.939003 4.608304 3.594388 3.088742 3.082862 3.932423 6.229019 5.596938 3.555570 3.247686 3.848298 3.086735 3.732474 2.188761 4.523964 4.179693 3.849961 0.980630 0.000000 3.028153 2.211630 7.187206 3.319552 3.636741 4.939488 5.598487 3.036135 4.203659 1.887619 2.595911 6.332387 5.851401 3.559776 2.873330 3.849472 3.026557 3.544732 2.158938 5.115335 4.951962 4.299114 0.976916 1.533251 0.000000 4.231884 6.581215 5.719987 6.372123 5.457381 2.795308 1.836560 6.517139 3.125718 6.710049 7.527681 5.722181 5.545187 4.138358 5.077741 3.878906 6.891776 7.831290 6.773138 5.432379 4.502418 5.843335 6.748620 5.898611 6.775651 0.000000 4.611681 6.315649 5.300977 6.016451 5.065600 3.123786 2.275303 6.287194 3.526504 6.518676 7.279260 5.308707 5.294894 3.916477 4.861161 3.515163 6.908074 7.857174 6.858689 5.489772 4.632099 5.891225 6.925395 6.152014 6.832995 0.986048 0.000000 5.067324 7.542334 6.180449 7.282220 6.354195 3.501138 2.523733 7.411916 3.910429 7.673934 8.488136 6.312270 6.154501 5.080421 6.029023 4.825807 7.727139 8.650872 7.638150 6.058666 5.136702 6.563885 7.638867 6.768456 7.707041 0.965039 1.563547 0.000000 3.480442 5.744387 7.541278 6.299911 5.589235 4.107829 3.565900 6.572888 3.702808 5.466923 6.132108 7.221379 7.024332 2.870793 3.721857 3.317283 7.091070 8.025547 6.627105 6.728289 5.843704 6.737468 5.918518 5.076988 5.740461 2.817356 3.027135 3.458268 0.000000 3.566492 5.995161 6.912147 6.284090 5.482556 3.512975 2.816944 6.513447 3.306556 5.864963 6.602539 6.691264 6.493872 3.181942 4.116369 3.361264 6.978793 7.929183 6.623741 6.238026 5.316366 6.379257 6.144607 5.272356 6.050023 1.847194 2.163636 2.491400 0.978810 0.000000 3.038712 4.792774 7.058317 5.401858 4.731898 3.857941 3.492388 5.722846 3.397652 4.530030 5.191278 6.642212 6.469703 1.902694 2.757993 2.424751 6.367500 7.299413 5.905885 6.242198 5.425197 6.157393 5.221744 4.455221 4.944544 3.106081 3.127988 3.912833 0.974781 1.540531 0.000000 5.333956 5.782854 4.888681 5.370163 4.427533 4.046554 3.492590 5.878999 4.433829 6.105623 6.721202 4.824727 5.109513 3.701411 4.530358 3.088391 6.932242 7.861841 6.978740 5.792467 5.119550 6.096919 7.165122 6.562336 6.860341 2.740082 1.773598 3.275267 3.802736 3.269261 3.547585 0.000000 5.306582 5.602077 5.687706 5.460829 4.579748 4.517370 3.975071 6.052742 4.716528 5.802689 6.340455 5.515866 5.786279 3.316466 4.142289 2.887685 7.196006 8.133375 7.135337 6.387749 5.701238 6.574157 7.116393 6.521448 6.719989 3.098184 2.226155 3.682025 3.377104 3.064791 3.078389 0.965719 0.000000 4.797149 4.963409 4.182134 4.425068 3.470307 3.489379 3.150534 4.912884 3.874751 5.377636 6.029308 3.989111 4.247744 3.205858 3.944055 2.423032 5.994223 6.913020 6.085137 4.955438 4.345789 5.201288 6.391015 5.854050 6.088640 2.958518 2.126366 3.660414 3.948761 3.465573 3.498546 0.984270 1.545117 0.000000 4.044251 3.739635 3.297065 2.873607 1.899016 2.805903 3.011083 3.211052 3.130582 4.345662 5.087458 2.767809 2.837556 2.944831 3.371232 2.002274 4.264020 5.160968 4.459899 3.468025 3.031476 3.553436 5.057718 4.670252 4.815503 3.790907 3.303048 4.619636 4.603320 4.224468 3.942020 2.757361 3.168748 1.780773 0.000000 3.382643 4.031724 3.456622 3.302539 2.394926 1.824132 2.132302 3.385429 2.212867 4.534675 5.383010 3.006630 2.772611 2.993439 3.505906 2.210616 4.017541 4.948610 4.147900 2.929926 2.288102 3.098223 4.707172 4.192367 4.639311 3.254883 3.006205 4.093364 4.266995 3.801542 3.709209 3.031602 3.495654 2.175224 0.984168 0.000000 4.792380 4.227656 2.359676 2.982919 2.107881 3.207250 3.495984 3.238349 3.706444 4.967880 5.671709 1.816848 2.069782 3.897926 4.233427 2.950724 4.261580 5.073308 4.666251 3.141512 2.920968 3.350153 5.558853 5.263859 5.369741 4.383847 3.877081 5.113804 5.532819 5.079776 4.910061 3.263676 3.831007 2.328307 0.983407 1.547382 0.000000 2.791760 6.371337 8.739508 7.135600 6.638732 4.482683 4.292870 7.065529 3.707314 5.908432 6.645893 8.342256 7.835702 4.243494 4.717068 4.856919 6.917877 7.715845 6.230796 6.906128 6.057782 6.775864 5.157413 4.235131 5.345969 4.386209 5.036277 4.907230 2.758923 3.113255 3.073720 6.180370 5.949233 6.072707 6.068724 5.417891 6.927307 0.000000 2.861951 6.097978 8.324440 6.818593 6.242071 4.249957 3.916924 6.870103 3.571062 5.678192 6.398928 7.951615 7.545652 3.647915 4.257446 4.247751 6.963157 7.823640 6.342400 6.824677 5.943165 6.743895 5.371532 4.453705 5.417080 3.719691 4.274928 4.278326 1.783247 2.227343 2.203702 5.343030 5.050482 5.317238 5.525188 4.960636 6.423740 0.985598 0.000000 0.981300 3.467720 6.375951 4.083750 3.630711 2.898209 3.168529 4.066636 2.062884 3.256937 4.148968 5.778008 5.340453 1.848791 2.140497 2.257607 4.281071 5.168492 3.696678 4.671867 3.986285 4.345683 2.992250 2.173322 2.927940 3.998501 4.194964 4.908512 2.975744 3.160941 2.324093 4.665423 4.533267 4.129637 3.491612 3.010428 4.344280 3.051931 2.823443 0.000000 3.273209 6.504225 9.486526 7.474621 7.063239 5.312114 5.171740 7.434822 4.478536 5.910933 6.551625 9.030372 8.538942 4.509389 4.847481 5.255009 7.321774 8.079963 6.551074 7.613676 6.809397 7.389632 5.267879 4.430508 5.388920 5.224906 5.801282 5.763576 3.202489 3.768984 3.441413 6.803567 6.463631 6.695740 6.675661 6.100983 7.569117 0.965078 1.549191 3.454996 0.000000 0.981101 4.857264 7.368493 5.497792 5.074679 3.257399 3.431906 5.319909 2.312766 4.525313 5.375944 6.865469 6.295993 3.247596 3.569168 3.723435 5.086428 5.888393 4.408975 5.294124 4.534643 5.044807 3.477342 2.511750 3.739403 4.206277 4.719156 4.954060 3.114876 3.298178 2.906064 5.638256 5.537870 5.251093 4.772291 4.091064 5.568979 1.831948 2.067341 1.548763 2.345195 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:.8374,-1.6605,-1.0433;-1.7798,-1.6833,2.0603;-2.5025,3.9864,-.391;-2.6139,-.2237,1.5914;-1.8813,.3883,1.3827;.455,.9909,-1.6921;1.3139,1.4231,-1.5072;-2.9646,-.4807,.7138;.6214,.0297,-1.572;-1.1793,-2.4645,2.1481;-1.4234,-2.906,2.9706;-2.7147,3.1069,-.0552;-2.6593,2.5109,-.839;.9668,-.7626,1.6352;.3215,-1.4284,1.9531;.458,.0615,1.5653;-3.265,-1.098,-.9855;-4.1279,-1.4482,-1.2384;-2.657,-1.8757,-.9255;-2.3409,1.2986,-2.1053;-1.3692,1.2385,-2.0456;-2.6645,.4447,-1.7512;-1.4727,-3.1258,-.5943;-.6325,-2.706,-.8763;-1.4282,-3.0781,.3804;2.8652,2.0418,-.7433;2.5533,2.4674,.0897;3.4855,2.6585,-1.1509;3.6053,-.3264,.5914;3.4445,.4958,.0852;2.7499,-.5125,1.0202;1.7924,2.8455,1.6465;2.2086,2.2447,2.2777;.9187,2.4375,1.4492;-.5519,1.634,.8467;-.2483,1.3874,-.0564;-1.2738,2.281,.6813;3.5454,-2.2424,-1.3928;3.6736,-1.5882,-.6668;.9141,-1.3892,-.1034;3.7789,-3.0958,-1.0073;1.7368,-1.9749,-1.2776; 0.3554323 0.2839912 0.2223340 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= 1.20D-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= 482 482 482 482 482 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74178982086 -1070.74178982 1 1.067073521645e+03 -5.119205456202e+03 1.686588262241e+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. 12825 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340170. 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= 6.11D+01 1.29D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.18D+00 1.53D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.24D-02 1.38D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.95D-05 5.73D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 1.02D-07 2.07D-05. 68 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.24D-10 6.28D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 8.29D-14 2.64D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.63D-17 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 705 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.226 -0.049 159.065 -0.377 0.646 152.584 147.294 0.562 148.271 -0.801 -0.607 141.552 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14724.500S Tue Nov 5 10:23:21 2024 -19.13013 -19.12829 -19.12800 -19.12665 -19.12484 -19.12466 -19.12216 -19.12196 -19.12129 -19.11770 -19.11705 -19.11637 -19.11535 -19.11469 -1.03169 -1.02479 -1.02192 -1.01871 -1.01798 -1.01103 -1.01042 -1.00941 -1.00654 -1.00209 -0.99944 -0.99660 -0.99316 -0.99015 -0.54762 -0.54426 -0.54088 -0.53773 -0.53717 -0.53178 -0.53040 -0.52939 -0.52626 -0.52612 -0.52536 -0.52309 -0.51726 -0.51412 -0.44322 -0.43992 -0.43062 -0.41963 -0.41478 -0.40928 -0.40731 -0.40111 -0.39610 -0.39262 -0.38981 -0.38084 -0.37877 -0.36683 -0.33118 -0.32928 -0.32899 -0.32627 -0.32608 -0.32403 -0.32359 -0.32212 -0.32106 -0.32027 -0.31849 -0.31742 -0.31500 -0.31329 -0.00129 0.02725 0.03438 0.04336 0.05487 0.06423 0.07206 0.08236 0.08439 0.09502 0.10209 0.10659 0.11271 0.11668 0.12267 0.12411 0.12898 0.13668 0.14508 0.14631 0.15044 0.15606 0.15807 0.16463 0.16736 0.17180 0.17677 0.17876 0.18201 0.18832 0.19073 0.19311 0.19618 0.20358 0.20842 0.21335 0.22162 0.22334 0.22579 0.23059 0.23453 0.23848 0.24269 0.24648 0.24997 0.25233 0.25480 0.25551 0.26061 0.26417 0.26751 0.26926 0.27165 0.27665 0.27994 0.28271 0.28462 0.28787 0.28993 0.29563 0.29682 0.30414 0.30489 0.30796 0.31184 0.32941 0.34143 0.34728 0.36400 0.37239 0.38569 0.39621 0.42086 0.42683 0.43481 0.45409 0.45709 0.46635 0.46799 0.49151 0.50521 0.51042 0.52116 0.52692 0.53291 0.53623 0.54850 0.55604 0.55776 0.56056 0.56470 0.56751 0.57137 0.58158 0.58506 0.59050 0.59925 0.60317 0.61999 0.63456 0.63784 0.64720 0.65974 0.66125 0.66608 0.68008 0.68475 0.68845 0.70558 0.71999 0.72381 0.75192 0.93342 0.94250 0.95096 0.95180 0.96640 0.97496 0.98337 0.98747 0.99277 1.00072 1.00262 1.00988 1.01562 1.01906 1.02170 1.02834 1.03622 1.04313 1.05322 1.05745 1.06327 1.06421 1.07252 1.07634 1.08411 1.08743 1.09492 1.09652 1.10294 1.11279 1.11401 1.11708 1.13173 1.14010 1.14905 1.15151 1.16147 1.16590 1.18373 1.18526 1.19729 1.22109 1.23896 1.25235 1.26662 1.27559 1.28057 1.29458 1.29512 1.29824 1.29910 1.31239 1.31983 1.32993 1.33234 1.34649 1.35475 1.35610 1.36383 1.37152 1.38960 1.39375 1.40048 1.40869 1.42067 1.42809 1.43087 1.44686 1.45038 1.45954 1.46569 1.47340 1.48457 1.48568 1.49307 1.50774 1.52033 1.53209 1.53554 1.54215 1.55862 1.56447 1.57303 1.58293 1.59085 1.59956 1.60456 1.61483 1.62929 1.64033 1.64775 1.65609 1.67332 1.67803 1.68541 1.70549 1.71663 1.72140 1.73617 1.74911 1.77334 1.77422 1.78453 1.78777 1.79910 1.80282 1.81541 1.83500 1.84373 1.85051 1.86259 1.87765 2.02106 2.03152 2.03634 2.04411 2.05042 2.06242 2.16473 2.21486 2.22364 2.24302 2.24899 2.25747 2.28602 2.30775 2.31725 2.32549 2.33795 2.35353 2.35457 2.36768 2.38554 2.40575 2.41177 2.42938 2.45768 2.46925 2.49851 2.53317 2.54104 2.55850 2.57206 2.57532 2.58576 2.62248 2.68007 2.68210 2.69169 2.70295 2.70897 2.72815 2.73778 2.74062 2.74346 2.75389 2.77417 2.78755 2.79926 2.80210 2.81152 2.81703 2.83181 2.84048 2.85678 2.88906 2.90112 2.94278 3.06929 3.07292 3.08138 3.08286 3.08732 3.09052 3.09532 3.09950 3.10285 3.10750 3.10939 3.11447 3.11905 3.12989 3.13131 3.13571 3.13735 3.14367 3.15061 3.15825 3.16136 3.16579 3.17833 3.18411 3.18493 3.20203 3.21171 3.21763 3.29468 3.30244 3.31229 3.31372 3.31887 3.32711 3.33066 3.34786 3.35509 3.36365 3.37357 3.38518 3.39180 3.40166 3.66873 3.69008 3.69967 3.71079 3.71525 3.72751 3.73181 3.74185 3.74732 3.74903 3.75925 3.77603 3.80699 3.82492 3.90620 3.90750 3.91926 3.92569 3.92819 3.93523 3.94099 3.94530 3.94812 3.96169 3.96584 3.99581 4.01004 4.06070 5.00614 5.01798 5.02069 5.02287 5.02816 5.03708 5.04491 5.05019 5.05433 5.06629 5.08306 5.10493 5.14818 5.20979 5.36346 5.37836 5.39276 5.40159 5.41163 5.42864 5.45493 5.45930 5.45974 5.48003 5.49610 5.53229 5.55013 5.56563 5.65140 5.66206 5.66363 5.67208 5.67395 5.68044 5.68953 5.70388 5.71813 5.74653 5.76937 5.78337 5.78692 5.81332 49.87817 49.88437 49.89713 49.90949 49.90991 49.92264 49.92930 49.93657 49.94056 49.94752 49.96091 49.96785 49.96864 49.99156 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 -0.843943 0.401667 0.319476 -0.734021 0.366720 -0.806404 0.402930 0.382665 0.395350 -0.764323 0.351990 -0.740400 0.398570 -0.766118 0.407891 0.363809 -0.789106 0.347239 0.419482 -0.746881 0.367234 0.401130 -0.722192 0.371149 0.361652 -0.776324 0.421779 0.356917 -0.721544 0.376672 0.363006 -0.709428 0.308900 0.399293 -0.857736 0.407046 0.452806 -0.740953 0.401903 0.413410 0.316251 0.442439 -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 0.011907 0.015364 -0.008124 -0.010666 -0.022354 0.005582 -0.022385 0.021482 0.010609 0.002371 0.018133 -0.001236 0.002116 -0.022799 -0.00000 6.59372924e-01 -7.72601471e-02 1.40995444e+00 1.59226463e+02 -4.89804067e-02 1.59065467e+02 -3.76923716e-01 6.46062344e-01 1.52583516e+02 -7.4084 -0.0011 -0.0010 -0.0002 8.7699 9.5606 30.0492 34.6725 40.8954 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 29.8644 34.4473 40.8752 45.9153 49.5952 57.4001 58.7205 63.6028 65.4859 71.1429 77.9307 88.7381 98.6742 103.9332 110.5754 133.2566 137.7507 147.3515 153.9425 167.6458 175.4211 177.2052 191.2314 194.7142 198.1820 208.2078 215.0737 223.2761 223.7170 228.6062 231.2394 236.4098 239.6540 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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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF139/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 CONF139 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 1294.8352745186 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) -0.0466172364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.059921 0.000000 6.593028 6.219039 0.000000 4.573546 1.745243 4.654832 0.000000 4.180261 2.181970 4.059316 0.977195 0.000000 2.756267 5.121181 4.406021 4.655632 3.908453 0.000000 3.154483 5.652250 4.730916 5.266970 4.430763 0.979121 0.000000 4.351432 2.159450 4.624817 0.979357 1.541521 4.432610 5.182972 0.000000 1.784011 4.679049 5.177790 4.531898 3.888735 0.982913 1.557387 4.283092 0.000000 3.859869 0.989218 7.057729 2.718237 3.035962 5.418285 5.889878 3.029832 4.827217 0.000000 4.772225 1.565474 7.744045 3.242555 3.685620 6.360455 6.803307 3.653870 5.782241 0.964925 0.000000 6.026781 5.319375 0.964987 3.716841 3.186392 4.147781 4.601428 3.677622 4.785366 6.184871 6.854107 0.000000 5.446903 5.174053 1.549998 3.658850 3.169658 3.568866 4.173217 3.384385 4.178091 5.988935 6.736737 0.986270 0.000000 2.827955 2.927804 6.220534 3.621290 3.082215 3.795778 3.843538 4.047794 3.321594 2.786607 3.477129 5.602198 5.475969 0.000000 3.049322 2.119348 6.541387 3.193485 2.911688 4.377028 4.592359 3.637623 3.826465 1.834059 2.502629 5.815580 5.674391 0.980198 0.000000 3.148615 2.880411 5.291200 3.085210 2.369040 3.387407 3.467983 3.568367 3.141659 3.066075 3.784239 4.686891 4.636567 0.971035 1.545564 0.000000 4.141195 3.438841 5.175527 2.797962 3.119685 4.324505 5.253049 1.832761 4.088971 4.004572 4.723473 4.341642 3.662304 4.988865 4.648335 4.659563 0.000000 4.973685 4.055930 5.735420 3.434979 3.910304 5.211368 6.158739 2.469901 4.985114 4.603804 5.211057 4.913905 4.241561 5.889281 5.475633 5.583020 0.964989 0.000000 3.503043 3.118031 5.888486 3.010941 3.325037 4.300005 5.195090 2.174458 3.846619 3.460823 4.214644 5.058438 4.387469 4.574772 4.166267 4.433983 0.988980 1.563375 0.000000 4.470497 5.153512 3.192071 4.007152 3.633999 2.842945 3.705474 3.391481 3.266448 5.796625 6.654700 2.759093 1.781679 5.401906 5.567291 4.778819 2.802066 3.389681 3.401184 0.000000 3.778631 5.056097 3.401902 4.112776 3.569082 1.874597 2.742826 3.621502 2.376615 5.597777 6.507100 3.043485 2.176887 4.796869 5.095122 4.214569 3.190158 3.934524 3.551273 0.975326 0.000000 4.146876 4.454131 3.797371 3.409174 3.230846 3.167535 4.104216 2.650079 3.316882 5.086639 5.921456 3.156953 2.258567 5.110013 5.113373 4.571241 1.823993 2.446990 2.463000 0.979373 1.547429 0.000000 2.772245 3.036888 7.189292 3.808131 4.052794 4.676393 5.412138 3.306669 3.911272 2.836234 3.572044 6.378148 5.765458 4.062832 3.548145 4.306997 2.734510 3.206168 1.753612 4.755235 4.600489 3.938001 0.000000 1.811547 3.314537 6.965745 4.022085 4.029619 3.939003 4.608304 3.594388 3.088742 3.082862 3.932423 6.229019 5.596938 3.555570 3.247686 3.848298 3.086735 3.732474 2.188761 4.523964 4.179693 3.849961 0.980630 0.000000 3.028153 2.211630 7.187206 3.319552 3.636741 4.939488 5.598487 3.036135 4.203659 1.887619 2.595911 6.332387 5.851401 3.559776 2.873330 3.849472 3.026557 3.544732 2.158938 5.115335 4.951962 4.299114 0.976916 1.533251 0.000000 4.231884 6.581215 5.719987 6.372123 5.457381 2.795308 1.836560 6.517139 3.125718 6.710049 7.527681 5.722181 5.545187 4.138358 5.077741 3.878906 6.891776 7.831290 6.773138 5.432379 4.502418 5.843335 6.748620 5.898611 6.775651 0.000000 4.611681 6.315649 5.300977 6.016451 5.065600 3.123786 2.275303 6.287194 3.526504 6.518676 7.279260 5.308707 5.294894 3.916477 4.861161 3.515163 6.908074 7.857174 6.858689 5.489772 4.632099 5.891225 6.925395 6.152014 6.832995 0.986048 0.000000 5.067324 7.542334 6.180449 7.282220 6.354195 3.501138 2.523733 7.411916 3.910429 7.673934 8.488136 6.312270 6.154501 5.080421 6.029023 4.825807 7.727139 8.650872 7.638150 6.058666 5.136702 6.563885 7.638867 6.768456 7.707041 0.965039 1.563547 0.000000 3.480442 5.744387 7.541278 6.299911 5.589235 4.107829 3.565900 6.572888 3.702808 5.466923 6.132108 7.221379 7.024332 2.870793 3.721857 3.317283 7.091070 8.025547 6.627105 6.728289 5.843704 6.737468 5.918518 5.076988 5.740461 2.817356 3.027135 3.458268 0.000000 3.566492 5.995161 6.912147 6.284090 5.482556 3.512975 2.816944 6.513447 3.306556 5.864963 6.602539 6.691264 6.493872 3.181942 4.116369 3.361264 6.978793 7.929183 6.623741 6.238026 5.316366 6.379257 6.144607 5.272356 6.050023 1.847194 2.163636 2.491400 0.978810 0.000000 3.038712 4.792774 7.058317 5.401858 4.731898 3.857941 3.492388 5.722846 3.397652 4.530030 5.191278 6.642212 6.469703 1.902694 2.757993 2.424751 6.367500 7.299413 5.905885 6.242198 5.425197 6.157393 5.221744 4.455221 4.944544 3.106081 3.127988 3.912833 0.974781 1.540531 0.000000 5.333956 5.782854 4.888681 5.370163 4.427533 4.046554 3.492590 5.878999 4.433829 6.105623 6.721202 4.824727 5.109513 3.701411 4.530358 3.088391 6.932242 7.861841 6.978740 5.792467 5.119550 6.096919 7.165122 6.562336 6.860341 2.740082 1.773598 3.275267 3.802736 3.269261 3.547585 0.000000 5.306582 5.602077 5.687706 5.460829 4.579748 4.517370 3.975071 6.052742 4.716528 5.802689 6.340455 5.515866 5.786279 3.316466 4.142289 2.887685 7.196006 8.133375 7.135337 6.387749 5.701238 6.574157 7.116393 6.521448 6.719989 3.098184 2.226155 3.682025 3.377104 3.064791 3.078389 0.965719 0.000000 4.797149 4.963409 4.182134 4.425068 3.470307 3.489379 3.150534 4.912884 3.874751 5.377636 6.029308 3.989111 4.247744 3.205858 3.944055 2.423032 5.994223 6.913020 6.085137 4.955438 4.345789 5.201288 6.391015 5.854050 6.088640 2.958518 2.126366 3.660414 3.948761 3.465573 3.498546 0.984270 1.545117 0.000000 4.044251 3.739635 3.297065 2.873607 1.899016 2.805903 3.011083 3.211052 3.130582 4.345662 5.087458 2.767809 2.837556 2.944831 3.371232 2.002274 4.264020 5.160968 4.459899 3.468025 3.031476 3.553436 5.057718 4.670252 4.815503 3.790907 3.303048 4.619636 4.603320 4.224468 3.942020 2.757361 3.168748 1.780773 0.000000 3.382643 4.031724 3.456622 3.302539 2.394926 1.824132 2.132302 3.385429 2.212867 4.534675 5.383010 3.006630 2.772611 2.993439 3.505906 2.210616 4.017541 4.948610 4.147900 2.929926 2.288102 3.098223 4.707172 4.192367 4.639311 3.254883 3.006205 4.093364 4.266995 3.801542 3.709209 3.031602 3.495654 2.175224 0.984168 0.000000 4.792380 4.227656 2.359676 2.982919 2.107881 3.207250 3.495984 3.238349 3.706444 4.967880 5.671709 1.816848 2.069782 3.897926 4.233427 2.950724 4.261580 5.073308 4.666251 3.141512 2.920968 3.350153 5.558853 5.263859 5.369741 4.383847 3.877081 5.113804 5.532819 5.079776 4.910061 3.263676 3.831007 2.328307 0.983407 1.547382 0.000000 2.791760 6.371337 8.739508 7.135600 6.638732 4.482683 4.292870 7.065529 3.707314 5.908432 6.645893 8.342256 7.835702 4.243494 4.717068 4.856919 6.917877 7.715845 6.230796 6.906128 6.057782 6.775864 5.157413 4.235131 5.345969 4.386209 5.036277 4.907230 2.758923 3.113255 3.073720 6.180370 5.949233 6.072707 6.068724 5.417891 6.927307 0.000000 2.861951 6.097978 8.324440 6.818593 6.242071 4.249957 3.916924 6.870103 3.571062 5.678192 6.398928 7.951615 7.545652 3.647915 4.257446 4.247751 6.963157 7.823640 6.342400 6.824677 5.943165 6.743895 5.371532 4.453705 5.417080 3.719691 4.274928 4.278326 1.783247 2.227343 2.203702 5.343030 5.050482 5.317238 5.525188 4.960636 6.423740 0.985598 0.000000 0.981300 3.467720 6.375951 4.083750 3.630711 2.898209 3.168529 4.066636 2.062884 3.256937 4.148968 5.778008 5.340453 1.848791 2.140497 2.257607 4.281071 5.168492 3.696678 4.671867 3.986285 4.345683 2.992250 2.173322 2.927940 3.998501 4.194964 4.908512 2.975744 3.160941 2.324093 4.665423 4.533267 4.129637 3.491612 3.010428 4.344280 3.051931 2.823443 0.000000 3.273209 6.504225 9.486526 7.474621 7.063239 5.312114 5.171740 7.434822 4.478536 5.910933 6.551625 9.030372 8.538942 4.509389 4.847481 5.255009 7.321774 8.079963 6.551074 7.613676 6.809397 7.389632 5.267879 4.430508 5.388920 5.224906 5.801282 5.763576 3.202489 3.768984 3.441413 6.803567 6.463631 6.695740 6.675661 6.100983 7.569117 0.965078 1.549191 3.454996 0.000000 0.981101 4.857264 7.368493 5.497792 5.074679 3.257399 3.431906 5.319909 2.312766 4.525313 5.375944 6.865469 6.295993 3.247596 3.569168 3.723435 5.086428 5.888393 4.408975 5.294124 4.534643 5.044807 3.477342 2.511750 3.739403 4.206277 4.719156 4.954060 3.114876 3.298178 2.906064 5.638256 5.537870 5.251093 4.772291 4.091064 5.568979 1.831948 2.067341 1.548763 2.345195 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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0.3554323 0.2839912 0.2223340 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= 1.20D-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= 482 482 482 482 482 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74178982087 -1070.74178982 1 1.067073512440e+03 -5.119205453964e+03 1.686588269207e+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. PT184.100S Tue Nov 5 10:23:45 2024 -19.13013 -19.12829 -19.12800 -19.12665 -19.12484 -19.12466 -19.12216 -19.12196 -19.12129 -19.11770 -19.11705 -19.11637 -19.11535 -19.11469 -1.03169 -1.02479 -1.02192 -1.01871 -1.01798 -1.01103 -1.01042 -1.00941 -1.00654 -1.00209 -0.99944 -0.99660 -0.99316 -0.99015 -0.54762 -0.54426 -0.54088 -0.53773 -0.53717 -0.53178 -0.53040 -0.52939 -0.52626 -0.52612 -0.52536 -0.52309 -0.51726 -0.51412 -0.44322 -0.43992 -0.43062 -0.41963 -0.41478 -0.40928 -0.40731 -0.40111 -0.39610 -0.39262 -0.38981 -0.38084 -0.37877 -0.36683 -0.33118 -0.32928 -0.32899 -0.32627 -0.32608 -0.32403 -0.32359 -0.32212 -0.32106 -0.32027 -0.31849 -0.31742 -0.31500 -0.31329 -0.00129 0.02725 0.03438 0.04336 0.05487 0.06423 0.07206 0.08236 0.08439 0.09502 0.10209 0.10659 0.11271 0.11668 0.12267 0.12411 0.12898 0.13668 0.14508 0.14631 0.15044 0.15606 0.15807 0.16463 0.16736 0.17180 0.17677 0.17876 0.18201 0.18832 0.19073 0.19311 0.19618 0.20358 0.20842 0.21335 0.22162 0.22334 0.22579 0.23059 0.23453 0.23848 0.24269 0.24648 0.24997 0.25233 0.25480 0.25551 0.26061 0.26417 0.26751 0.26926 0.27165 0.27665 0.27994 0.28271 0.28462 0.28787 0.28993 0.29563 0.29682 0.30414 0.30489 0.30796 0.31184 0.32941 0.34143 0.34728 0.36400 0.37239 0.38569 0.39621 0.42086 0.42683 0.43481 0.45409 0.45709 0.46635 0.46799 0.49151 0.50521 0.51042 0.52116 0.52692 0.53291 0.53623 0.54850 0.55604 0.55776 0.56056 0.56470 0.56751 0.57137 0.58158 0.58506 0.59050 0.59925 0.60317 0.61999 0.63456 0.63784 0.64720 0.65974 0.66125 0.66608 0.68008 0.68475 0.68845 0.70558 0.71999 0.72381 0.75192 0.93342 0.94250 0.95096 0.95180 0.96640 0.97496 0.98337 0.98747 0.99277 1.00072 1.00262 1.00988 1.01562 1.01906 1.02170 1.02834 1.03622 1.04313 1.05322 1.05745 1.06327 1.06421 1.07252 1.07634 1.08411 1.08743 1.09492 1.09652 1.10294 1.11279 1.11401 1.11708 1.13173 1.14010 1.14905 1.15151 1.16147 1.16590 1.18373 1.18526 1.19729 1.22109 1.23896 1.25235 1.26662 1.27559 1.28057 1.29458 1.29512 1.29824 1.29910 1.31239 1.31983 1.32993 1.33234 1.34649 1.35475 1.35610 1.36383 1.37152 1.38960 1.39375 1.40048 1.40869 1.42067 1.42809 1.43087 1.44686 1.45038 1.45954 1.46569 1.47340 1.48457 1.48568 1.49307 1.50774 1.52033 1.53209 1.53554 1.54215 1.55862 1.56447 1.57303 1.58293 1.59085 1.59956 1.60456 1.61483 1.62929 1.64033 1.64775 1.65609 1.67332 1.67803 1.68541 1.70549 1.71663 1.72140 1.73617 1.74911 1.77334 1.77422 1.78453 1.78777 1.79910 1.80282 1.81541 1.83500 1.84373 1.85051 1.86259 1.87765 2.02106 2.03152 2.03634 2.04411 2.05042 2.06242 2.16473 2.21486 2.22364 2.24302 2.24899 2.25747 2.28602 2.30775 2.31725 2.32549 2.33795 2.35353 2.35457 2.36768 2.38554 2.40575 2.41177 2.42938 2.45768 2.46925 2.49851 2.53317 2.54104 2.55850 2.57206 2.57532 2.58576 2.62248 2.68007 2.68210 2.69169 2.70295 2.70897 2.72815 2.73778 2.74062 2.74346 2.75389 2.77417 2.78755 2.79926 2.80211 2.81152 2.81703 2.83181 2.84048 2.85678 2.88906 2.90112 2.94278 3.06929 3.07292 3.08138 3.08286 3.08732 3.09052 3.09532 3.09950 3.10285 3.10750 3.10939 3.11447 3.11905 3.12989 3.13131 3.13571 3.13735 3.14367 3.15061 3.15825 3.16136 3.16579 3.17833 3.18411 3.18493 3.20203 3.21171 3.21763 3.29468 3.30244 3.31229 3.31372 3.31887 3.32711 3.33066 3.34786 3.35509 3.36365 3.37357 3.38518 3.39180 3.40166 3.66873 3.69008 3.69967 3.71079 3.71525 3.72751 3.73181 3.74185 3.74732 3.74903 3.75925 3.77603 3.80699 3.82492 3.90620 3.90750 3.91926 3.92569 3.92819 3.93523 3.94099 3.94530 3.94812 3.96169 3.96584 3.99581 4.01004 4.06070 5.00614 5.01798 5.02069 5.02287 5.02816 5.03708 5.04491 5.05019 5.05433 5.06629 5.08306 5.10493 5.14818 5.20979 5.36346 5.37836 5.39276 5.40159 5.41163 5.42864 5.45493 5.45930 5.45974 5.48003 5.49610 5.53229 5.55013 5.56563 5.65140 5.66206 5.66363 5.67208 5.67395 5.68044 5.68953 5.70388 5.71813 5.74653 5.76937 5.78337 5.78692 5.81332 49.87817 49.88437 49.89713 49.90949 49.90992 49.92264 49.92930 49.93657 49.94056 49.94752 49.96091 49.96785 49.96864 49.99156 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 -0.843942 0.401667 0.319476 -0.734021 0.366720 -0.806404 0.402930 0.382665 0.395350 -0.764323 0.351990 -0.740400 0.398570 -0.766118 0.407891 0.363809 -0.789106 0.347239 0.419482 -0.746881 0.367234 0.401130 -0.722192 0.371149 0.361652 -0.776324 0.421779 0.356916 -0.721544 0.376671 0.363006 -0.709428 0.308900 0.399293 -0.857736 0.407046 0.452806 -0.740953 0.401903 0.413410 0.316251 0.442439 -0.00000 1.6760 -0.1964 3.5837 3.9611 -104.7487 -89.9015 -105.9479 14.1943 -0.0537 -15.9819 -4.5494 10.2979 -5.7486 14.1943 -0.0537 -15.9819 -30.4189 31.0811 67.6144 36.4832 -27.5034 -24.9084 0.2587 -28.3963 3.6678 -8.4568 -3156.8820 -2166.3934 -1160.5719 364.8134 97.8447 -200.7922 -276.3487 -36.4735 -80.1244 -713.5211 -810.9307 -542.6792 -72.6732 -84.2462 141.4832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF139 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7417898 RMSD=1.442e-09 Dipole=-0.7534808,0.3902287,-1.307173 Quadrupole=11.5455213,-1.5041201,-10.0414012,12.117232,2.1064964,-5.2208346 PG=C01 [X(H28O14)] 0 -1.1679762416 0.8857458708 1.5482784699 0 -2.112267612 -2.236840744 -0.8684804919 0 4.1020359777 -2.0928600981 -1.0637885073 0 -0.4876081776 -2.8645588947 -0.9794952327 0 0.0438514526 -2.063527967 -1.1550236924 0 1.5363224185 0.8208852037 1.0195325732 0 1.7237393986 1.6625097667 0.5556139804 0 -0.3007685427 -3.0713126887 -0.0406212658 0 0.6000566795 0.8921262209 1.3101337856 0 -2.9356036145 -1.7206596214 -0.6834766795 0 -3.6408077051 -2.1390909088 -1.1920857019 0 3.20310466 -2.4254755677 -0.9520311522 0 2.9884343139 -2.2752882984 -0.0011952708 0 -1.5016772749 0.6016554178 -1.2455125055 0 -2.13948335 -0.1371392243 -1.1550977975 0 -0.6604447228 0.1753844235 -1.4768788885 0 -0.1006244208 -3.1087747953 1.7807936211 0 -0.1854808961 -3.9362181734 2.2700190446 0 -0.9102896992 -2.5800207775 1.98802002 0 2.3852076531 -1.8264302281 1.6140521644 0 2.1673299312 -0.8880338427 1.4617302724 0 1.5175403663 -2.2698095862 1.712737455 0 -2.3395987253 -1.5686977919 2.0852616242 0 -1.9653579447 -0.6631843318 2.0449678002 0 -2.7108757594 -1.6951835347 1.1905440455 0 1.737111376 3.0941717212 -0.5946543695 0 1.8150110289 2.6710729459 -1.4819023951 0 2.3720172527 3.8208032828 -0.5804908652 0 -1.0512904374 3.4086731956 -0.8464440989 0 -0.0790689658 3.4014021542 -0.7333034539 0 -1.2752096028 2.4792661105 -1.0368650059 0 1.6117969448 1.674882193 -2.9351594747 0 0.7492943139 1.9267300462 -3.2891008895 0 1.4533346207 0.8226845083 -2.4688593018 0 1.1951593422 -0.5720520381 -1.3921941874 0 1.3083145121 -0.1314666423 -0.519458717 0 1.9479634368 -1.2034301202 -1.4338630097 0 -1.9312637611 3.5624689516 1.7638525415 0 -1.6664833821 3.607020452 0.8155325201 0 -1.3288049171 0.8135084538 0.5829463944 0 -2.8913744826 3.6602538813 1.7625281146 0 -1.480670938 1.7868570448 1.7780178165 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:-1.168,.8857,1.5483;-2.1123,-2.2368,-.8685;4.102,-2.0929,-1.0638;-.4876,-2.8646,-.9795;.0439,-2.0635,-1.155;1.5363,.8209,1.0195;1.7237,1.6625,.5556;-.3008,-3.0713,-.0406;.6001,.8921,1.3101;-2.9356,-1.7207,-.6835;-3.6408,-2.1391,-1.1921;3.2031,-2.4255,-.952;2.9884,-2.2753,-.0012;-1.5017,.6017,-1.2455;-2.1395,-.1371,-1.1551;-.6604,.1754,-1.4769;-.1006,-3.1088,1.7808;-.1855,-3.9362,2.27;-.9103,-2.58,1.988;2.3852,-1.8264,1.6141;2.1673,-.888,1.4617;1.5175,-2.2698,1.7127;-2.3396,-1.5687,2.0853;-1.9654,-.6632,2.045;-2.7109,-1.6952,1.1905;1.7371,3.0942,-.5947;1.815,2.6711,-1.4819;2.372,3.8208,-.5805;-1.0513,3.4087,-.8464;-.0791,3.4014,-.7333;-1.2752,2.4793,-1.0369;1.6118,1.6749,-2.9352;.7493,1.9267,-3.2891;1.4533,.8227,-2.4689;1.1952,-.5721,-1.3922;1.3083,-.1315,-.5195;1.948,-1.2034,-1.4339;-1.9313,3.5625,1.7639;-1.6665,3.607,.8155;-1.3288,.8135,.5829;-2.8914,3.6603,1.7625;-1.4807,1.7869,1.778; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF139/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 CONF139 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 1294.8352745186 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) -0.0466172364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.059921 0.000000 6.593028 6.219039 0.000000 4.573546 1.745243 4.654832 0.000000 4.180261 2.181970 4.059316 0.977195 0.000000 2.756267 5.121181 4.406021 4.655632 3.908453 0.000000 3.154483 5.652250 4.730916 5.266970 4.430763 0.979121 0.000000 4.351432 2.159450 4.624817 0.979357 1.541521 4.432610 5.182972 0.000000 1.784011 4.679049 5.177790 4.531898 3.888735 0.982913 1.557387 4.283092 0.000000 3.859869 0.989218 7.057729 2.718237 3.035962 5.418285 5.889878 3.029832 4.827217 0.000000 4.772225 1.565474 7.744045 3.242555 3.685620 6.360455 6.803307 3.653870 5.782241 0.964925 0.000000 6.026781 5.319375 0.964987 3.716841 3.186392 4.147781 4.601428 3.677622 4.785366 6.184871 6.854107 0.000000 5.446903 5.174053 1.549998 3.658850 3.169658 3.568866 4.173217 3.384385 4.178091 5.988935 6.736737 0.986270 0.000000 2.827955 2.927804 6.220534 3.621290 3.082215 3.795778 3.843538 4.047794 3.321594 2.786607 3.477129 5.602198 5.475969 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4.534643 5.044807 3.477342 2.511750 3.739403 4.206277 4.719156 4.954060 3.114876 3.298178 2.906064 5.638256 5.537870 5.251093 4.772291 4.091064 5.568979 1.831948 2.067341 1.548763 2.345195 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:.8374,-1.6605,-1.0433;-1.7798,-1.6833,2.0603;-2.5025,3.9864,-.391;-2.6139,-.2237,1.5914;-1.8813,.3883,1.3827;.455,.9909,-1.6921;1.3139,1.4231,-1.5072;-2.9646,-.4807,.7138;.6214,.0297,-1.572;-1.1793,-2.4645,2.1481;-1.4234,-2.906,2.9706;-2.7147,3.1069,-.0552;-2.6593,2.5109,-.839;.9668,-.7626,1.6352;.3215,-1.4284,1.9531;.458,.0615,1.5653;-3.265,-1.098,-.9855;-4.1279,-1.4482,-1.2384;-2.657,-1.8757,-.9255;-2.3409,1.2986,-2.1053;-1.3692,1.2385,-2.0456;-2.6645,.4447,-1.7512;-1.4727,-3.1258,-.5943;-.6325,-2.706,-.8763;-1.4282,-3.0781,.3804;2.8652,2.0418,-.7433;2.5533,2.4674,.0897;3.4855,2.6585,-1.1509;3.6053,-.3264,.5914;3.4445,.4958,.0852;2.7499,-.5125,1.0202;1.7924,2.8455,1.6465;2.2086,2.2447,2.2777;.9187,2.4375,1.4492;-.5519,1.634,.8467;-.2483,1.3874,-.0564;-1.2738,2.281,.6813;3.5454,-2.2424,-1.3928;3.6736,-1.5882,-.6668;.9141,-1.3892,-.1034;3.7789,-3.0958,-1.0073;1.7368,-1.9749,-1.2776; 0.3554323 0.2839912 0.2223340 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= 1.20D-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= 482 482 482 482 482 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74178982087 -1070.74178982 1 1.067073512440e+03 -5.119205453964e+03 1.686588269207e+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. PT11577.200S Tue Nov 5 10:51:21 2024 -19.13013 -19.12829 -19.12800 -19.12665 -19.12484 -19.12466 -19.12216 -19.12196 -19.12129 -19.11770 -19.11705 -19.11637 -19.11535 -19.11469 -1.03169 -1.02479 -1.02192 -1.01871 -1.01798 -1.01103 -1.01042 -1.00941 -1.00654 -1.00209 -0.99944 -0.99660 -0.99316 -0.99015 -0.54762 -0.54426 -0.54088 -0.53773 -0.53717 -0.53178 -0.53040 -0.52939 -0.52626 -0.52612 -0.52536 -0.52309 -0.51726 -0.51412 -0.44322 -0.43992 -0.43062 -0.41963 -0.41478 -0.40928 -0.40731 -0.40111 -0.39610 -0.39262 -0.38981 -0.38084 -0.37877 -0.36683 -0.33118 -0.32928 -0.32899 -0.32627 -0.32608 -0.32403 -0.32359 -0.32212 -0.32106 -0.32027 -0.31849 -0.31742 -0.31500 -0.31329 -0.00129 0.02725 0.03438 0.04336 0.05487 0.06423 0.07206 0.08236 0.08439 0.09502 0.10209 0.10659 0.11271 0.11668 0.12267 0.12411 0.12898 0.13668 0.14508 0.14631 0.15044 0.15606 0.15807 0.16463 0.16736 0.17180 0.17677 0.17876 0.18201 0.18832 0.19073 0.19311 0.19618 0.20358 0.20842 0.21335 0.22162 0.22334 0.22579 0.23059 0.23453 0.23848 0.24269 0.24648 0.24997 0.25233 0.25480 0.25551 0.26061 0.26417 0.26751 0.26926 0.27165 0.27665 0.27994 0.28271 0.28462 0.28787 0.28993 0.29563 0.29682 0.30414 0.30489 0.30796 0.31184 0.32941 0.34143 0.34728 0.36400 0.37239 0.38569 0.39621 0.42086 0.42683 0.43481 0.45409 0.45709 0.46635 0.46799 0.49151 0.50521 0.51042 0.52116 0.52692 0.53291 0.53623 0.54850 0.55604 0.55776 0.56056 0.56470 0.56751 0.57137 0.58158 0.58506 0.59050 0.59925 0.60317 0.61999 0.63456 0.63784 0.64720 0.65974 0.66125 0.66608 0.68008 0.68475 0.68845 0.70558 0.71999 0.72381 0.75192 0.93342 0.94250 0.95096 0.95180 0.96640 0.97496 0.98337 0.98747 0.99277 1.00072 1.00262 1.00988 1.01562 1.01906 1.02170 1.02834 1.03622 1.04313 1.05322 1.05745 1.06327 1.06421 1.07252 1.07634 1.08411 1.08743 1.09492 1.09652 1.10294 1.11279 1.11401 1.11708 1.13173 1.14010 1.14905 1.15151 1.16147 1.16590 1.18373 1.18526 1.19729 1.22109 1.23896 1.25235 1.26662 1.27559 1.28057 1.29458 1.29512 1.29824 1.29910 1.31239 1.31983 1.32993 1.33234 1.34649 1.35475 1.35610 1.36383 1.37152 1.38960 1.39375 1.40048 1.40869 1.42067 1.42809 1.43087 1.44686 1.45038 1.45954 1.46569 1.47340 1.48457 1.48568 1.49307 1.50774 1.52033 1.53209 1.53554 1.54215 1.55862 1.56447 1.57303 1.58293 1.59085 1.59956 1.60456 1.61483 1.62929 1.64033 1.64775 1.65609 1.67332 1.67803 1.68541 1.70549 1.71663 1.72140 1.73617 1.74911 1.77334 1.77422 1.78453 1.78777 1.79910 1.80282 1.81541 1.83500 1.84373 1.85051 1.86259 1.87765 2.02106 2.03152 2.03634 2.04411 2.05042 2.06242 2.16473 2.21486 2.22364 2.24302 2.24899 2.25747 2.28602 2.30775 2.31725 2.32549 2.33795 2.35353 2.35457 2.36768 2.38554 2.40575 2.41177 2.42938 2.45768 2.46925 2.49851 2.53317 2.54104 2.55850 2.57206 2.57532 2.58576 2.62248 2.68007 2.68210 2.69169 2.70295 2.70897 2.72815 2.73778 2.74062 2.74346 2.75389 2.77417 2.78755 2.79926 2.80211 2.81152 2.81703 2.83181 2.84048 2.85678 2.88906 2.90112 2.94278 3.06929 3.07292 3.08138 3.08286 3.08732 3.09052 3.09532 3.09950 3.10285 3.10750 3.10939 3.11447 3.11905 3.12989 3.13131 3.13571 3.13735 3.14367 3.15061 3.15825 3.16136 3.16579 3.17833 3.18411 3.18493 3.20203 3.21171 3.21763 3.29468 3.30244 3.31229 3.31372 3.31887 3.32711 3.33066 3.34786 3.35509 3.36365 3.37357 3.38518 3.39180 3.40166 3.66873 3.69008 3.69967 3.71079 3.71525 3.72751 3.73181 3.74185 3.74732 3.74903 3.75925 3.77603 3.80699 3.82492 3.90620 3.90750 3.91926 3.92569 3.92819 3.93523 3.94099 3.94530 3.94812 3.96169 3.96584 3.99581 4.01004 4.06070 5.00614 5.01798 5.02069 5.02287 5.02816 5.03708 5.04491 5.05019 5.05433 5.06629 5.08306 5.10493 5.14818 5.20979 5.36346 5.37836 5.39276 5.40159 5.41163 5.42864 5.45493 5.45930 5.45974 5.48003 5.49610 5.53229 5.55013 5.56563 5.65140 5.66206 5.66363 5.67208 5.67395 5.68044 5.68953 5.70388 5.71813 5.74653 5.76937 5.78337 5.78692 5.81332 49.87817 49.88437 49.89713 49.90949 49.90992 49.92264 49.92930 49.93657 49.94056 49.94752 49.96091 49.96785 49.96864 49.99156 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 -0.843942 0.401667 0.319476 -0.734021 0.366720 -0.806404 0.402930 0.382665 0.395350 -0.764323 0.351990 -0.740400 0.398570 -0.766118 0.407891 0.363809 -0.789106 0.347239 0.419482 -0.746881 0.367234 0.401130 -0.722192 0.371149 0.361652 -0.776324 0.421779 0.356916 -0.721544 0.376671 0.363006 -0.709428 0.308900 0.399293 -0.857736 0.407046 0.452806 -0.740953 0.401903 0.413410 0.316251 0.442439 -0.00000 1.6760 -0.1964 3.5837 3.9611 -104.7487 -89.9015 -105.9479 14.1943 -0.0537 -15.9819 -4.5494 10.2979 -5.7486 14.1943 -0.0537 -15.9819 -30.4189 31.0811 67.6144 36.4832 -27.5034 -24.9084 0.2587 -28.3963 3.6678 -8.4568 -3156.8820 -2166.3934 -1160.5719 364.8134 97.8447 -200.7922 -276.3487 -36.4735 -80.1244 -713.5211 -810.9307 -542.6792 -72.6732 -84.2462 141.4832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF139water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7417898 RMSD=1.443e-09 Dipole=-0.7534808,0.3902287,-1.307173 Quadrupole=11.5455213,-1.5041201,-10.0414012,12.117232,2.1064964,-5.2208346 PG=C01 [X(H28O14)] 0 -1.1679762416 0.8857458708 1.5482784699 0 -2.112267612 -2.236840744 -0.8684804919 0 4.1020359777 -2.0928600981 -1.0637885073 0 -0.4876081776 -2.8645588947 -0.9794952327 0 0.0438514526 -2.063527967 -1.1550236924 0 1.5363224185 0.8208852037 1.0195325732 0 1.7237393986 1.6625097667 0.5556139804 0 -0.3007685427 -3.0713126887 -0.0406212658 0 0.6000566795 0.8921262209 1.3101337856 0 -2.9356036145 -1.7206596214 -0.6834766795 0 -3.6408077051 -2.1390909088 -1.1920857019 0 3.20310466 -2.4254755677 -0.9520311522 0 2.9884343139 -2.2752882984 -0.0011952708 0 -1.5016772749 0.6016554178 -1.2455125055 0 -2.13948335 -0.1371392243 -1.1550977975 0 -0.6604447228 0.1753844235 -1.4768788885 0 -0.1006244208 -3.1087747953 1.7807936211 0 -0.1854808961 -3.9362181734 2.2700190446 0 -0.9102896992 -2.5800207775 1.98802002 0 2.3852076531 -1.8264302281 1.6140521644 0 2.1673299312 -0.8880338427 1.4617302724 0 1.5175403663 -2.2698095862 1.712737455 0 -2.3395987253 -1.5686977919 2.0852616242 0 -1.9653579447 -0.6631843318 2.0449678002 0 -2.7108757594 -1.6951835347 1.1905440455 0 1.737111376 3.0941717212 -0.5946543695 0 1.8150110289 2.6710729459 -1.4819023951 0 2.3720172527 3.8208032828 -0.5804908652 0 -1.0512904374 3.4086731956 -0.8464440989 0 -0.0790689658 3.4014021542 -0.7333034539 0 -1.2752096028 2.4792661105 -1.0368650059 0 1.6117969448 1.674882193 -2.9351594747 0 0.7492943139 1.9267300462 -3.2891008895 0 1.4533346207 0.8226845083 -2.4688593018 0 1.1951593422 -0.5720520381 -1.3921941874 0 1.3083145121 -0.1314666423 -0.519458717 0 1.9479634368 -1.2034301202 -1.4338630097 0 -1.9312637611 3.5624689516 1.7638525415 0 -1.6664833821 3.607020452 0.8155325201 0 -1.3288049171 0.8135084538 0.5829463944 0 -2.8913744826 3.6602538813 1.7625281146 0 -1.480670938 1.7868570448 1.7780178165 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:-1.168,.8857,1.5483;-2.1123,-2.2368,-.8685;4.102,-2.0929,-1.0638;-.4876,-2.8646,-.9795;.0439,-2.0635,-1.155;1.5363,.8209,1.0195;1.7237,1.6625,.5556;-.3008,-3.0713,-.0406;.6001,.8921,1.3101;-2.9356,-1.7207,-.6835;-3.6408,-2.1391,-1.1921;3.2031,-2.4255,-.952;2.9884,-2.2753,-.0012;-1.5017,.6017,-1.2455;-2.1395,-.1371,-1.1551;-.6604,.1754,-1.4769;-.1006,-3.1088,1.7808;-.1855,-3.9362,2.27;-.9103,-2.58,1.988;2.3852,-1.8264,1.6141;2.1673,-.888,1.4617;1.5175,-2.2698,1.7127;-2.3396,-1.5687,2.0853;-1.9654,-.6632,2.045;-2.7109,-1.6952,1.1905;1.7371,3.0942,-.5947;1.815,2.6711,-1.4819;2.372,3.8208,-.5805;-1.0513,3.4087,-.8464;-.0791,3.4014,-.7333;-1.2752,2.4793,-1.0369;1.6118,1.6749,-2.9352;.7493,1.9267,-3.2891;1.4533,.8227,-2.4689;1.1952,-.5721,-1.3922;1.3083,-.1315,-.5195;1.948,-1.2034,-1.4339;-1.9313,3.5625,1.7639;-1.6665,3.607,.8155;-1.3288,.8135,.5829;-2.8914,3.6603,1.7625;-1.4807,1.7869,1.778; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF139/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 CONF139 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 1294.8352745186 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) -0.0466172364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.059921 0.000000 6.593028 6.219039 0.000000 4.573546 1.745243 4.654832 0.000000 4.180261 2.181970 4.059316 0.977195 0.000000 2.756267 5.121181 4.406021 4.655632 3.908453 0.000000 3.154483 5.652250 4.730916 5.266970 4.430763 0.979121 0.000000 4.351432 2.159450 4.624817 0.979357 1.541521 4.432610 5.182972 0.000000 1.784011 4.679049 5.177790 4.531898 3.888735 0.982913 1.557387 4.283092 0.000000 3.859869 0.989218 7.057729 2.718237 3.035962 5.418285 5.889878 3.029832 4.827217 0.000000 4.772225 1.565474 7.744045 3.242555 3.685620 6.360455 6.803307 3.653870 5.782241 0.964925 0.000000 6.026781 5.319375 0.964987 3.716841 3.186392 4.147781 4.601428 3.677622 4.785366 6.184871 6.854107 0.000000 5.446903 5.174053 1.549998 3.658850 3.169658 3.568866 4.173217 3.384385 4.178091 5.988935 6.736737 0.986270 0.000000 2.827955 2.927804 6.220534 3.621290 3.082215 3.795778 3.843538 4.047794 3.321594 2.786607 3.477129 5.602198 5.475969 0.000000 3.049322 2.119348 6.541387 3.193485 2.911688 4.377028 4.592359 3.637623 3.826465 1.834059 2.502629 5.815580 5.674391 0.980198 0.000000 3.148615 2.880411 5.291200 3.085210 2.369040 3.387407 3.467983 3.568367 3.141659 3.066075 3.784239 4.686891 4.636567 0.971035 1.545564 0.000000 4.141195 3.438841 5.175527 2.797962 3.119685 4.324505 5.253049 1.832761 4.088971 4.004572 4.723473 4.341642 3.662304 4.988865 4.648335 4.659563 0.000000 4.973685 4.055930 5.735420 3.434979 3.910304 5.211368 6.158739 2.469901 4.985114 4.603804 5.211057 4.913905 4.241561 5.889281 5.475633 5.583020 0.964989 0.000000 3.503043 3.118031 5.888486 3.010941 3.325037 4.300005 5.195090 2.174458 3.846619 3.460823 4.214644 5.058438 4.387469 4.574772 4.166267 4.433983 0.988980 1.563375 0.000000 4.470497 5.153512 3.192071 4.007152 3.633999 2.842945 3.705474 3.391481 3.266448 5.796625 6.654700 2.759093 1.781679 5.401906 5.567291 4.778819 2.802066 3.389681 3.401184 0.000000 3.778631 5.056097 3.401902 4.112776 3.569082 1.874597 2.742826 3.621502 2.376615 5.597777 6.507100 3.043485 2.176887 4.796869 5.095122 4.214569 3.190158 3.934524 3.551273 0.975326 0.000000 4.146876 4.454131 3.797371 3.409174 3.230846 3.167535 4.104216 2.650079 3.316882 5.086639 5.921456 3.156953 2.258567 5.110013 5.113373 4.571241 1.823993 2.446990 2.463000 0.979373 1.547429 0.000000 2.772245 3.036888 7.189292 3.808131 4.052794 4.676393 5.412138 3.306669 3.911272 2.836234 3.572044 6.378148 5.765458 4.062832 3.548145 4.306997 2.734510 3.206168 1.753612 4.755235 4.600489 3.938001 0.000000 1.811547 3.314537 6.965745 4.022085 4.029619 3.939003 4.608304 3.594388 3.088742 3.082862 3.932423 6.229019 5.596938 3.555570 3.247686 3.848298 3.086735 3.732474 2.188761 4.523964 4.179693 3.849961 0.980630 0.000000 3.028153 2.211630 7.187206 3.319552 3.636741 4.939488 5.598487 3.036135 4.203659 1.887619 2.595911 6.332387 5.851401 3.559776 2.873330 3.849472 3.026557 3.544732 2.158938 5.115335 4.951962 4.299114 0.976916 1.533251 0.000000 4.231884 6.581215 5.719987 6.372123 5.457381 2.795308 1.836560 6.517139 3.125718 6.710049 7.527681 5.722181 5.545187 4.138358 5.077741 3.878906 6.891776 7.831290 6.773138 5.432379 4.502418 5.843335 6.748620 5.898611 6.775651 0.000000 4.611681 6.315649 5.300977 6.016451 5.065600 3.123786 2.275303 6.287194 3.526504 6.518676 7.279260 5.308707 5.294894 3.916477 4.861161 3.515163 6.908074 7.857174 6.858689 5.489772 4.632099 5.891225 6.925395 6.152014 6.832995 0.986048 0.000000 5.067324 7.542334 6.180449 7.282220 6.354195 3.501138 2.523733 7.411916 3.910429 7.673934 8.488136 6.312270 6.154501 5.080421 6.029023 4.825807 7.727139 8.650872 7.638150 6.058666 5.136702 6.563885 7.638867 6.768456 7.707041 0.965039 1.563547 0.000000 3.480442 5.744387 7.541278 6.299911 5.589235 4.107829 3.565900 6.572888 3.702808 5.466923 6.132108 7.221379 7.024332 2.870793 3.721857 3.317283 7.091070 8.025547 6.627105 6.728289 5.843704 6.737468 5.918518 5.076988 5.740461 2.817356 3.027135 3.458268 0.000000 3.566492 5.995161 6.912147 6.284090 5.482556 3.512975 2.816944 6.513447 3.306556 5.864963 6.602539 6.691264 6.493872 3.181942 4.116369 3.361264 6.978793 7.929183 6.623741 6.238026 5.316366 6.379257 6.144607 5.272356 6.050023 1.847194 2.163636 2.491400 0.978810 0.000000 3.038712 4.792774 7.058317 5.401858 4.731898 3.857941 3.492388 5.722846 3.397652 4.530030 5.191278 6.642212 6.469703 1.902694 2.757993 2.424751 6.367500 7.299413 5.905885 6.242198 5.425197 6.157393 5.221744 4.455221 4.944544 3.106081 3.127988 3.912833 0.974781 1.540531 0.000000 5.333956 5.782854 4.888681 5.370163 4.427533 4.046554 3.492590 5.878999 4.433829 6.105623 6.721202 4.824727 5.109513 3.701411 4.530358 3.088391 6.932242 7.861841 6.978740 5.792467 5.119550 6.096919 7.165122 6.562336 6.860341 2.740082 1.773598 3.275267 3.802736 3.269261 3.547585 0.000000 5.306582 5.602077 5.687706 5.460829 4.579748 4.517370 3.975071 6.052742 4.716528 5.802689 6.340455 5.515866 5.786279 3.316466 4.142289 2.887685 7.196006 8.133375 7.135337 6.387749 5.701238 6.574157 7.116393 6.521448 6.719989 3.098184 2.226155 3.682025 3.377104 3.064791 3.078389 0.965719 0.000000 4.797149 4.963409 4.182134 4.425068 3.470307 3.489379 3.150534 4.912884 3.874751 5.377636 6.029308 3.989111 4.247744 3.205858 3.944055 2.423032 5.994223 6.913020 6.085137 4.955438 4.345789 5.201288 6.391015 5.854050 6.088640 2.958518 2.126366 3.660414 3.948761 3.465573 3.498546 0.984270 1.545117 0.000000 4.044251 3.739635 3.297065 2.873607 1.899016 2.805903 3.011083 3.211052 3.130582 4.345662 5.087458 2.767809 2.837556 2.944831 3.371232 2.002274 4.264020 5.160968 4.459899 3.468025 3.031476 3.553436 5.057718 4.670252 4.815503 3.790907 3.303048 4.619636 4.603320 4.224468 3.942020 2.757361 3.168748 1.780773 0.000000 3.382643 4.031724 3.456622 3.302539 2.394926 1.824132 2.132302 3.385429 2.212867 4.534675 5.383010 3.006630 2.772611 2.993439 3.505906 2.210616 4.017541 4.948610 4.147900 2.929926 2.288102 3.098223 4.707172 4.192367 4.639311 3.254883 3.006205 4.093364 4.266995 3.801542 3.709209 3.031602 3.495654 2.175224 0.984168 0.000000 4.792380 4.227656 2.359676 2.982919 2.107881 3.207250 3.495984 3.238349 3.706444 4.967880 5.671709 1.816848 2.069782 3.897926 4.233427 2.950724 4.261580 5.073308 4.666251 3.141512 2.920968 3.350153 5.558853 5.263859 5.369741 4.383847 3.877081 5.113804 5.532819 5.079776 4.910061 3.263676 3.831007 2.328307 0.983407 1.547382 0.000000 2.791760 6.371337 8.739508 7.135600 6.638732 4.482683 4.292870 7.065529 3.707314 5.908432 6.645893 8.342256 7.835702 4.243494 4.717068 4.856919 6.917877 7.715845 6.230796 6.906128 6.057782 6.775864 5.157413 4.235131 5.345969 4.386209 5.036277 4.907230 2.758923 3.113255 3.073720 6.180370 5.949233 6.072707 6.068724 5.417891 6.927307 0.000000 2.861951 6.097978 8.324440 6.818593 6.242071 4.249957 3.916924 6.870103 3.571062 5.678192 6.398928 7.951615 7.545652 3.647915 4.257446 4.247751 6.963157 7.823640 6.342400 6.824677 5.943165 6.743895 5.371532 4.453705 5.417080 3.719691 4.274928 4.278326 1.783247 2.227343 2.203702 5.343030 5.050482 5.317238 5.525188 4.960636 6.423740 0.985598 0.000000 0.981300 3.467720 6.375951 4.083750 3.630711 2.898209 3.168529 4.066636 2.062884 3.256937 4.148968 5.778008 5.340453 1.848791 2.140497 2.257607 4.281071 5.168492 3.696678 4.671867 3.986285 4.345683 2.992250 2.173322 2.927940 3.998501 4.194964 4.908512 2.975744 3.160941 2.324093 4.665423 4.533267 4.129637 3.491612 3.010428 4.344280 3.051931 2.823443 0.000000 3.273209 6.504225 9.486526 7.474621 7.063239 5.312114 5.171740 7.434822 4.478536 5.910933 6.551625 9.030372 8.538942 4.509389 4.847481 5.255009 7.321774 8.079963 6.551074 7.613676 6.809397 7.389632 5.267879 4.430508 5.388920 5.224906 5.801282 5.763576 3.202489 3.768984 3.441413 6.803567 6.463631 6.695740 6.675661 6.100983 7.569117 0.965078 1.549191 3.454996 0.000000 0.981101 4.857264 7.368493 5.497792 5.074679 3.257399 3.431906 5.319909 2.312766 4.525313 5.375944 6.865469 6.295993 3.247596 3.569168 3.723435 5.086428 5.888393 4.408975 5.294124 4.534643 5.044807 3.477342 2.511750 3.739403 4.206277 4.719156 4.954060 3.114876 3.298178 2.906064 5.638256 5.537870 5.251093 4.772291 4.091064 5.568979 1.831948 2.067341 1.548763 2.345195 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:.8374,-1.6605,-1.0433;-1.7798,-1.6833,2.0603;-2.5025,3.9864,-.391;-2.6139,-.2237,1.5914;-1.8813,.3883,1.3827;.455,.9909,-1.6921;1.3139,1.4231,-1.5072;-2.9646,-.4807,.7138;.6214,.0297,-1.572;-1.1793,-2.4645,2.1481;-1.4234,-2.906,2.9706;-2.7147,3.1069,-.0552;-2.6593,2.5109,-.839;.9668,-.7626,1.6352;.3215,-1.4284,1.9531;.458,.0615,1.5653;-3.265,-1.098,-.9855;-4.1279,-1.4482,-1.2384;-2.657,-1.8757,-.9255;-2.3409,1.2986,-2.1053;-1.3692,1.2385,-2.0456;-2.6645,.4447,-1.7512;-1.4727,-3.1258,-.5943;-.6325,-2.706,-.8763;-1.4282,-3.0781,.3804;2.8652,2.0418,-.7433;2.5533,2.4674,.0897;3.4855,2.6585,-1.1509;3.6053,-.3264,.5914;3.4445,.4958,.0852;2.7499,-.5125,1.0202;1.7924,2.8455,1.6465;2.2086,2.2447,2.2777;.9187,2.4375,1.4492;-.5519,1.634,.8467;-.2483,1.3874,-.0564;-1.2738,2.281,.6813;3.5454,-2.2424,-1.3928;3.6736,-1.5882,-.6668;.9141,-1.3892,-.1034;3.7789,-3.0958,-1.0073;1.7368,-1.9749,-1.2776; 0.3554323 0.2839912 0.2223340 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= 7.04D-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= 849 846 846 847 849 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75263030164 -1070.77967687040 -0.027046568759 -1070.77979150769 -0.000114637288 -1070.77981233051 -0.000020822818 -1070.77982319317 -0.000010862660 -1070.77982327991 -0.000000086746 -1070.77982330609 -0.000000026178 -1070.77982330644 -0.000000000345 -1070.77982330658 -0.000000000147 -1070.77982331 9 1.066974625015e+03 -5.119571829398e+03 1.687015498581e+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. PT3633.300S Tue Nov 5 10:58:57 2024 -19.12975 -19.12796 -19.12761 -19.12642 -19.12445 -19.12431 -19.12188 -19.12171 -19.12085 -19.11749 -19.11693 -19.11623 -19.11533 -19.11462 -1.03062 -1.02377 -1.02083 -1.01772 -1.01690 -1.00992 -1.00932 -1.00833 -1.00541 -1.00102 -0.99835 -0.99548 -0.99211 -0.98904 -0.54644 -0.54312 -0.53976 -0.53662 -0.53600 -0.53074 -0.52920 -0.52815 -0.52516 -0.52493 -0.52429 -0.52205 -0.51619 -0.51297 -0.44325 -0.43984 -0.43065 -0.41960 -0.41486 -0.40938 -0.40737 -0.40120 -0.39619 -0.39268 -0.38998 -0.38096 -0.37894 -0.36702 -0.33137 -0.32953 -0.32915 -0.32637 -0.32615 -0.32419 -0.32373 -0.32229 -0.32121 -0.32042 -0.31866 -0.31764 -0.31516 -0.31356 -0.00201 0.02600 0.03308 0.04192 0.05326 0.06246 0.07091 0.08112 0.08295 0.09377 0.10093 0.10558 0.11167 0.11541 0.12166 0.12264 0.12733 0.13523 0.14336 0.14435 0.14879 0.15454 0.15633 0.16215 0.16502 0.17012 0.17356 0.17650 0.17949 0.18536 0.18825 0.19087 0.19377 0.20020 0.20516 0.20946 0.21546 0.21977 0.22153 0.22709 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1.90253 1.91054 1.93582 1.96251 2.00236 2.01598 2.02919 2.07790 2.09278 2.10011 2.12378 2.13135 2.15464 2.15734 2.16695 2.18620 2.20158 2.21243 2.23410 2.25599 2.26117 2.27672 2.27937 2.30697 2.32045 2.32591 2.33897 2.35570 2.36184 2.37965 2.39820 2.40851 2.71031 2.71529 2.72290 2.73035 2.73595 2.74031 2.74459 2.76112 2.76370 2.77977 2.78545 2.81788 2.82878 2.83951 2.85407 2.85991 2.86200 2.88436 2.88919 2.90046 2.91255 2.94149 2.95976 3.01870 3.03189 3.04894 3.05635 3.09744 3.12973 3.13947 3.15270 3.16269 3.17032 3.17944 3.18874 3.19216 3.19839 3.20995 3.21538 3.23551 3.23907 3.25771 3.26334 3.26927 3.28093 3.29392 3.30128 3.30589 3.31406 3.32414 3.32974 3.33842 3.34160 3.34798 3.36343 3.36967 3.38248 3.38998 3.39591 3.40906 3.41028 3.42241 3.42751 3.43784 3.44041 3.44917 3.45199 3.46408 3.46716 3.47002 3.48227 3.48769 3.49374 3.49817 3.50399 3.51777 3.52333 3.52465 3.52682 3.53282 3.53928 3.55132 3.55584 3.55863 3.56618 3.57764 3.59524 3.60734 3.61117 3.62331 3.63006 3.64214 3.65217 3.65811 3.66486 3.68234 3.69387 3.76607 3.81093 3.81833 3.82144 3.82648 3.83240 3.85148 3.89865 3.93462 3.95699 3.95828 3.98128 3.98789 4.01690 4.02221 4.03209 4.03548 4.03892 4.05037 4.08485 4.09022 4.09755 4.11583 4.12830 4.13679 4.14445 4.14975 4.16120 4.17330 4.18177 4.19451 4.20013 4.20982 4.22248 4.23404 4.24214 4.25138 4.26324 4.27336 4.28462 4.30088 4.32513 4.33251 4.33985 4.34897 4.36008 4.36414 4.37050 4.37699 4.38340 4.39354 4.39987 4.40803 4.43034 4.45709 4.46970 4.48595 4.64142 4.64284 4.65008 4.65172 4.65373 4.65701 4.72811 4.74255 4.76497 4.76858 4.78163 4.79350 4.80928 4.82170 4.86387 4.86905 4.87912 4.88146 4.89000 4.89795 4.91356 4.91741 4.92658 4.96548 4.97617 4.98441 4.98792 5.01277 5.02830 5.02996 5.03093 5.03414 5.03961 5.04007 5.05068 5.05765 5.06672 5.07590 5.11748 5.15307 5.16590 5.17075 5.17816 5.18101 5.18936 5.20028 5.20565 5.22000 5.23103 5.23442 5.24023 5.25746 5.26448 5.26822 5.26993 5.27702 5.28134 5.29106 5.29470 5.30594 5.31154 5.31703 5.32712 5.33169 5.33423 5.34045 5.35398 5.35680 5.36368 5.36692 5.37182 5.37413 5.38178 5.38574 5.39218 5.39534 5.40533 5.41126 5.41846 5.42456 5.42744 5.43619 5.44474 5.45029 5.45317 5.46253 5.46617 5.47935 5.49423 5.49871 5.50609 5.53105 5.53827 5.53886 5.55830 5.56166 5.57456 5.57724 5.58355 5.58670 5.59007 5.59190 5.59524 5.59921 5.60355 5.61155 5.61476 5.61901 5.62148 5.63743 5.63895 5.64676 5.65498 5.66549 5.67595 5.67747 5.70043 5.72029 5.72393 5.73045 5.74122 5.75529 5.76292 5.76776 5.78232 5.81253 5.81762 5.84573 5.86495 5.87291 5.87956 5.90504 5.91451 5.91780 5.93402 5.94489 5.95365 5.97601 6.00820 6.02294 6.94573 6.95059 6.95823 6.96546 6.97044 6.97865 6.98192 6.99510 6.99865 7.00720 7.01078 7.01301 7.02668 7.03456 7.04027 7.04478 7.04695 7.05808 7.07907 7.08651 7.09451 7.10129 7.11382 7.12907 7.13474 7.14129 7.16143 7.19130 14.35127 14.35295 14.35774 14.36552 14.37100 14.38066 14.38191 14.38612 14.38681 14.38726 14.38977 14.39196 14.39442 14.40050 14.40238 14.40383 14.40527 14.40932 14.41031 14.41648 14.42059 14.42465 14.43356 14.44118 14.44843 14.45160 14.45810 14.46045 14.46926 14.47549 14.48224 14.48475 14.49459 14.50236 14.51239 14.52379 14.52817 14.53816 14.54675 14.54864 14.58613 14.59422 14.66616 14.66768 14.67825 14.68338 14.68552 14.69181 14.69287 14.70206 14.70800 14.71129 14.71818 14.73205 14.73464 14.77179 15.05960 15.05993 15.06108 15.06763 15.06772 15.07512 15.08081 15.08424 15.08707 15.08891 15.09401 15.12154 15.12562 15.13304 50.00973 50.01291 50.02374 50.03234 50.03813 50.04175 50.05165 50.05923 50.06219 50.06947 50.10005 50.10356 50.12973 50.15151 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 -0.907219 0.464607 0.285828 -0.826837 0.412075 -0.855637 0.406815 0.409968 0.422268 -0.755557 0.307805 -0.787295 0.484828 -0.747585 0.402660 0.333076 -0.785193 0.301607 0.477872 -0.829476 0.388030 0.436937 -0.794206 0.411644 0.368208 -0.752299 0.454739 0.314563 -0.784623 0.412938 0.369906 -0.768213 0.290725 0.470273 -0.907759 0.507854 0.454481 -0.790631 0.482682 0.498114 0.286856 0.435172 -0.00000 1.6173 -0.1711 3.4325 3.7982 -103.1297 -88.8543 -104.5069 13.8845 -0.3169 -15.3043 -4.2994 9.9760 -5.6766 13.8845 -0.3169 -15.3043 -30.4342 30.5989 65.1303 35.3817 -26.0217 -24.7531 0.6140 -28.2590 3.9140 -8.4451 -3123.9089 -2143.6144 -1151.6078 356.7675 93.8203 -191.2607 -264.5629 -37.9317 -79.6803 -709.2250 -796.8625 -535.1734 -67.8465 -83.2536 136.0168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF139 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7798233 RMSD=3.490e-09 Dipole=-0.7163734,0.3789057,-1.2555067 Quadrupole=11.0237912,-1.3027649,-9.7210263,11.8584528,1.8896522,-4.9548221 PG=C01 [X(H28O14)] 0 -1.1679762416 0.8857458708 1.5482784699 0 -2.112267612 -2.236840744 -0.8684804919 0 4.1020359777 -2.0928600981 -1.0637885073 0 -0.4876081776 -2.8645588947 -0.9794952327 0 0.0438514526 -2.063527967 -1.1550236924 0 1.5363224185 0.8208852037 1.0195325732 0 1.7237393986 1.6625097667 0.5556139804 0 -0.3007685427 -3.0713126887 -0.0406212658 0 0.6000566795 0.8921262209 1.3101337856 0 -2.9356036145 -1.7206596214 -0.6834766795 0 -3.6408077051 -2.1390909088 -1.1920857019 0 3.20310466 -2.4254755677 -0.9520311522 0 2.9884343139 -2.2752882984 -0.0011952708 0 -1.5016772749 0.6016554178 -1.2455125055 0 -2.13948335 -0.1371392243 -1.1550977975 0 -0.6604447228 0.1753844235 -1.4768788885 0 -0.1006244208 -3.1087747953 1.7807936211 0 -0.1854808961 -3.9362181734 2.2700190446 0 -0.9102896992 -2.5800207775 1.98802002 0 2.3852076531 -1.8264302281 1.6140521644 0 2.1673299312 -0.8880338427 1.4617302724 0 1.5175403663 -2.2698095862 1.712737455 0 -2.3395987253 -1.5686977919 2.0852616242 0 -1.9653579447 -0.6631843318 2.0449678002 0 -2.7108757594 -1.6951835347 1.1905440455 0 1.737111376 3.0941717212 -0.5946543695 0 1.8150110289 2.6710729459 -1.4819023951 0 2.3720172527 3.8208032828 -0.5804908652 0 -1.0512904374 3.4086731956 -0.8464440989 0 -0.0790689658 3.4014021542 -0.7333034539 0 -1.2752096028 2.4792661105 -1.0368650059 0 1.6117969448 1.674882193 -2.9351594747 0 0.7492943139 1.9267300462 -3.2891008895 0 1.4533346207 0.8226845083 -2.4688593018 0 1.1951593422 -0.5720520381 -1.3921941874 0 1.3083145121 -0.1314666423 -0.519458717 0 1.9479634368 -1.2034301202 -1.4338630097 0 -1.9312637611 3.5624689516 1.7638525415 0 -1.6664833821 3.607020452 0.8155325201 0 -1.3288049171 0.8135084538 0.5829463944 0 -2.8913744826 3.6602538813 1.7625281146 0 -1.480670938 1.7868570448 1.7780178165