Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF102 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:-1.8749,-.0713,.5178;-.0476,-3.3602,-2.6044;2.5934,.2007,1.0359;.1662,1.3345,-.4715;-.5924,.8165,-.0943;.3059,-.1211,3.9237;.0601,-.8436,3.3109;.3325,2.0571,.164;-.3524,.5755,3.7278;-.0717,-2.5488,-2.0867;.5093,-1.9106,-2.5708;2.474,-.1185,.123;1.6699,.3544,-.1728;-.5003,-1.9335,2.0223;.2099,-2.2403,1.3944;-.9929,-2.7202,2.2758;1.3738,-2.6077,.2953;1.8341,-1.7388,.2345;.8707,-2.6691,-.5406;.7123,2.9681,1.6986;1.3982,2.3759,2.0797;1.062,3.8625,1.7628;-1.4773,1.8679,3.0516;-.7703,2.372,2.6062;-1.8783,1.3575,2.3384;-2.6043,.6321,-3.6498;-1.7035,.9856,-3.4977;-3.1887,1.2951,-3.2689;2.362,1.0302,2.683;3.0573,1.249,3.3113;1.6536,.5646,3.2011;-2.5838,-1.3828,-1.7461;-1.7301,-1.8319,-1.8995;-2.6188,-.6847,-2.4326;-.0485,1.4515,-3.1013;.0068,1.5293,-2.1152;.2839,2.283,-3.4542;1.5556,-.7689,-3.276;2.1988,-.6315,-2.5721;-1.4327,-.761,1.0541;1.0248,.0558,-3.2823;-2.1984,-.5406,-.2883; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520741/Gau-2803099.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520741/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF102/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 CONF102 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 20 21 23 23 26 26 26 27 29 29 32 32 32 35 35 35 38 38 5 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 33 38 13 18 15 16 40 17 18 19 21 22 24 29 24 25 27 28 34 35 30 31 33 34 42 36 37 41 39 41 1.6756 0.9792 0.9873 0.9628 0.9745 1.8586 0.993 0.9765 1.8195 1.6629 0.9787 0.9783 1.6759 1.7783 1.8247 1.842 0.9896 1.8146 1.8165 1.7017 0.9786 1.7457 0.9964 0.9622 1.7838 1.6424 0.9852 0.9775 0.9831 0.9624 1.8377 1.7617 0.9758 0.9643 0.9796 0.9623 1.7933 1.7644 0.9623 0.9935 0.9767 0.9797 1.7272 0.9907 0.9625 1.7699 0.9634 0.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 40 12 5 5 5 8 8 13 7 7 9 4 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 8 21 21 22 9 9 24 27 27 28 3 3 3 21 21 30 33 33 34 27 27 27 36 36 37 11 11 39 1 1 1 3 4 4 4 4 4 4 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 40 42 42 29 8 13 36 13 36 36 9 31 31 20 11 19 33 19 33 33 13 18 18 15 16 40 16 40 40 18 19 19 21 22 24 22 24 24 24 25 25 28 34 34 21 30 31 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 103.153 101.7922 105.0876 163.9739 105.5973 106.7381 111.3073 98.6907 124.9491 107.7309 103.3738 103.5363 99.4039 162.2136 105.4107 112.9143 114.2596 98.9014 109.381 114.3611 103.0398 106.8081 99.5933 114.8792 118.1348 98.9269 106.2145 103.4699 114.3811 100.0885 102.8006 104.0707 99.8152 126.5654 94.9007 106.2861 100.14 124.1687 95.0186 98.862 103.717 104.3791 99.6132 103.432 96.0584 126.1645 109.9896 116.4345 98.423 106.3298 104.4025 99.3042 104.5885 107.2624 118.0098 109.73 106.1296 97.4619 115.744 101.7364 103.5357 104.2484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 6 6 10 4 14 12 10 20 20 26 6 10 26 4 1 35 1 1 6 6 10 4 14 12 10 20 20 26 6 10 26 4 1 35 1 5 7 9 11 13 15 18 19 21 24 27 31 33 34 36 40 41 42 5 7 9 11 13 15 18 19 21 24 27 31 33 34 36 40 41 42 4 14 23 38 12 17 17 17 29 23 35 29 32 32 35 14 38 32 4 14 23 38 12 17 17 17 29 23 35 29 32 32 35 14 38 32 2 3 2 3 2 4 1 1 1 1 1 2 4 3 2 2 3 17 2 3 2 3 2 4 1 1 1 1 1 2 4 3 2 2 3 17 -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 -2 179.1716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8973 171.3052 175.1901 186.4271 174.6723 173.6702 174.8241 167.1147 172.0223 174.776 176.4482 174.8281 176.9404 168.7772 180.0752 175.4805 174.7036 179.5076 189.3565 185.4746 179.9478 185.6272 179.9483 179.4408 185.3524 181.2467 170.4513 175.4649 172.7026 181.304 179.7655 182.3736 175.085 173.5141 183.3116 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 40 40 40 42 42 42 5 5 5 42 42 42 5 5 40 40 29 29 12 12 12 5 13 36 5 5 8 8 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 31 31 7 7 7 9 9 9 4 4 4 2 2 11 11 33 33 2 2 11 11 19 19 2 2 19 19 33 33 3 3 13 13 7 7 16 16 40 40 8 8 21 21 22 22 8 8 8 22 22 22 24 24 24 27 27 28 28 28 28 28 34 34 34 27 27 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 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 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 4 4 4 4 4 4 14 14 14 14 14 14 32 32 32 32 12 12 29 29 29 8 8 8 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 29 29 29 29 29 29 20 20 20 17 17 17 17 17 17 32 32 32 32 32 32 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 13 36 8 13 36 7 15 16 7 15 16 33 34 33 34 13 18 21 30 31 20 20 20 3 18 3 18 3 18 27 37 41 27 37 41 27 37 41 15 16 40 15 16 40 24 25 24 25 3 21 30 3 21 30 21 22 24 15 18 15 18 15 18 34 42 34 42 34 42 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 9 25 9 25 9 25 3 30 31 3 30 31 3 30 31 33 42 33 42 36 37 41 36 37 41 11 39 11 39 11 39 -91.4869 13.0745 130.0782 159.831 -95.6076 21.396 70.4988 -47.3263 -162.7216 176.174 58.3489 -57.0464 59.2282 -47.7135 -46.6624 -153.6041 6.9901 -97.408 -29.4297 -158.6343 71.8357 57.9763 -52.2148 -171.0764 -82.2897 26.5702 25.9232 134.7831 156.8465 -94.2936 15.8005 146.4169 -95.1715 -115.4547 15.1616 133.5732 130.0975 -99.2862 19.1254 125.1603 -105.1079 17.4117 23.7893 153.5211 -83.9593 -105.8816 -1.7135 -1.2086 102.9595 3.9888 101.69 -138.1722 -101.4326 -3.7313 116.4065 38.0292 156.8887 -63.1663 -122.872 134.6065 126.181 23.6594 11.4118 -91.1098 -97.7216 155.5374 20.7778 -85.9632 129.4614 22.7204 -118.1941 134.3816 -1.7436 -109.1679 116.8696 9.4453 46.8846 151.6818 -59.1906 45.6066 -38.9018 -145.3658 -173.4183 80.1176 65.9563 -40.5077 94.9826 -3.7696 -5.2567 -104.0089 -122.3373 138.9105 17.6718 154.6824 -92.8588 -116.0608 20.9497 133.4086 112.944 -110.0455 2.4134 -47.6228 55.4643 -154.7443 -51.6572 57.8127 -62.4181 161.4082 -47.8464 -168.0773 55.749 -40.5325 -144.9415 69.7504 -34.6586 -178.6706 76.9205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1289.4208840794 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= 1.54D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 40 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00094 0.00207 0.00308 0.00333 0.00362 0.00380 0.00407 0.00453 0.00489 0.00561 0.00603 0.00615 0.00762 0.00790 0.00871 0.00961 0.01038 0.01135 0.01177 0.01394 0.01644 0.01857 0.02017 0.02153 0.02270 0.02578 0.02639 0.02856 0.03196 0.03307 0.03337 0.03470 0.03607 0.03632 0.04003 0.04039 0.04110 0.04229 0.04280 0.04349 0.04519 0.04559 0.04714 0.04813 0.04914 0.04978 0.05076 0.05152 0.05234 0.05362 0.05406 0.05516 0.05649 0.05755 0.05837 0.05928 0.06013 0.06042 0.06134 0.06177 0.06226 0.06259 0.06384 0.06488 0.06589 0.06668 0.06697 0.06821 0.06923 0.06966 0.07070 0.07151 0.07248 0.07390 0.07515 0.07669 0.07734 0.07806 0.07946 0.08061 0.08317 0.08417 0.08634 0.09082 0.09377 0.09913 0.10109 0.10497 0.11068 0.12189 0.13869 0.41004 0.41165 0.42597 0.43607 0.45401 0.46429 0.46735 0.47602 0.48068 0.48685 0.48861 0.49140 0.49406 0.49774 0.50023 0.50327 0.50483 0.51025 0.51367 0.52744 0.54002 0.54806 0.54942 0.54966 0.55003 0.55031 0.55307 0.58025 -1.75254692e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 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1.61216 1.92104 1.92799 1.79848 1.86246 1.83703 1.98874 2.13038 1.56943 1.86019 1.79923 2.08481 1.75405 1.82390 1.81229 1.76884 2.17723 1.39458 1.86416 1.85635 2.31146 1.63054 1.67026 1.82757 1.83364 1.73408 1.89986 1.69244 2.20246 1.85367 2.09593 1.69386 1.85286 1.82844 1.80332 1.87917 1.78052 2.01337 2.04363 1.85049 1.66451 2.03565 1.78367 1.79033 1.81972 3.07943 3.09056 2.98631 2.97868 3.22174 3.00503 3.07219 3.02034 2.83889 3.02828 3.03774 3.09575 3.08534 3.08959 2.94712 3.14667 3.04768 3.04987 3.13921 3.27655 3.21747 3.14968 3.18334 3.11657 3.11945 3.33798 3.14932 2.92740 3.03811 2.99628 3.17472 3.16277 3.15495 3.05469 3.00470 3.18816 -1.54063 0.24382 2.05140 2.85966 -1.63907 0.16851 1.14006 -0.85416 -2.91942 2.91115 0.91694 -1.14833 1.16535 -0.74905 -0.75919 -2.67360 0.24512 -1.68489 -0.66584 -3.03363 1.07002 1.11395 -0.72198 -2.55476 -1.51411 0.42052 0.37316 2.30779 2.63912 -1.70944 0.46728 2.62259 -1.58480 -2.14236 0.01294 2.08875 2.31512 -1.81276 0.26305 2.06778 -1.89566 0.26960 0.24285 2.56259 -1.55532 -2.03380 -0.20385 -0.13407 1.69588 0.24287 1.94857 -2.18247 -1.62847 0.07724 2.22938 0.50954 2.60178 -1.32023 -2.13119 2.36566 2.26253 0.47619 0.32742 -1.45891 -1.57119 2.75872 0.53930 -1.41398 2.28270 0.32942 -2.33324 2.08382 -0.24186 -2.10798 1.69031 -0.17580 0.95459 2.82316 -0.94096 0.92761 -0.59675 -2.45540 -3.03577 1.38876 1.03492 -0.82374 1.75296 0.09597 0.01937 -1.63762 -2.27116 2.35503 0.35377 2.81985 -1.50457 -1.95540 0.51068 2.46944 1.75343 -2.06368 -0.10491 -0.85276 1.04236 -2.75936 -0.86424 1.01795 -0.98971 2.78297 -0.92641 -2.93408 0.83861 -0.39933 -2.21944 1.43015 -0.38997 -2.92848 1.53459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001793 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.264111e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 20 21 23 23 26 26 26 27 29 29 32 32 32 35 35 35 38 38 5 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 33 38 13 18 15 16 40 17 18 19 21 22 24 29 24 25 27 28 34 35 30 31 33 34 42 36 37 41 39 41 1.7697 0.9808 0.9867 0.9653 0.9778 1.8674 0.9853 0.9793 1.7847 1.7191 0.9804 0.9801 1.7369 1.7975 1.8133 1.8658 0.988 1.8527 1.8231 1.7574 0.9841 1.7881 0.9918 0.9649 1.8084 1.7099 0.9845 0.9781 0.9826 0.9647 1.8711 1.8112 0.976 0.9736 0.9826 0.9651 1.8182 1.787 0.9651 0.9906 0.9798 0.981 1.767 0.9874 0.9655 1.8206 0.9705 0.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 40 12 5 5 5 8 8 13 7 7 9 4 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 8 21 21 22 9 9 24 27 27 28 3 3 3 21 21 30 33 33 34 27 27 27 36 36 37 11 11 39 1 1 1 3 4 4 4 4 4 4 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 40 42 42 29 8 13 36 13 36 36 9 31 31 20 11 19 33 19 33 33 13 18 18 15 16 40 16 40 40 18 19 19 21 22 24 22 24 24 24 25 25 28 34 34 21 30 31 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 108.7789 96.0151 105.2352 161.0011 106.2498 102.1797 118.8541 97.9138 127.9148 96.7559 103.7763 107.0001 101.3049 166.066 105.9159 118.7606 116.1832 92.3659 110.0644 110.4793 103.0381 106.7087 105.2759 113.9596 122.0727 89.9009 106.5761 103.0947 119.445 100.4926 104.4921 103.8377 101.357 124.8098 79.9079 106.8079 106.3517 132.3824 93.4315 95.6864 104.713 105.0593 99.3547 108.849 96.9676 126.1818 106.214 120.0986 97.0445 106.1629 104.7621 103.3198 107.6611 102.0148 115.3721 117.0742 106.0267 95.3665 116.6381 102.207 102.5819 104.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 1 6 6 10 4 14 12 10 20 20 26 6 10 26 4 1 35 1 1 6 6 10 4 14 12 10 20 20 26 6 10 26 4 1 35 5 7 9 11 13 15 18 19 21 24 27 31 33 34 36 40 41 42 5 7 9 11 13 15 18 19 21 24 27 31 33 34 36 40 41 4 14 23 38 12 17 17 17 29 23 35 29 32 32 35 14 38 32 4 14 23 38 12 17 17 17 29 23 35 29 32 32 35 14 38 2 3 2 3 2 4 1 1 1 1 1 2 4 3 2 2 3 17 2 3 2 3 2 4 1 1 1 1 1 2 4 3 2 2 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 -2 176.4398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0736 171.0653 170.6634 184.5742 172.183 176.0207 173.0348 162.6573 173.5047 174.0515 177.3749 176.7707 177.0311 168.8508 180.2933 174.6405 174.7517 179.8864 187.706 184.3836 180.4538 182.4179 178.5656 178.7391 191.2461 180.4298 167.7391 174.0729 171.6853 181.8926 181.2219 180.7582 175.0368 172.1709 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 40 40 40 42 42 42 5 5 5 42 42 42 5 5 40 40 29 29 12 12 12 5 13 36 5 5 8 8 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 31 31 7 7 7 9 9 9 4 4 4 2 2 11 11 33 33 2 2 11 11 19 19 2 2 19 19 33 33 3 3 13 13 7 7 16 16 40 40 8 8 21 21 22 22 8 8 8 22 22 22 24 24 24 27 27 28 28 28 28 28 34 34 34 27 27 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 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 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 4 4 4 4 4 4 14 14 14 14 14 14 32 32 32 32 12 12 29 29 29 8 8 8 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 29 29 29 29 29 29 20 20 20 17 17 17 17 17 17 32 32 32 32 32 32 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 8 13 36 8 13 36 7 15 16 7 15 16 33 34 33 34 13 18 21 30 31 20 20 20 3 18 3 18 3 18 27 37 41 27 37 41 27 37 41 15 16 40 15 16 40 24 25 24 25 3 21 30 3 21 30 21 22 24 15 18 15 18 15 18 34 42 34 42 34 42 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 9 25 9 25 9 25 3 30 31 3 30 31 3 30 31 33 42 33 42 36 37 41 36 37 41 11 39 11 39 11 -88.2906 13.9543 117.522 163.8324 -93.9227 9.645 65.3465 -48.9235 -167.2487 166.8074 52.5373 -65.7878 66.7892 -42.897 -43.4807 -153.1669 14.058 -96.544 -38.149 -173.8182 61.3023 63.8441 -41.3676 -146.3676 -86.7399 24.1023 21.3981 132.2403 151.2188 -97.939 26.7678 150.2732 -90.7881 -122.7395 0.7659 119.7046 132.6592 -103.8354 15.1033 118.5041 -108.5729 15.4739 13.9175 146.8405 -89.1127 -116.5164 -11.6681 -7.6766 97.1718 13.9017 111.6302 -125.0494 -93.3277 4.4007 127.7211 29.171 149.0962 -75.6571 -122.1174 135.5438 129.6282 27.2895 18.7583 -83.5804 -90.0203 158.076 30.8901 -81.0136 130.7777 18.874 -133.6664 119.4027 -13.8431 -120.774 96.8745 -10.0563 54.6906 161.7393 -53.9154 53.1333 -34.191 -140.6816 -173.9586 79.5508 59.2803 -47.2103 100.4481 5.519 1.1084 -93.8207 -130.0483 135.0226 20.278 161.5642 -86.203 -112.1122 29.1739 141.4067 100.4773 -118.2365 -6.0037 -48.8681 59.7107 -158.108 -49.5291 58.3243 -56.7136 159.4436 -53.0743 -168.1122 48.0451 -22.8805 -127.1828 81.9388 -22.3636 -167.7876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0448721270 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:-1.8749,-.0713,.5178;-.0476,-3.3602,-2.6044;2.5934,.2007,1.0359;.1662,1.3345,-.4715;-.5924,.8165,-.0943;.3059,-.1211,3.9237;.0601,-.8436,3.3109;.3324,2.0571,.164;-.3524,.5755,3.7278;-.0717,-2.5488,-2.0866;.5093,-1.9106,-2.5708;2.474,-.1185,.123;1.6699,.3544,-.1728;-.5003,-1.9335,2.0223;.21,-2.2404,1.3944;-.993,-2.7202,2.2758;1.3738,-2.6077,.2953;1.8341,-1.7388,.2345;.8706,-2.6691,-.5406;.7123,2.9681,1.6986;1.3982,2.3759,2.0797;1.062,3.8625,1.7628;-1.4773,1.8679,3.0516;-.7703,2.372,2.6062;-1.8783,1.3575,2.3384;-2.6043,.6321,-3.6498;-1.7035,.9856,-3.4977;-3.1887,1.2951,-3.2689;2.362,1.0302,2.683;3.0573,1.249,3.3113;1.6536,.5646,3.2011;-2.5838,-1.3828,-1.7461;-1.7301,-1.8319,-1.8995;-2.6188,-.6847,-2.4326;-.0485,1.4515,-3.1013;.0068,1.5293,-2.1152;.2839,2.283,-3.4542;1.5556,-.7689,-3.276;2.1988,-.6315,-2.5721;-1.4327,-.761,1.0541;1.0248,.0558,-3.2823;-2.1984,-.5406,-.2883; 0.000000 4.889246 0.000000 4.506507 5.736500 0.000000 2.668515 5.160920 3.073923 0.000000 1.675620 4.903300 3.435966 0.992983 0.000000 4.044557 7.296074 3.698049 4.632039 4.222579 0.000000 3.484562 6.429297 3.561439 4.365959 3.844077 0.978714 0.000000 3.086665 6.095520 3.052605 0.976519 1.568771 4.345218 4.288515 0.000000 3.611132 7.461894 4.008065 4.298691 3.837170 0.978327 1.535562 3.919802 0.000000 4.021618 0.962799 4.940991 4.212533 3.945389 6.493105 5.662038 5.142282 6.606679 0.000000 4.313594 1.553244 4.670099 3.880114 3.844962 6.739563 5.994531 4.822101 6.826084 0.989559 0.000000 4.367020 4.930080 0.974494 2.791079 3.213056 4.375593 4.063893 3.053001 4.632993 4.155635 3.785241 0.000000 3.636427 4.760315 1.528954 1.819516 2.310267 4.343725 4.020302 2.191159 4.399231 3.889016 3.496772 0.978627 0.000000 2.760631 4.862819 3.885786 4.164492 3.471461 2.747722 1.778333 4.480168 3.037424 4.176826 4.702798 3.968392 3.842253 0.000000 3.133688 4.160633 3.430517 4.032700 3.493441 3.301153 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0.3937465 0.2498603 0.2367084 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 489 489 490 490 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= 1.71D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 5.46142590e-01 -1.43505441e+00 2.56102868e+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 -0.001715444 0.002305509 0.001540389 -0.000360482 -0.002418416 -0.001196412 0.000173063 0.001352590 0.002714979 0.001041740 -0.000729481 -0.000679647 -0.000240619 0.000783114 0.000211967 0.000660571 -0.000060312 0.002685410 -0.000911471 -0.002178478 -0.001792413 0.000116010 0.000907341 0.001484688 -0.001490302 0.001478147 0.000002931 -0.001085075 0.000284720 0.001711222 0.000173166 0.000178547 -0.000468193 0.002271012 -0.001678909 -0.001799269 -0.002380257 0.001800032 -0.001242124 0.000119497 0.001694068 0.000971393 -0.000273855 -0.000581414 0.000135237 -0.001537758 -0.002253254 0.001019542 0.002097820 -0.001630550 0.000715343 0.000890067 0.000908829 -0.000021113 -0.001299546 -0.000535747 -0.002418507 -0.002166311 -0.000221192 -0.000649614 0.001841627 -0.000998110 0.000666650 0.000579905 0.002528087 0.000116740 -0.000629583 0.000367744 0.002853087 0.002431749 0.001943891 -0.001584249 -0.002095744 -0.002758819 -0.003397410 -0.001605868 -0.001935090 -0.001350368 0.003389108 0.000941447 0.000406157 -0.002511186 0.002003889 0.000531113 0.000141503 0.000023930 -0.002326493 0.002100250 0.000460035 0.001737111 0.000249803 -0.000398651 0.000375959 -0.002480177 -0.000860495 0.000717442 0.002851555 -0.001781810 -0.000398947 -0.000570034 0.001187040 -0.001609694 -0.000938183 -0.001523575 -0.001705328 0.000515685 -0.000144048 0.001492373 0.000840594 0.002343611 -0.001473973 0.000364783 -0.001592778 -0.001554383 0.002663042 0.000300198 0.002005012 0.000470698 -0.001598068 0.001718835 -0.001646354 0.002391315 -0.000371540 -0.000044998 -0.000304883 0.000226097 0.003397410 0.001508293 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74552577755 -1070.74552664553 -0.000000867979 -1070.74552663911 0.000000006415 -1070.74552665912 -0.000000020009 -1070.74552665932 -0.000000000197 -1070.74552665937 -0.000000000057 -1070.74552666 6 1.067085093441e+03 -5.117687761296e+03 1.686403675468e+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) PT45955.200S Tue Nov 5 07:58:53 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.891886 0.333468 0.394491 -0.831514 0.442971 -0.766693 0.391697 0.418509 0.374247 -0.763783 0.440843 -0.760060 0.356426 -0.803296 0.445365 0.341288 -0.800945 0.409972 0.387428 -0.754883 0.399730 0.358754 -0.695562 0.377534 0.335297 -0.729182 0.412413 0.308873 -0.788840 0.347039 0.432738 -0.795660 0.376351 0.413811 -0.752320 0.419236 0.336329 -0.713527 0.316920 0.411012 0.403631 0.461778 -0.00000 -19.13176 -19.13100 -19.12850 -19.12820 -19.12689 -19.12272 -19.12145 -19.12026 -19.11731 -19.11548 -19.11443 -19.11353 -19.11296 -19.11061 -1.03080 -1.02559 -1.02233 -1.01857 -1.01494 -1.01312 -1.01005 -1.00867 -1.00397 -1.00280 -0.99722 -0.99275 -0.99028 -0.98727 -0.55087 -0.54465 -0.54004 -0.53725 -0.53590 -0.53389 -0.53326 -0.53067 -0.52848 -0.52308 -0.52201 -0.52050 -0.51684 -0.51647 -0.44823 -0.43415 -0.42938 -0.42614 -0.41936 -0.40511 -0.40351 -0.40046 -0.39652 -0.38888 -0.38151 -0.38141 -0.37875 -0.36558 -0.33296 -0.33044 -0.32781 -0.32712 -0.32494 -0.32346 -0.32205 -0.32146 -0.31954 -0.31871 -0.31798 -0.31482 -0.31308 -0.31124 -0.00057 0.02566 0.03569 0.04500 0.05852 0.06204 0.07598 0.07807 0.08724 0.09418 0.10860 0.10927 0.11177 0.11523 0.11940 0.12228 0.13497 0.13628 0.13752 0.14068 0.14769 0.15377 0.16076 0.16292 0.16659 0.17551 0.17663 0.18149 0.18560 0.19150 0.19224 0.19596 0.20104 0.20993 0.21349 0.21593 0.21848 0.22363 0.22541 0.23066 0.23455 0.23752 0.23960 0.24771 0.25145 0.25587 0.25664 0.26084 0.26704 0.26986 0.27129 0.27154 0.27415 0.27792 0.28332 0.28522 0.28823 0.29045 0.29305 0.29731 0.30124 0.30297 0.30522 0.31344 0.31940 0.32347 0.33293 0.34767 0.35411 0.36267 0.38589 0.41325 0.42234 0.43078 0.43786 0.45610 0.46225 0.46908 0.47669 0.48162 0.49080 0.50307 0.51100 0.52130 0.52610 0.52913 0.53461 0.54484 0.55205 0.55612 0.56806 0.57732 0.58303 0.58851 0.59433 0.61100 0.61843 0.62164 0.62516 0.63240 0.63451 0.64188 0.65148 0.65662 0.66526 0.66945 0.67553 0.68620 0.69128 0.70022 0.70825 0.73775 0.94158 0.94631 0.96541 0.96737 0.97184 0.97570 0.98240 0.98766 0.99788 1.01120 1.01550 1.02427 1.03014 1.03519 1.03976 1.04690 1.04926 1.05353 1.06197 1.06510 1.07009 1.07069 1.07898 1.08159 1.08624 1.09031 1.09191 1.09812 1.10360 1.11265 1.11754 1.11946 1.12351 1.13206 1.13828 1.14034 1.14593 1.14989 1.15960 1.17775 1.18183 1.20659 1.23681 1.25603 1.26271 1.27639 1.28111 1.28866 1.29208 1.29775 1.31061 1.31504 1.32029 1.32948 1.33636 1.33781 1.35151 1.36388 1.36685 1.37054 1.38493 1.39077 1.39894 1.40324 1.41040 1.41701 1.42915 1.44073 1.44960 1.45396 1.46193 1.46590 1.48179 1.48508 1.49555 1.49786 1.50923 1.52277 1.53597 1.53881 1.55716 1.56626 1.57260 1.58460 1.59383 1.60212 1.61728 1.62231 1.63618 1.64254 1.65600 1.66404 1.67630 1.68541 1.69346 1.70543 1.71170 1.73186 1.73544 1.75315 1.76001 1.76738 1.76987 1.77909 1.79201 1.79989 1.80465 1.81157 1.83432 1.84038 1.86909 1.87904 2.02347 2.03709 2.04397 2.04937 2.05304 2.06038 2.15825 2.17715 2.23693 2.25916 2.26497 2.27658 2.27841 2.30979 2.32411 2.32931 2.35608 2.36556 2.37862 2.38717 2.39934 2.41365 2.41502 2.43118 2.43759 2.45918 2.47946 2.49220 2.52963 2.56435 2.57777 2.58121 2.59367 2.60785 2.67362 2.67952 2.69195 2.69801 2.71388 2.71818 2.72746 2.74387 2.75514 2.76225 2.77346 2.77782 2.78542 2.79230 2.80707 2.83172 2.83825 2.85197 2.87617 2.88559 2.90541 2.93050 3.06821 3.07315 3.07551 3.08162 3.08861 3.09087 3.09387 3.10026 3.10228 3.10690 3.12131 3.12320 3.12808 3.13077 3.13219 3.13975 3.14077 3.14788 3.15906 3.16152 3.16655 3.17112 3.17785 3.18546 3.18869 3.19813 3.20404 3.21796 3.29833 3.30074 3.30771 3.31342 3.31860 3.32994 3.33652 3.34055 3.34642 3.35407 3.35752 3.36378 3.38715 3.41162 3.68670 3.69489 3.70394 3.71134 3.71289 3.72679 3.72896 3.74271 3.74937 3.75205 3.76236 3.77895 3.78680 3.82052 3.90027 3.90816 3.91449 3.91972 3.92484 3.93260 3.93757 3.94592 3.94792 3.95559 3.96075 3.98598 4.00281 4.03961 5.00850 5.01617 5.02362 5.02959 5.03486 5.03883 5.04490 5.04978 5.05554 5.06737 5.07781 5.08258 5.08875 5.13374 5.36330 5.37891 5.39048 5.43138 5.43989 5.44336 5.46140 5.46271 5.47121 5.48571 5.48740 5.51353 5.52859 5.59529 5.65897 5.66134 5.66634 5.67009 5.67670 5.67971 5.68411 5.71451 5.72923 5.74695 5.75730 5.76622 5.78531 5.81466 49.87992 49.89798 49.90828 49.91512 49.92005 49.92347 49.92977 49.93566 49.93718 49.95519 49.95768 49.96607 49.96902 49.99111 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 -0.851058 0.340555 0.440368 -0.793251 0.394451 -0.765477 0.393896 0.414406 0.369038 -0.755531 0.417805 -0.836359 0.374925 -0.786893 0.420751 0.350552 -0.750535 0.392445 0.360764 -0.763397 0.392960 0.369989 -0.728954 0.375912 0.364916 -0.725688 0.404087 0.310711 -0.767564 0.352036 0.415727 -0.796373 0.387713 0.405965 -0.740383 0.414874 0.335454 -0.734464 0.359071 0.396278 0.386727 0.453549 -0.00000 5.67449875e-01 -1.74931099e+00 2.36242314e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4423 -4.4463 6.0047 7.6096 -107.1086 -77.5415 -107.7248 -1.1304 15.6940 -22.8292 -9.6503 19.9168 -10.2665 -1.1304 15.6940 -22.8292 46.1790 -71.8526 29.3004 -39.3681 8.0799 113.2436 43.2401 -11.5110 2.3923 -21.8843 -3725.2278 -1475.5363 -1572.4098 -228.1655 298.3075 -5.2354 -229.2905 92.5814 -143.5611 -641.1087 -847.8411 -409.4395 -105.5343 68.1086 129.1547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7455267 3.954E-9 1.393E-5 -9.7710369,21.7230752,-11.9520383,10.5224662,9.1851665,-6.2638421 C01 [X(H28O14)] 1.7888966 2.3546853 -0.467373 0.000010859 -0.000014105 -0.000020222 0.000006861 0.000008255 0.000002678 0.000014641 -0.000012106 0.000006445 0.000005981 0.000003266 -0.000000312 0.000001705 -0.000009811 -0.000000239 -0.000006087 -0.000014030 0.000013849 0.000000769 -0.000006642 0.000008710 0.000000805 -0.000004537 0.000002881 -0.000022291 0.000015506 -0.000020102 0.000031546 0.000002358 -0.000013537 -0.000030398 -0.000027856 0.000018577 -0.000012187 0.000004302 0.000028807 -0.000013365 0.000007948 -0.000008081 0.000007722 -0.000042706 -0.000011750 0.000002400 0.000014917 -0.000002196 -0.000013229 0.000013532 -0.000002272 -0.000006301 0.000009530 -0.000000323 -0.000001565 -0.000007179 0.000008966 0.000004287 0.000007156 -0.000004870 -0.000012758 -0.000007482 0.000048898 -0.000006252 0.000010002 0.000007427 0.000001121 -0.000008651 -0.000012733 0.000003472 -0.000000248 0.000020300 -0.000014760 -0.000012361 -0.000007460 -0.000006901 -0.000008322 -0.000019018 0.000019371 0.000010651 0.000009391 0.000001780 0.000006922 -0.000015744 0.000012801 -0.000002302 -0.000015705 0.000001163 0.000000022 -0.000010583 -0.000014219 -0.000005595 0.000014432 -0.000023124 0.000002545 0.000006563 0.000015475 0.000014946 -0.000008216 0.000004654 0.000004764 -0.000017223 0.000001727 -0.000014822 -0.000011698 0.000009880 -0.000005211 0.000002794 0.000003334 0.000003858 0.000005094 0.000011147 0.000002501 0.000010738 0.000018857 0.000009971 -0.000035755 0.000009699 0.000017899 0.000033860 -0.000024645 0.000011363 -0.000025442 0.000008674 0.000022289 0.000004716 -0.000002654 -0.000000536 0.000008353 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:-1.9357,-.1876,.7316;-.0867,-3.3621,-2.7965;2.5224,.2481,.8505;-.0323,1.4595,-.3853;-.722,.8989,.0398;.3174,-.0688,3.772;.0644,-.8571,3.247;.2005,2.1504,.2685;-.3551,.6007,3.5267;-.0869,-2.6229,-2.1758;.5651,-1.9709,-2.5307;2.2527,-.0604,-.0373;1.4313,.4531,-.2107;-.5031,-2.1352,2.1176;.1763,-2.4144,1.4512;-.9303,-2.942,2.4299;1.3559,-2.6675,.2395;1.7176,-1.7565,.1483;.8398,-2.7976,-.5811;.7711,3.0851,1.7138;1.4943,2.5079,2.0442;1.1219,3.9832,1.6853;-1.5379,1.8207,2.7563;-.8215,2.3739,2.3911;-1.8051,1.2437,2.0191;-2.5825,.7148,-3.5884;-1.6698,1.0532,-3.4539;-3.1606,1.4226,-3.2782;2.4616,1.0566,2.5327;3.2005,1.1516,3.1462;1.7433,.5954,3.0355;-2.5314,-1.3426,-1.6925;-1.6941,-1.8099,-1.8937;-2.5844,-.6259,-2.3602;.0327,1.4461,-3.079;.0036,1.5729,-2.1003;.3557,2.2785,-3.4462;1.7642,-.737,-2.8882;2.1712,-.5886,-2.0198;-1.4767,-.9043,1.219;1.2127,.0604,-3.0362;-2.2123,-.5923,-.1248; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF102 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:-1.9357,-.1876,.7316;-.0867,-3.3621,-2.7965;2.5224,.2481,.8505;-.0323,1.4595,-.3853;-.722,.8989,.0398;.3174,-.0688,3.772;.0644,-.8571,3.247;.2005,2.1504,.2685;-.3551,.6007,3.5267;-.0869,-2.6229,-2.1758;.5651,-1.9709,-2.5307;2.2527,-.0604,-.0373;1.4313,.4531,-.2107;-.5031,-2.1352,2.1176;.1763,-2.4144,1.4512;-.9303,-2.942,2.4299;1.3559,-2.6675,.2395;1.7176,-1.7565,.1483;.8398,-2.7976,-.5811;.7711,3.0851,1.7138;1.4943,2.5079,2.0442;1.1219,3.9832,1.6853;-1.5379,1.8207,2.7563;-.8215,2.3739,2.3911;-1.8051,1.2437,2.0191;-2.5825,.7148,-3.5884;-1.6698,1.0532,-3.4539;-3.1606,1.4226,-3.2782;2.4616,1.0566,2.5327;3.2005,1.1516,3.1462;1.7433,.5954,3.0355;-2.5314,-1.3426,-1.6925;-1.6941,-1.8099,-1.8937;-2.5844,-.6259,-2.3602;.0327,1.4461,-3.079;.0036,1.5729,-2.1003;.3557,2.2785,-3.4462;1.7642,-.737,-2.8882;2.1712,-.5886,-2.0198;-1.4767,-.9043,1.219;1.2127,.0604,-3.0362;-2.2123,-.5923,-.1248; Optimization 14H2O CONF102 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/CONF102/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 3 3 4 4 4 4 6 6 6 7 8 9 10 10 10 11 12 12 14 14 14 15 17 17 20 20 20 21 23 23 26 26 26 27 29 29 32 32 32 35 35 35 38 38 5 40 42 10 12 29 5 8 13 36 7 9 31 14 20 23 11 19 33 38 13 18 15 16 40 17 18 19 21 22 24 29 24 25 27 28 34 35 30 31 33 34 42 36 37 41 39 41 1.7697 0.9808 0.9867 0.9653 0.9778 1.8674 0.9853 0.9793 1.7847 1.7191 0.9804 0.9801 1.7369 1.7975 1.8133 1.8658 0.988 1.8527 1.8231 1.7574 0.9841 1.7881 0.9918 0.9649 1.8084 1.7099 0.9845 0.9781 0.9826 0.9647 1.8711 1.8112 0.976 0.9736 0.9826 0.9651 1.8182 1.787 0.9651 0.9906 0.9798 0.981 1.767 0.9874 0.9655 1.8206 0.9705 0.9807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 40 12 5 5 5 8 8 13 7 7 9 4 2 2 2 11 11 19 3 3 13 7 7 7 15 15 16 15 15 18 8 8 8 21 21 22 9 9 24 27 27 28 3 3 3 21 21 30 33 33 34 27 27 27 36 36 37 11 11 39 1 1 1 3 4 4 4 4 4 4 6 6 6 8 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 40 42 42 29 8 13 36 13 36 36 9 31 31 20 11 19 33 19 33 33 13 18 18 15 16 40 16 40 40 18 19 19 21 22 24 22 24 24 24 25 25 28 34 34 21 30 31 30 31 31 34 42 42 36 37 41 37 41 41 39 41 41 108.7789 96.0151 105.2352 161.0011 106.2498 102.1797 118.8541 97.9138 127.9148 96.7559 103.7763 107.0001 101.3049 166.066 105.9159 118.7606 116.1832 92.3659 110.0644 110.4793 103.0381 106.7087 105.2759 113.9596 122.0727 89.9009 106.5761 103.0947 119.445 100.4926 104.4921 103.8377 101.357 124.8098 79.9079 106.8079 106.3517 132.3824 93.4315 95.6864 104.713 105.0593 99.3547 108.849 96.9676 126.1818 106.214 120.0986 97.0445 106.1629 104.7621 103.3198 107.6611 102.0148 115.3721 117.0742 106.0267 95.3665 116.6381 102.207 102.5819 104.2682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 1 6 6 10 4 14 12 10 20 20 26 6 10 26 4 1 35 1 1 6 6 10 4 14 12 10 20 20 26 6 10 26 4 1 35 1 5 7 9 11 13 15 18 19 21 24 27 31 33 34 36 40 41 42 5 7 9 11 13 15 18 19 21 24 27 31 33 34 36 40 41 42 4 14 23 38 12 17 17 17 29 23 35 29 32 32 35 14 38 32 4 14 23 38 12 17 17 17 29 23 35 29 32 32 35 14 38 32 2 3 2 3 2 4 1 1 1 1 1 2 4 3 2 2 3 17 2 3 2 3 2 4 1 1 1 1 1 2 4 3 2 2 3 17 -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 -2 176.4398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0736 171.0653 170.6634 184.5742 172.183 176.0207 173.0348 162.6573 173.5047 174.0515 177.3749 176.7707 177.0311 168.8508 180.2933 174.6405 174.7517 179.8864 187.706 184.3836 180.4538 182.4179 178.5656 178.7391 191.2461 180.4298 167.7391 174.0729 171.6853 181.8926 181.2219 180.7582 175.0368 172.1709 182.6522 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 40 40 40 42 42 42 5 5 5 42 42 42 5 5 40 40 29 29 12 12 12 5 13 36 5 5 8 8 36 36 5 5 5 8 8 8 13 13 13 9 9 9 31 31 31 7 7 31 31 7 7 7 9 9 9 4 4 4 2 2 11 11 33 33 2 2 11 11 19 19 2 2 19 19 33 33 3 3 13 13 7 7 16 16 40 40 8 8 21 21 22 22 8 8 8 22 22 22 24 24 24 27 27 28 28 28 28 28 34 34 34 27 27 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 4 4 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 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 4 4 4 4 4 4 14 14 14 14 14 14 32 32 32 32 12 12 29 29 29 8 8 8 12 12 12 12 12 12 35 35 35 35 35 35 35 35 35 14 14 14 14 14 14 23 23 23 23 29 29 29 29 29 29 20 20 20 17 17 17 17 17 17 32 32 32 32 32 32 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 8 13 36 8 13 36 7 15 16 7 15 16 33 34 33 34 13 18 21 30 31 20 20 20 3 18 3 18 3 18 27 37 41 27 37 41 27 37 41 15 16 40 15 16 40 24 25 24 25 3 21 30 3 21 30 21 22 24 15 18 15 18 15 18 34 42 34 42 34 42 39 41 39 41 39 41 15 19 15 19 18 19 18 19 18 19 9 25 9 25 9 25 3 30 31 3 30 31 3 30 31 33 42 33 42 36 37 41 36 37 41 11 39 11 39 11 39 -88.2906 13.9543 117.522 163.8324 -93.9227 9.645 65.3465 -48.9235 -167.2487 166.8074 52.5373 -65.7878 66.7892 -42.897 -43.4807 -153.1669 14.058 -96.544 -38.149 -173.8182 61.3023 63.8441 -41.3676 -146.3676 -86.7399 24.1023 21.3981 132.2403 151.2188 -97.939 26.7678 150.2732 -90.7881 -122.7395 0.7659 119.7046 132.6592 -103.8354 15.1033 118.5041 -108.5729 15.4739 13.9175 146.8405 -89.1127 -116.5164 -11.6681 -7.6766 97.1718 13.9017 111.6302 -125.0494 -93.3277 4.4007 127.7211 29.171 149.0962 -75.6571 -122.1174 135.5438 129.6282 27.2895 18.7583 -83.5804 -90.0203 158.076 30.8901 -81.0136 130.7777 18.874 -133.6664 119.4027 -13.8431 -120.774 96.8745 -10.0563 54.6906 161.7393 -53.9154 53.1333 -34.191 -140.6816 -173.9586 79.5508 59.2803 -47.2103 100.4481 5.519 1.1084 -93.8207 -130.0483 135.0226 20.278 161.5642 -86.203 -112.1122 29.1739 141.4067 100.4773 -118.2365 -6.0037 -48.8681 59.7107 -158.108 -49.5291 58.3243 -56.7136 159.4436 -53.0743 -168.1122 48.0451 -22.8805 -127.1828 81.9388 -22.3636 -167.7876 87.9101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00038 0.00053 0.00070 0.00075 0.00099 0.00124 0.00149 0.00155 0.00172 0.00196 0.00205 0.00239 0.00243 0.00280 0.00318 0.00325 0.00352 0.00365 0.00402 0.00418 0.00453 0.00486 0.00515 0.00520 0.00538 0.00563 0.00610 0.00626 0.00670 0.00691 0.00705 0.00737 0.00787 0.00795 0.00853 0.00865 0.00882 0.00901 0.00949 0.00978 0.00997 0.01035 0.01044 0.01077 0.01096 0.01137 0.01159 0.01164 0.01190 0.01206 0.01228 0.01258 0.01275 0.01324 0.01344 0.01362 0.01375 0.01435 0.01461 0.01477 0.01529 0.01534 0.01567 0.01633 0.01647 0.01747 0.01775 0.01790 0.01833 0.01888 0.01987 0.02123 0.02199 0.02489 0.02612 0.03484 0.03736 0.04151 0.04261 0.04362 0.04429 0.04506 0.04729 0.04830 0.05143 0.05342 0.05493 0.05896 0.06418 0.06516 0.07132 0.35659 0.36785 0.37122 0.37910 0.40002 0.41505 0.42377 0.42921 0.43299 0.43862 0.43988 0.44350 0.44968 0.45495 0.45557 0.45899 0.46704 0.47169 0.47221 0.47511 0.48215 0.49564 0.52626 0.52666 0.52693 0.52699 0.52794 0.52845 Angle between quadratic step and forces= 72.48 degrees. 1 2 3 0.00167608 0.00000861 0.00000000 0.00001127 0.00000574 0.00000574 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.34431 1.85346 1.86464 1.82406 1.84786 3.52888 1.86187 1.85053 3.37266 3.24865 1.85265 1.85212 3.28217 3.39675 3.42660 3.52578 1.86714 3.50103 3.44507 3.32094 1.85963 3.37907 1.87420 1.82347 3.41741 3.23130 1.86038 1.84834 1.85675 1.82300 3.53583 3.42272 1.84442 1.83983 1.85685 1.82378 3.43584 3.37699 1.82376 1.87204 1.85153 1.85383 3.33921 1.86588 1.82453 3.44038 1.83398 1.85330 1.89855 1.67578 1.83670 2.81000 1.85441 1.78337 2.07440 1.70892 2.23253 1.68871 1.81124 1.86750 1.76810 2.89840 1.84858 2.07276 2.02778 1.61209 1.92099 1.92823 1.79835 1.86242 1.83741 1.98897 2.13057 1.56907 1.86010 1.79934 2.08471 1.75393 1.82373 1.81231 1.76901 2.17834 1.39466 1.86415 1.85619 2.31051 1.63069 1.67004 1.82759 1.83363 1.73407 1.89977 1.69240 2.20229 1.85378 2.09612 1.69375 1.85289 1.82844 1.80327 1.87904 1.78049 2.01362 2.04333 1.85052 1.66446 2.03572 1.78385 1.79039 1.81982 3.07946 3.09052 2.98565 2.97864 3.22143 3.00516 3.07214 3.02003 2.83891 3.02823 3.03777 3.09578 3.08523 3.08977 2.94700 3.14671 3.04805 3.04999 3.13961 3.27609 3.21810 3.14951 3.18379 3.11656 3.11959 3.33787 3.14909 2.92760 3.03815 2.99647 3.17462 3.16292 3.15483 3.05497 3.00495 3.18788 -1.54096 0.24355 2.05115 2.85941 -1.63926 0.16834 1.14051 -0.85388 -2.91904 2.91134 0.91695 -1.14821 1.16569 -0.74869 -0.75888 -2.67327 0.24536 -1.68501 -0.66583 -3.03370 1.06993 1.11429 -0.72200 -2.55460 -1.51390 0.42066 0.37347 2.30803 2.63927 -1.70936 0.46719 2.62276 -1.58455 -2.14221 0.01337 2.08924 2.31534 -1.81227 0.26360 2.06829 -1.89495 0.27007 0.24291 2.56285 -1.55531 -2.03360 -0.20365 -0.13398 1.69597 0.24263 1.94831 -2.18252 -1.62888 0.07681 2.22915 0.50913 2.60222 -1.32047 -2.13135 2.36569 2.26244 0.47629 0.32739 -1.45875 -1.57115 2.75895 0.53913 -1.41395 2.28250 0.32941 -2.33292 2.08397 -0.24161 -2.10790 1.69078 -0.17552 0.95453 2.82288 -0.94100 0.92735 -0.59675 -2.45536 -3.03615 1.38842 1.03464 -0.82397 1.75315 0.09632 0.01934 -1.63748 -2.26977 2.35659 0.35392 2.81983 -1.50453 -1.95673 0.50918 2.46801 1.75366 -2.06362 -0.10479 -0.85291 1.04215 -2.75950 -0.86445 1.01795 -0.98984 2.78282 -0.92632 -2.93411 0.83854 -0.39934 -2.21976 1.43010 -0.39032 -2.92845 1.53432 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 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0.00010 0.00216 0.00011 -0.00064 0.00001 -0.00003 0.00075 -0.00039 0.00001 0.00002 -0.00002 0.00001 0.00149 0.00012 -0.00016 0.00003 -0.00001 -0.00002 -0.00006 -0.00030 0.00000 0.00005 -0.00002 -0.00002 -0.00001 0.00005 -0.00001 -0.00041 0.00006 0.00003 -0.00061 0.00078 0.00014 -0.00180 0.00006 0.00046 -0.00121 0.00043 0.00004 0.00119 -0.00004 0.00032 0.00019 0.00206 0.00003 -0.00012 -0.00018 0.00094 -0.00104 0.00042 0.00007 0.00062 -0.00014 -0.00028 -0.00004 0.00089 0.00018 -0.00037 -0.00044 -0.00013 0.00054 -0.00006 -0.00210 -0.00807 -0.00147 -0.00027 0.00192 0.00784 0.00021 0.00042 0.00004 0.00007 0.00043 0.00103 0.00153 0.00061 -0.00068 -0.00058 -0.00128 -0.00018 0.00001 -0.00003 0.00066 0.00137 0.00047 -0.00101 -0.00007 -0.00025 -0.00019 -0.00061 0.00041 -0.00012 0.00046 0.00008 0.00107 -0.00009 -0.00030 -0.00001 -0.00024 0.00033 0.00002 -0.00003 -0.00007 0.00041 -0.00043 -0.00062 0.00009 0.00047 -0.00028 -0.00004 -0.00018 0.00116 -0.00089 -0.00007 -0.00041 -0.00002 -0.00064 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0.00191 0.00314 0.00175 0.00060 0.00183 -0.00195 -0.00137 -0.00074 -0.00016 -0.00110 -0.00052 -0.00087 -0.00006 -0.00003 -0.00001 -0.00005 0.00057 0.00005 0.00010 -0.00147 -0.00041 -0.00004 0.00009 -0.00020 0.00087 0.00011 -0.00139 -0.00020 -0.00069 0.00010 0.00216 0.00011 -0.00064 0.00001 -0.00003 0.00075 -0.00039 0.00001 0.00002 -0.00001 0.00001 0.00149 0.00012 -0.00016 0.00003 -0.00001 -0.00002 -0.00006 -0.00030 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00005 -0.00001 -0.00041 0.00006 0.00003 -0.00061 0.00078 0.00014 -0.00181 0.00006 0.00046 -0.00121 0.00043 0.00003 0.00119 -0.00003 0.00031 0.00019 0.00206 0.00003 -0.00012 -0.00018 0.00094 -0.00104 0.00042 0.00007 0.00062 -0.00014 -0.00028 -0.00004 0.00089 0.00018 -0.00037 -0.00044 -0.00013 0.00054 -0.00006 -0.00210 -0.00805 -0.00146 -0.00033 0.00190 0.00783 0.00022 0.00041 0.00004 0.00007 0.00043 0.00103 0.00154 0.00061 -0.00067 -0.00058 -0.00128 -0.00018 0.00001 -0.00003 0.00066 0.00137 0.00047 -0.00101 -0.00007 -0.00025 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0.00098 0.00143 0.00070 0.00116 0.00093 0.00092 0.00112 0.00111 0.00172 0.00171 -0.00146 -0.00159 0.00115 0.00103 -0.01054 -0.01066 -0.00000 0.00236 0.00068 0.01183 0.01420 0.01252 -0.00168 0.00068 -0.00100 -0.00190 -0.00186 -0.00237 -0.00233 0.00306 0.00191 0.00314 0.00175 0.00060 0.00183 -0.00195 -0.00137 -0.00074 -0.00016 -0.00111 -0.00052 3.34343 1.85340 1.86461 1.82405 1.84781 3.52945 1.86192 1.85063 3.37119 3.24824 1.85262 1.85222 3.28198 3.39762 3.42671 3.52439 1.86694 3.50034 3.44517 3.32310 1.85974 3.37843 1.87421 1.82344 3.41816 3.23091 1.86039 1.84836 1.85674 1.82301 3.53732 3.42284 1.84426 1.83986 1.85684 1.82377 3.43578 3.37669 1.82376 1.87208 1.85152 1.85381 3.33920 1.86593 1.82453 3.43997 1.83404 1.85333 1.89794 1.67656 1.83684 2.80819 1.85447 1.78384 2.07318 1.70934 2.23257 1.68990 1.81120 1.86782 1.76829 2.90046 1.84861 2.07265 2.02760 1.61302 1.91995 1.92865 1.79842 1.86304 1.83727 1.98869 2.13053 1.56996 1.86029 1.79897 2.08427 1.75380 1.82427 1.81225 1.76691 2.17029 1.39319 1.86382 1.85809 2.31834 1.63091 1.67046 1.82762 1.83370 1.73450 1.90080 1.69394 2.20290 1.85311 2.09553 1.69246 1.85271 1.82845 1.80324 1.87970 1.78187 2.01410 2.04232 1.85045 1.66421 2.03553 1.78324 1.79080 1.81971 3.07991 3.09059 2.98672 2.97855 3.22112 3.00515 3.07190 3.02036 2.83895 3.02820 3.03770 3.09619 3.08480 3.08916 2.94710 3.14718 3.04777 3.04995 3.13943 3.27724 3.21721 3.14944 3.18338 3.11654 3.11894 3.33745 3.14994 2.92498 3.03757 2.99711 3.17504 3.16286 3.15543 3.05402 3.00501 3.18816 -1.54072 0.24448 2.05353 2.85928 -1.63871 0.17034 1.13904 -0.85516 -2.92022 2.91055 0.91635 -1.14870 1.16498 -0.74958 -0.75915 -2.67371 0.24533 -1.68513 -0.66546 -3.03480 1.06931 1.11781 -0.71913 -2.55366 -1.51632 0.41900 0.37136 2.30668 2.63761 -1.71025 0.46517 2.62222 -1.58559 -2.14186 0.01519 2.09056 2.31418 -1.81195 0.26342 2.06801 -1.89494 0.26998 0.24258 2.56281 -1.55546 -2.03505 -0.20500 -0.13484 1.69521 0.24288 1.94989 -2.18221 -1.62884 0.07817 2.22925 0.50720 2.59291 -1.32439 -2.13193 2.36507 2.26120 0.47502 0.32683 -1.45935 -1.57058 2.75889 0.53890 -1.41482 2.28299 0.32928 -2.33249 2.08460 -0.24097 -2.10708 1.69207 -0.17403 0.95551 2.82432 -0.94030 0.92851 -0.59582 -2.45444 -3.03503 1.38954 1.03636 -0.82227 1.75168 0.09474 0.02050 -1.63645 -2.28031 2.34593 0.35391 2.82219 -1.50384 -1.94490 0.52338 2.48053 1.75198 -2.06294 -0.10578 -0.85481 1.04029 -2.76187 -0.86678 1.02101 -0.98793 2.78595 -0.92457 -2.93351 0.84038 -0.40129 -2.22113 1.42936 -0.39048 -2.92955 1.53380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.014898 0.001678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.804809e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1293.4850137868 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) -0.0453135832 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.093483 0.000000 4.480897 5.756874 0.000000 2.753766 5.391202 3.085599 0.000000 1.769732 5.157935 3.406847 0.985258 0.000000 3.786142 7.358945 3.673845 4.443043 3.993197 0.000000 3.282729 6.543838 3.606485 4.309290 3.740080 0.980381 0.000000 3.200623 6.313863 3.057608 0.979257 1.571509 4.148868 4.235097 0.000000 3.306416 7.467143 3.945410 4.018135 3.518780 0.980102 1.542522 3.650560 0.000000 4.219161 0.965253 4.920339 4.458139 4.208927 6.485598 5.705070 5.370461 6.556032 0.000000 4.480678 1.559172 4.493052 4.089908 4.061981 6.588105 5.905374 4.995372 6.644677 0.988048 0.000000 4.260240 4.897648 0.977848 2.766227 3.126431 4.272699 4.026227 3.031956 4.465395 4.075929 3.565779 0.000000 3.554551 4.852460 1.535827 1.784733 2.213138 4.168315 3.942246 2.150692 4.145030 3.953261 3.465303 0.984074 0.000000 2.786850 5.082047 4.054526 4.405432 3.683809 2.771313 1.797482 4.720254 3.080919 4.341019 4.772314 4.067287 3.982735 0.000000 3.152331 4.360093 3.599171 4.292264 3.711708 3.302692 2.379595 4.715658 3.698717 3.642537 4.025388 3.473990 3.543975 0.991785 0.000000 3.388534 5.310654 4.959122 5.301452 4.528624 3.407923 2.450312 5.646589 3.752950 4.693122 5.271331 4.952040 4.906848 0.964939 1.568692 0.000000 4.150526 3.432314 3.199199 4.398838 4.132386 4.506689 3.740416 4.954664 4.941068 2.813798 2.963908 2.770916 3.153840 2.695679 1.709929 3.178062 0.000000 4.018464 3.808602 2.271346 3.699884 3.607494 4.235519 3.625460 4.192847 4.611457 3.067333 2.924272 1.788129 2.256775 2.992183 2.122771 3.690911 0.984472 0.000000 4.029731 2.466772 3.762537 4.349902 4.060602 5.164176 4.361351 5.060975 5.463516 1.852666 2.135355 3.127933 3.324739 3.086346 2.172005 3.495797 0.978101 1.544821 0.000000 4.359072 7.914810 3.443908 2.773760 3.132209 3.793224 4.288510 1.813277 3.275253 6.960284 6.604581 3.892960 3.326655 5.388624 5.537757 6.303463 5.967204 5.175582 6.314781 0.000000 4.555598 7.771015 2.754693 3.054822 3.393881 3.318012 3.849004 2.225998 3.042304 6.828874 6.469353 3.391722 3.051349 5.054976 5.130065 5.977399 5.482763 4.672113 5.955530 0.982552 0.000000 5.258742 8.689183 4.075473 3.462488 3.952344 4.628161 5.194863 2.493136 4.124808 7.746661 7.316882 4.538399 4.019032 6.345260 6.471389 7.261245 6.810123 5.971710 7.155124 0.964688 1.563395 0.000000 2.879458 7.733165 4.753041 3.502458 2.982455 2.836203 3.158987 3.052900 1.865764 6.795371 6.837534 5.070666 4.414744 4.138576 4.751650 4.812459 5.903647 5.495124 6.174225 2.831428 3.189634 3.591401 0.000000 3.249085 7.768708 4.251385 3.027734 2.777411 3.028348 3.457943 2.366403 2.156780 6.809110 6.709988 4.612339 3.941323 4.528568 4.980664 5.317221 5.898017 5.342015 6.191799 1.871080 2.345529 2.620112 0.976027 0.000000 1.929608 6.881609 4.591764 2.995113 2.282476 3.049663 3.068633 2.812363 2.188363 5.958182 6.054120 4.732366 4.008935 3.622380 4.198842 4.295868 5.334493 4.991035 5.485338 3.181315 3.533439 4.022947 0.973594 1.543762 0.000000 4.460299 4.845324 6.780922 4.161481 4.081552 7.949715 7.496636 4.968003 7.456426 4.400356 4.270669 6.048892 5.252337 6.708512 6.542183 7.233341 6.450067 6.209692 5.752585 6.706500 7.180620 7.226156 6.524531 6.450362 5.685749 0.000000 4.373620 4.736446 6.062272 3.501907 3.623341 7.577718 7.180534 4.307926 7.117762 4.201558 3.872017 5.319698 4.527186 6.524508 6.284372 7.150407 6.053144 5.687277 5.420337 6.065605 6.508262 6.541489 6.258910 6.052093 5.478024 0.982603 0.000000 4.491265 5.707416 7.121966 4.261117 4.150993 8.001651 7.627387 4.940220 7.406319 5.198926 5.094644 6.481212 5.606687 6.988212 6.944449 7.523746 7.035799 6.756067 6.409970 6.568269 7.153650 7.038049 6.261610 6.206225 5.470936 0.965105 1.545871 0.000000 4.912068 7.376941 1.867404 3.859607 4.046566 2.720209 3.149484 3.381746 3.021542 6.496446 6.196829 2.810073 2.992045 4.375962 4.294184 5.244512 4.511133 3.761930 5.213508 2.764649 1.811224 3.328394 4.078006 3.540420 4.301623 7.938979 7.273859 8.093869 0.000000 5.831352 8.154447 2.558608 4.797642 5.009957 3.192625 3.725642 4.275472 3.618111 7.306018 6.994485 3.535873 3.858404 5.057416 4.973439 5.859592 5.141695 4.432057 5.921289 3.419432 2.442363 3.804369 4.801312 4.271005 5.131816 8.887555 8.203190 9.044964 0.965092 0.000000 4.410907 7.281667 2.345561 3.949783 3.891473 1.736851 2.230133 3.529123 2.155145 6.392541 6.241506 3.183026 3.264260 3.653067 3.744915 4.475358 4.314425 3.723928 5.040673 2.981666 2.168409 3.699490 3.513640 3.186964 3.747622 7.912123 7.346523 8.037128 0.990639 1.563663 0.000000 2.750430 3.357690 5.876916 3.975724 3.361418 6.292761 5.601131 4.848703 5.979324 2.801483 3.268926 5.222169 4.595994 4.388508 4.285257 4.702713 4.538652 4.649085 3.836335 6.489465 6.707871 7.288423 5.548478 5.780263 4.581727 2.798183 3.095973 3.249118 6.966980 7.905010 6.662030 0.000000 3.095543 2.410009 5.435538 3.965634 3.467149 6.259232 5.516109 4.893766 6.081503 1.823051 2.352804 4.699362 4.209723 4.197035 3.879762 4.534160 3.819525 3.976494 3.019811 6.561390 6.657071 7.368874 5.901610 6.051873 4.964581 3.167818 3.260735 3.810061 6.714181 7.624231 6.472892 0.979790 0.000000 3.189336 3.730420 6.095228 3.842205 3.399055 6.806953 6.205700 4.730049 6.413244 3.203042 3.428924 5.395614 4.680825 5.163390 5.034617 5.571848 5.143238 5.106670 4.427959 6.451936 6.771643 7.165692 5.767145 5.889049 4.825024 1.818168 2.202734 2.317537 7.227287 8.182023 7.023804 0.981004 1.553122 0.000000 4.589539 4.817972 4.803645 2.694573 3.255184 7.022254 6.732385 3.424920 6.670892 4.169731 3.501387 4.055807 3.342036 6.333835 5.953759 7.108527 5.448415 4.848793 4.989937 5.118831 5.432442 5.506631 6.054646 5.613607 5.423059 2.762829 1.787025 3.199592 6.127259 6.991133 6.406007 4.034093 3.871460 3.414501 0.000000 3.857393 4.984724 4.099549 1.719110 2.358141 6.105468 5.873888 2.446060 5.721600 4.197466 3.613727 3.461421 2.619635 5.638893 5.342443 6.463700 5.028363 4.367885 4.701925 4.174017 4.502556 4.625054 5.101412 4.636226 4.511015 3.104629 2.214266 3.379740 5.270006 6.158205 5.509783 3.884972 3.790576 3.405895 0.987379 0.000000 5.365272 5.695182 5.222947 3.192303 3.900963 7.590375 7.397118 3.720152 7.207105 5.082727 4.351978 4.548579 3.867503 7.153656 6.785367 7.964751 6.248891 5.572852 5.848943 5.239141 5.611955 5.461337 6.501332 5.955592 5.967419 3.331426 2.367337 3.622895 6.455704 7.267999 6.838917 4.952161 4.829856 4.273094 0.965502 1.559969 0.000000 5.205221 3.213384 3.939983 3.783764 4.175032 6.848232 6.367553 4.554938 6.887122 2.737006 1.757366 2.970527 2.948948 5.670500 4.915947 6.356549 3.698191 3.203469 3.228530 6.064055 5.910244 6.603845 7.021929 6.650948 6.383234 4.635906 3.913782 5.391660 5.752408 6.484174 6.071750 4.499943 3.755064 4.382001 2.792911 3.009357 3.374710 0.000000 4.959558 3.659789 3.010301 3.423663 3.850313 6.103363 5.678931 4.077012 6.209664 3.043370 2.179783 2.053218 2.214779 5.163533 4.400161 5.912536 3.176665 2.504072 2.953306 5.421724 5.153836 5.977483 6.509499 6.098227 5.956599 5.172666 4.416534 5.835806 4.849352 5.547550 5.209654 4.773936 4.055644 4.767921 3.136070 3.062151 3.681173 0.970502 0.000000 0.980808 4.908881 4.178095 3.201202 2.282867 3.230275 2.547560 3.612185 2.974607 4.050879 4.400777 4.024755 3.513257 1.808416 2.250934 2.432516 3.477354 3.475059 3.491595 4.605676 4.598996 5.555022 3.129367 3.542550 2.315587 5.191819 5.070064 5.336214 4.591419 5.460504 3.989620 3.127501 3.249070 3.757028 5.125972 4.398351 5.937393 5.234617 4.888414 0.000000 4.916302 3.668733 4.105711 3.245760 3.729354 6.867994 6.452876 4.039041 6.769165 3.103142 2.191126 3.176343 2.860989 5.858871 5.228372 6.594348 4.265230 3.700925 3.786069 5.648520 5.646233 6.139217 6.649689 6.240664 6.005321 3.890593 3.077250 4.586981 5.793533 6.585167 6.118239 4.218148 3.640473 3.917426 1.820570 2.150729 2.413062 0.980726 1.540408 5.125465 0.000000 0.986724 4.396350 4.906560 3.005002 2.114605 4.675289 4.077082 3.674026 4.266800 3.584259 3.924614 4.497335 3.791509 3.214050 3.392524 3.700155 4.143808 4.107753 3.792992 5.079712 5.296627 5.943796 3.818161 4.130619 2.851829 3.720444 3.752995 3.860464 5.623722 6.560401 5.200424 1.767035 2.209106 2.266408 4.233447 3.674321 5.086052 4.844594 4.775526 1.563407 4.542328 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:.1637,-.2881,-2.0468;-3.4466,2.6918,-.0392;1.4868,.6642,2.127;-.019,-1.441,.4473;.075,-1.054,-.4539;3.6061,.7631,-.8723;2.8623,1.3445,-1.1367;.8174,-1.9164,.6299;3.3685,-.108,-1.2537;-2.6875,2.0955,-.0492;-2.7032,1.6224,.8181;.5127,.7316,2.0748;.2683,-.0262,1.4965;1.3561,2.1952,-1.6251;.8327,2.5563,-.864;1.3506,2.8748,-2.31;-.0723,2.9567,.5305;.1494,2.1946,1.113;-1.0019,2.7928,.2744;2.539,-2.3931,.9412;2.8912,-1.58,1.3657;2.8138,-3.1364,1.4913;2.6425,-1.734,-1.8105;2.6096,-2.0964,-.9049;1.7463,-1.3894,-1.9717;-3.8373,-2.0191,-1.1033;-3.4036,-2.041,-.2219;-3.5209,-2.8093,-1.5581;3.2439,.1537,1.7539;4.0261,.3846,2.2699;3.4274,.4509,.8269;-2.5356,.2324,-2.1359;-2.628,.8919,-1.4172;-3.0046,-.5637,-1.8063;-2.535,-1.8377,1.3266;-1.5931,-1.8099,1.0317;-2.6008,-2.5816,1.9386;-2.4466,.7667,2.3314;-1.4947,.888,2.4769;.5643,.6016,-1.9475;-2.5322,-.1727,2.0628;-.8056,-.1273,-2.1383; 0.3937465 0.2498603 0.2367084 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= 1.71D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74552665938 -1070.74552666 1 1.067085086107e+03 -5.117687726963e+03 1.686403648468e+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. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. 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= 6.07D+01 1.35D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.91D+00 1.26D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.95D-02 1.62D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.63D-05 5.63D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.43D-08 2.00D-05. 71 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.01D-10 5.10D-07. 7 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.47D-14 2.81D-08. 1 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 9.07D-17 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 709 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.410 0.101 158.295 2.226 -1.146 156.804 145.741 -0.516 147.195 2.945 -1.675 144.842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14763.600S Tue Nov 5 08:30:43 2024 -19.13176 -19.13100 -19.12850 -19.12820 -19.12689 -19.12272 -19.12145 -19.12026 -19.11731 -19.11548 -19.11443 -19.11353 -19.11296 -19.11061 -1.03080 -1.02559 -1.02233 -1.01857 -1.01494 -1.01312 -1.01005 -1.00867 -1.00397 -1.00280 -0.99722 -0.99275 -0.99028 -0.98727 -0.55087 -0.54465 -0.54004 -0.53725 -0.53590 -0.53389 -0.53326 -0.53067 -0.52848 -0.52308 -0.52201 -0.52050 -0.51684 -0.51647 -0.44823 -0.43415 -0.42938 -0.42614 -0.41936 -0.40511 -0.40351 -0.40046 -0.39652 -0.38888 -0.38151 -0.38141 -0.37875 -0.36558 -0.33296 -0.33044 -0.32781 -0.32712 -0.32494 -0.32346 -0.32205 -0.32146 -0.31954 -0.31871 -0.31798 -0.31482 -0.31308 -0.31124 -0.00057 0.02566 0.03569 0.04500 0.05852 0.06204 0.07598 0.07807 0.08724 0.09418 0.10860 0.10927 0.11177 0.11523 0.11940 0.12228 0.13497 0.13628 0.13752 0.14068 0.14769 0.15377 0.16076 0.16292 0.16659 0.17551 0.17663 0.18149 0.18560 0.19150 0.19224 0.19596 0.20104 0.20993 0.21349 0.21593 0.21848 0.22363 0.22541 0.23066 0.23455 0.23752 0.23960 0.24771 0.25145 0.25587 0.25664 0.26084 0.26704 0.26986 0.27129 0.27154 0.27415 0.27792 0.28332 0.28522 0.28823 0.29045 0.29305 0.29731 0.30124 0.30297 0.30522 0.31344 0.31940 0.32347 0.33293 0.34767 0.35411 0.36267 0.38589 0.41325 0.42234 0.43078 0.43786 0.45610 0.46225 0.46908 0.47669 0.48162 0.49080 0.50307 0.51100 0.52130 0.52610 0.52913 0.53461 0.54484 0.55205 0.55612 0.56806 0.57732 0.58303 0.58851 0.59433 0.61100 0.61843 0.62164 0.62516 0.63240 0.63451 0.64188 0.65148 0.65662 0.66526 0.66945 0.67553 0.68620 0.69128 0.70022 0.70825 0.73775 0.94158 0.94631 0.96541 0.96737 0.97184 0.97570 0.98240 0.98766 0.99788 1.01120 1.01550 1.02427 1.03014 1.03519 1.03976 1.04690 1.04926 1.05353 1.06197 1.06510 1.07009 1.07069 1.07898 1.08159 1.08624 1.09031 1.09191 1.09812 1.10360 1.11265 1.11754 1.11946 1.12351 1.13206 1.13828 1.14034 1.14593 1.14989 1.15960 1.17775 1.18183 1.20659 1.23681 1.25603 1.26271 1.27639 1.28111 1.28866 1.29208 1.29775 1.31061 1.31504 1.32029 1.32948 1.33636 1.33781 1.35151 1.36388 1.36685 1.37054 1.38493 1.39077 1.39894 1.40324 1.41040 1.41701 1.42915 1.44073 1.44960 1.45396 1.46193 1.46590 1.48179 1.48508 1.49555 1.49786 1.50923 1.52277 1.53597 1.53881 1.55716 1.56626 1.57260 1.58460 1.59383 1.60212 1.61728 1.62231 1.63618 1.64254 1.65600 1.66404 1.67630 1.68541 1.69346 1.70543 1.71170 1.73186 1.73544 1.75315 1.76001 1.76738 1.76987 1.77909 1.79201 1.79989 1.80465 1.81157 1.83432 1.84038 1.86909 1.87904 2.02347 2.03709 2.04397 2.04937 2.05304 2.06038 2.15825 2.17715 2.23693 2.25916 2.26497 2.27658 2.27841 2.30979 2.32411 2.32931 2.35608 2.36556 2.37862 2.38717 2.39934 2.41365 2.41502 2.43118 2.43759 2.45918 2.47946 2.49220 2.52963 2.56435 2.57777 2.58121 2.59367 2.60785 2.67362 2.67952 2.69195 2.69801 2.71388 2.71818 2.72746 2.74387 2.75514 2.76225 2.77346 2.77782 2.78542 2.79230 2.80707 2.83172 2.83825 2.85197 2.87617 2.88559 2.90541 2.93050 3.06821 3.07315 3.07551 3.08162 3.08861 3.09087 3.09387 3.10026 3.10228 3.10690 3.12131 3.12320 3.12808 3.13077 3.13219 3.13975 3.14077 3.14788 3.15906 3.16152 3.16655 3.17112 3.17785 3.18546 3.18869 3.19813 3.20404 3.21796 3.29833 3.30074 3.30771 3.31342 3.31860 3.32994 3.33652 3.34055 3.34642 3.35407 3.35752 3.36378 3.38715 3.41162 3.68670 3.69489 3.70394 3.71134 3.71289 3.72679 3.72896 3.74271 3.74937 3.75205 3.76236 3.77895 3.78680 3.82052 3.90027 3.90816 3.91449 3.91972 3.92484 3.93260 3.93757 3.94592 3.94792 3.95559 3.96075 3.98598 4.00281 4.03961 5.00850 5.01617 5.02362 5.02959 5.03486 5.03883 5.04490 5.04978 5.05554 5.06737 5.07781 5.08258 5.08875 5.13374 5.36330 5.37891 5.39048 5.43138 5.43989 5.44336 5.46140 5.46271 5.47121 5.48571 5.48740 5.51353 5.52859 5.59529 5.65897 5.66134 5.66634 5.67009 5.67670 5.67971 5.68411 5.71451 5.72923 5.74695 5.75730 5.76622 5.78531 5.81466 49.87992 49.89798 49.90828 49.91512 49.92005 49.92347 49.92977 49.93566 49.93718 49.95519 49.95768 49.96607 49.96902 49.99111 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 -0.851058 0.340555 0.440368 -0.793251 0.394451 -0.765477 0.393896 0.414406 0.369038 -0.755531 0.417804 -0.836359 0.374925 -0.786893 0.420751 0.350552 -0.750534 0.392445 0.360764 -0.763397 0.392960 0.369989 -0.728954 0.375912 0.364916 -0.725688 0.404087 0.310711 -0.767564 0.352036 0.415727 -0.796373 0.387713 0.405965 -0.740383 0.414873 0.335454 -0.734464 0.359071 0.396278 0.386727 0.453549 -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 -0.001231 0.015606 -0.002543 0.002829 -0.021066 -0.015589 0.002674 -0.000449 0.011874 -0.010889 0.000199 -0.002694 0.009945 0.011334 -0.00000 5.67450068e-01 -1.74931094e+00 2.36242289e+00 1.57409640e+02 1.00947064e-01 1.58294715e+02 2.22569187e+00 -1.14607352e+00 1.56804038e+02 -7.4088 -0.0003 0.0008 0.0009 1.1219 7.3075 32.5594 36.1676 39.5582 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 32.4630 35.7819 39.5024 44.0352 52.5442 58.3032 59.2666 63.4816 64.4623 73.0946 74.0446 76.6888 84.7963 101.2978 113.0941 134.5041 147.5484 168.3970 170.5325 175.5938 183.4568 184.3200 188.3430 191.8928 199.8395 204.2430 208.2649 209.8504 224.6551 227.4746 230.8355 242.6904 246.0167 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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/CONF102/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 CONF102 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 1293.4850137868 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) -0.0453135832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.093483 0.000000 4.480897 5.756874 0.000000 2.753766 5.391202 3.085599 0.000000 1.769732 5.157935 3.406847 0.985258 0.000000 3.786142 7.358945 3.673845 4.443043 3.993197 0.000000 3.282729 6.543838 3.606485 4.309290 3.740080 0.980381 0.000000 3.200623 6.313863 3.057608 0.979257 1.571509 4.148868 4.235097 0.000000 3.306416 7.467143 3.945410 4.018135 3.518780 0.980102 1.542522 3.650560 0.000000 4.219161 0.965253 4.920339 4.458139 4.208927 6.485598 5.705070 5.370461 6.556032 0.000000 4.480678 1.559172 4.493052 4.089908 4.061981 6.588105 5.905374 4.995372 6.644677 0.988048 0.000000 4.260240 4.897648 0.977848 2.766227 3.126431 4.272699 4.026227 3.031956 4.465395 4.075929 3.565779 0.000000 3.554551 4.852460 1.535827 1.784733 2.213138 4.168315 3.942246 2.150692 4.145030 3.953261 3.465303 0.984074 0.000000 2.786850 5.082047 4.054526 4.405432 3.683809 2.771313 1.797482 4.720254 3.080919 4.341019 4.772314 4.067287 3.982735 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3.318012 3.849004 2.225998 3.042304 6.828874 6.469353 3.391722 3.051349 5.054976 5.130065 5.977399 5.482763 4.672113 5.955530 0.982552 0.000000 5.258742 8.689183 4.075473 3.462488 3.952344 4.628161 5.194863 2.493136 4.124808 7.746661 7.316882 4.538399 4.019032 6.345260 6.471389 7.261245 6.810123 5.971710 7.155124 0.964688 1.563395 0.000000 2.879458 7.733165 4.753041 3.502458 2.982455 2.836203 3.158987 3.052900 1.865764 6.795371 6.837534 5.070666 4.414744 4.138576 4.751650 4.812459 5.903647 5.495124 6.174225 2.831428 3.189634 3.591401 0.000000 3.249085 7.768708 4.251385 3.027734 2.777411 3.028348 3.457943 2.366403 2.156780 6.809110 6.709988 4.612339 3.941323 4.528568 4.980664 5.317221 5.898017 5.342015 6.191799 1.871080 2.345529 2.620112 0.976027 0.000000 1.929608 6.881609 4.591764 2.995113 2.282476 3.049663 3.068633 2.812363 2.188363 5.958182 6.054120 4.732366 4.008935 3.622380 4.198842 4.295868 5.334493 4.991035 5.485338 3.181315 3.533439 4.022947 0.973594 1.543762 0.000000 4.460299 4.845324 6.780922 4.161481 4.081552 7.949715 7.496636 4.968003 7.456426 4.400356 4.270669 6.048892 5.252337 6.708512 6.542183 7.233341 6.450067 6.209692 5.752585 6.706500 7.180620 7.226156 6.524531 6.450362 5.685749 0.000000 4.373620 4.736446 6.062272 3.501907 3.623341 7.577718 7.180534 4.307926 7.117762 4.201558 3.872017 5.319698 4.527186 6.524508 6.284372 7.150407 6.053144 5.687277 5.420337 6.065605 6.508262 6.541489 6.258910 6.052093 5.478024 0.982603 0.000000 4.491265 5.707416 7.121966 4.261117 4.150993 8.001651 7.627387 4.940220 7.406319 5.198926 5.094644 6.481212 5.606687 6.988212 6.944449 7.523746 7.035799 6.756067 6.409970 6.568269 7.153650 7.038049 6.261610 6.206225 5.470936 0.965105 1.545871 0.000000 4.912068 7.376941 1.867404 3.859607 4.046566 2.720209 3.149484 3.381746 3.021542 6.496446 6.196829 2.810073 2.992045 4.375962 4.294184 5.244512 4.511133 3.761930 5.213508 2.764649 1.811224 3.328394 4.078006 3.540420 4.301623 7.938979 7.273859 8.093869 0.000000 5.831352 8.154447 2.558608 4.797642 5.009957 3.192625 3.725642 4.275472 3.618111 7.306018 6.994485 3.535873 3.858404 5.057416 4.973439 5.859592 5.141695 4.432057 5.921289 3.419432 2.442363 3.804369 4.801312 4.271005 5.131816 8.887555 8.203190 9.044964 0.965092 0.000000 4.410907 7.281667 2.345561 3.949783 3.891473 1.736851 2.230133 3.529123 2.155145 6.392541 6.241506 3.183026 3.264260 3.653067 3.744915 4.475358 4.314425 3.723928 5.040673 2.981666 2.168409 3.699490 3.513640 3.186964 3.747622 7.912123 7.346523 8.037128 0.990639 1.563663 0.000000 2.750430 3.357690 5.876916 3.975724 3.361418 6.292761 5.601131 4.848703 5.979324 2.801483 3.268926 5.222169 4.595994 4.388508 4.285257 4.702713 4.538652 4.649085 3.836335 6.489465 6.707871 7.288423 5.548478 5.780263 4.581727 2.798183 3.095973 3.249118 6.966980 7.905010 6.662030 0.000000 3.095543 2.410009 5.435538 3.965634 3.467149 6.259232 5.516109 4.893766 6.081503 1.823051 2.352804 4.699362 4.209723 4.197035 3.879762 4.534160 3.819525 3.976494 3.019811 6.561390 6.657071 7.368874 5.901610 6.051873 4.964581 3.167818 3.260735 3.810061 6.714181 7.624231 6.472892 0.979790 0.000000 3.189336 3.730420 6.095228 3.842205 3.399055 6.806953 6.205700 4.730049 6.413244 3.203042 3.428924 5.395614 4.680825 5.163390 5.034617 5.571848 5.143238 5.106670 4.427959 6.451936 6.771643 7.165692 5.767145 5.889049 4.825024 1.818168 2.202734 2.317537 7.227287 8.182023 7.023804 0.981004 1.553122 0.000000 4.589539 4.817972 4.803645 2.694573 3.255184 7.022254 6.732385 3.424920 6.670892 4.169731 3.501387 4.055807 3.342036 6.333835 5.953759 7.108527 5.448415 4.848793 4.989937 5.118831 5.432442 5.506631 6.054646 5.613607 5.423059 2.762829 1.787025 3.199592 6.127259 6.991133 6.406007 4.034093 3.871460 3.414501 0.000000 3.857393 4.984724 4.099549 1.719110 2.358141 6.105468 5.873888 2.446060 5.721600 4.197466 3.613727 3.461421 2.619635 5.638893 5.342443 6.463700 5.028363 4.367885 4.701925 4.174017 4.502556 4.625054 5.101412 4.636226 4.511015 3.104629 2.214266 3.379740 5.270006 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5.547550 5.209654 4.773936 4.055644 4.767921 3.136070 3.062151 3.681173 0.970502 0.000000 0.980808 4.908881 4.178095 3.201202 2.282867 3.230275 2.547560 3.612185 2.974607 4.050879 4.400777 4.024755 3.513257 1.808416 2.250934 2.432516 3.477354 3.475059 3.491595 4.605676 4.598996 5.555022 3.129367 3.542550 2.315587 5.191819 5.070064 5.336214 4.591419 5.460504 3.989620 3.127501 3.249070 3.757028 5.125972 4.398351 5.937393 5.234617 4.888414 0.000000 4.916302 3.668733 4.105711 3.245760 3.729354 6.867994 6.452876 4.039041 6.769165 3.103142 2.191126 3.176343 2.860989 5.858871 5.228372 6.594348 4.265230 3.700925 3.786069 5.648520 5.646233 6.139217 6.649689 6.240664 6.005321 3.890593 3.077250 4.586981 5.793533 6.585167 6.118239 4.218148 3.640473 3.917426 1.820570 2.150729 2.413062 0.980726 1.540408 5.125465 0.000000 0.986724 4.396350 4.906560 3.005002 2.114605 4.675289 4.077082 3.674026 4.266800 3.584259 3.924614 4.497335 3.791509 3.214050 3.392524 3.700155 4.143808 4.107753 3.792992 5.079712 5.296627 5.943796 3.818161 4.130619 2.851829 3.720444 3.752995 3.860464 5.623722 6.560401 5.200424 1.767035 2.209106 2.266408 4.233447 3.674321 5.086052 4.844594 4.775526 1.563407 4.542328 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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0.3937465 0.2498603 0.2367084 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= 1.71D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74552665940 -1070.74552666 1 1.067085096789e+03 -5.117687730056e+03 1.686403640880e+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. PT181S Tue Nov 5 08:31:07 2024 -19.13176 -19.13100 -19.12850 -19.12820 -19.12689 -19.12272 -19.12145 -19.12026 -19.11731 -19.11548 -19.11443 -19.11353 -19.11296 -19.11061 -1.03080 -1.02559 -1.02233 -1.01857 -1.01494 -1.01312 -1.01005 -1.00867 -1.00397 -1.00280 -0.99722 -0.99275 -0.99028 -0.98727 -0.55087 -0.54465 -0.54004 -0.53725 -0.53590 -0.53389 -0.53326 -0.53067 -0.52848 -0.52308 -0.52201 -0.52050 -0.51684 -0.51647 -0.44823 -0.43415 -0.42938 -0.42614 -0.41936 -0.40511 -0.40351 -0.40046 -0.39652 -0.38888 -0.38151 -0.38141 -0.37875 -0.36558 -0.33296 -0.33044 -0.32781 -0.32712 -0.32494 -0.32346 -0.32205 -0.32146 -0.31954 -0.31871 -0.31798 -0.31482 -0.31308 -0.31124 -0.00057 0.02566 0.03569 0.04500 0.05852 0.06204 0.07598 0.07807 0.08724 0.09418 0.10860 0.10927 0.11177 0.11523 0.11940 0.12228 0.13497 0.13628 0.13752 0.14068 0.14769 0.15377 0.16076 0.16292 0.16659 0.17551 0.17663 0.18149 0.18560 0.19150 0.19224 0.19596 0.20104 0.20993 0.21349 0.21593 0.21848 0.22363 0.22541 0.23066 0.23455 0.23752 0.23960 0.24771 0.25145 0.25587 0.25664 0.26084 0.26704 0.26986 0.27129 0.27154 0.27415 0.27792 0.28332 0.28522 0.28823 0.29045 0.29305 0.29731 0.30124 0.30297 0.30522 0.31344 0.31940 0.32347 0.33293 0.34767 0.35411 0.36267 0.38589 0.41325 0.42234 0.43078 0.43786 0.45610 0.46225 0.46908 0.47669 0.48162 0.49080 0.50307 0.51100 0.52130 0.52610 0.52913 0.53461 0.54484 0.55205 0.55612 0.56806 0.57732 0.58303 0.58851 0.59433 0.61100 0.61843 0.62164 0.62516 0.63240 0.63451 0.64188 0.65148 0.65662 0.66526 0.66945 0.67553 0.68620 0.69128 0.70022 0.70825 0.73775 0.94158 0.94631 0.96541 0.96737 0.97184 0.97570 0.98240 0.98766 0.99788 1.01120 1.01550 1.02427 1.03014 1.03519 1.03976 1.04690 1.04926 1.05353 1.06197 1.06510 1.07009 1.07069 1.07898 1.08159 1.08624 1.09031 1.09191 1.09812 1.10360 1.11265 1.11754 1.11946 1.12351 1.13206 1.13828 1.14034 1.14593 1.14989 1.15960 1.17775 1.18183 1.20659 1.23681 1.25603 1.26271 1.27639 1.28111 1.28866 1.29208 1.29775 1.31061 1.31504 1.32029 1.32948 1.33636 1.33781 1.35151 1.36388 1.36685 1.37054 1.38493 1.39077 1.39894 1.40324 1.41040 1.41701 1.42915 1.44073 1.44960 1.45396 1.46193 1.46590 1.48179 1.48508 1.49555 1.49786 1.50923 1.52277 1.53597 1.53881 1.55716 1.56626 1.57260 1.58460 1.59383 1.60212 1.61728 1.62231 1.63618 1.64254 1.65600 1.66404 1.67630 1.68541 1.69346 1.70543 1.71170 1.73186 1.73544 1.75315 1.76001 1.76738 1.76987 1.77909 1.79201 1.79989 1.80465 1.81157 1.83432 1.84038 1.86909 1.87904 2.02347 2.03709 2.04397 2.04937 2.05304 2.06038 2.15825 2.17715 2.23693 2.25916 2.26497 2.27658 2.27841 2.30979 2.32411 2.32931 2.35608 2.36556 2.37862 2.38717 2.39934 2.41365 2.41502 2.43118 2.43759 2.45918 2.47946 2.49220 2.52963 2.56435 2.57777 2.58121 2.59367 2.60785 2.67362 2.67952 2.69195 2.69801 2.71388 2.71818 2.72746 2.74387 2.75514 2.76225 2.77346 2.77782 2.78542 2.79230 2.80707 2.83172 2.83825 2.85197 2.87617 2.88559 2.90541 2.93050 3.06821 3.07315 3.07551 3.08162 3.08861 3.09087 3.09387 3.10026 3.10228 3.10690 3.12131 3.12320 3.12808 3.13077 3.13219 3.13975 3.14077 3.14788 3.15906 3.16152 3.16655 3.17112 3.17785 3.18546 3.18869 3.19813 3.20404 3.21796 3.29833 3.30074 3.30771 3.31342 3.31860 3.32994 3.33652 3.34055 3.34642 3.35407 3.35752 3.36378 3.38715 3.41162 3.68670 3.69489 3.70394 3.71134 3.71289 3.72679 3.72896 3.74271 3.74937 3.75205 3.76236 3.77895 3.78680 3.82052 3.90027 3.90816 3.91449 3.91972 3.92484 3.93260 3.93757 3.94592 3.94792 3.95559 3.96075 3.98598 4.00281 4.03961 5.00850 5.01617 5.02362 5.02959 5.03486 5.03883 5.04490 5.04978 5.05554 5.06737 5.07781 5.08258 5.08875 5.13374 5.36330 5.37891 5.39048 5.43138 5.43989 5.44336 5.46140 5.46271 5.47121 5.48571 5.48740 5.51353 5.52859 5.59529 5.65897 5.66134 5.66634 5.67009 5.67670 5.67971 5.68411 5.71451 5.72923 5.74695 5.75730 5.76622 5.78531 5.81466 49.87992 49.89798 49.90828 49.91512 49.92005 49.92347 49.92977 49.93566 49.93718 49.95519 49.95768 49.96607 49.96902 49.99111 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 -0.851058 0.340555 0.440368 -0.793251 0.394451 -0.765477 0.393896 0.414406 0.369039 -0.755531 0.417805 -0.836359 0.374925 -0.786893 0.420751 0.350552 -0.750535 0.392445 0.360764 -0.763398 0.392960 0.369989 -0.728954 0.375912 0.364916 -0.725688 0.404087 0.310711 -0.767564 0.352036 0.415727 -0.796373 0.387713 0.405965 -0.740383 0.414874 0.335454 -0.734464 0.359071 0.396278 0.386727 0.453550 -0.00000 1.4423 -4.4463 6.0047 7.6096 -107.1086 -77.5415 -107.7248 -1.1304 15.6940 -22.8292 -9.6503 19.9168 -10.2665 -1.1304 15.6940 -22.8292 46.1790 -71.8526 29.3004 -39.3681 8.0799 113.2437 43.2401 -11.5110 2.3923 -21.8843 -3725.2277 -1475.5363 -1572.4098 -228.1655 298.3075 -5.2354 -229.2905 92.5814 -143.5611 -641.1087 -847.8411 -409.4395 -105.5343 68.1086 129.1547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF102 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7455267 RMSD=1.442e-09 Dipole=1.7888968,2.3546853,-0.4673732 Quadrupole=-9.7710368,21.7230751,-11.9520383,10.522467,9.1851662,-6.2638413 PG=C01 [X(H28O14)] 0 -1.9356860783 -0.1875738904 0.7315527382 0 -0.086692045 -3.3621407961 -2.7964658963 0 2.5223931599 0.2481034841 0.8505061404 0 -0.0322591093 1.4595073825 -0.3852815414 0 -0.7219713451 0.8988671902 0.0398211963 0 0.3174481897 -0.0687550758 3.7719706638 0 0.0643897462 -0.8571438447 3.2470409028 0 0.2004786836 2.150445967 0.2684623699 0 -0.3551008649 0.6006613653 3.5266958235 0 -0.0869375022 -2.622909483 -2.1757806539 0 0.5651009371 -1.970899643 -2.530699041 0 2.2526636424 -0.0603861427 -0.037337251 0 1.4312822112 0.4531027654 -0.2107278659 0 -0.5031119659 -2.1351526008 2.1176261766 0 0.1762922859 -2.4144060135 1.4512447715 0 -0.9303450382 -2.9420419532 2.429891577 0 1.3559109744 -2.6675235566 0.2395153173 0 1.7176011169 -1.7564539053 0.1483165437 0 0.8398380916 -2.7975736037 -0.5811172773 0 0.7711017607 3.08505255 1.713756001 0 1.4943344342 2.5078633485 2.0442033227 0 1.1219266311 3.9832381659 1.6853363628 0 -1.5379075516 1.8207375039 2.7563334691 0 -0.821537095 2.3739237253 2.3910566218 0 -1.8051303519 1.2437053836 2.0191013238 0 -2.5824582098 0.714770095 -3.5883694847 0 -1.6698273344 1.0532110254 -3.4539368881 0 -3.1606041272 1.4225799148 -3.2782409823 0 2.4616158558 1.0565742239 2.5327307447 0 3.2005276265 1.1515578334 3.1462370076 0 1.7433070483 0.5954277013 3.0354659471 0 -2.5314266231 -1.3426009788 -1.6924663256 0 -1.694107758 -1.8099175937 -1.8937143044 0 -2.5844006471 -0.625874647 -2.360198533 0 0.0326949923 1.4460553369 -3.0790381574 0 0.0036389652 1.5729001892 -2.1002722101 0 0.3557140548 2.2785296799 -3.4462416506 0 1.7642483538 -0.7369868669 -2.8882479085 0 2.171206669 -0.5885664015 -2.0197839134 0 -1.4766882721 -0.9042976586 1.2190075035 0 1.2127462435 0.0603716235 -3.0361946645 0 -2.2122506945 -0.5922793951 -0.1248062224 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:-1.9357,-.1876,.7316;-.0867,-3.3621,-2.7965;2.5224,.2481,.8505;-.0323,1.4595,-.3853;-.722,.8989,.0398;.3174,-.0688,3.772;.0644,-.8571,3.247;.2005,2.1504,.2685;-.3551,.6007,3.5267;-.0869,-2.6229,-2.1758;.5651,-1.9709,-2.5307;2.2527,-.0604,-.0373;1.4313,.4531,-.2107;-.5031,-2.1352,2.1176;.1763,-2.4144,1.4512;-.9303,-2.942,2.4299;1.3559,-2.6675,.2395;1.7176,-1.7565,.1483;.8398,-2.7976,-.5811;.7711,3.0851,1.7138;1.4943,2.5079,2.0442;1.1219,3.9832,1.6853;-1.5379,1.8207,2.7563;-.8215,2.3739,2.3911;-1.8051,1.2437,2.0191;-2.5825,.7148,-3.5884;-1.6698,1.0532,-3.4539;-3.1606,1.4226,-3.2782;2.4616,1.0566,2.5327;3.2005,1.1516,3.1462;1.7433,.5954,3.0355;-2.5314,-1.3426,-1.6925;-1.6941,-1.8099,-1.8937;-2.5844,-.6259,-2.3602;.0327,1.4461,-3.079;.0036,1.5729,-2.1003;.3557,2.2785,-3.4462;1.7642,-.737,-2.8882;2.1712,-.5886,-2.0198;-1.4767,-.9043,1.219;1.2127,.0604,-3.0362;-2.2123,-.5923,-.1248; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF102/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 CONF102 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 1293.4850137868 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) -0.0453135832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.093483 0.000000 4.480897 5.756874 0.000000 2.753766 5.391202 3.085599 0.000000 1.769732 5.157935 3.406847 0.985258 0.000000 3.786142 7.358945 3.673845 4.443043 3.993197 0.000000 3.282729 6.543838 3.606485 4.309290 3.740080 0.980381 0.000000 3.200623 6.313863 3.057608 0.979257 1.571509 4.148868 4.235097 0.000000 3.306416 7.467143 3.945410 4.018135 3.518780 0.980102 1.542522 3.650560 0.000000 4.219161 0.965253 4.920339 4.458139 4.208927 6.485598 5.705070 5.370461 6.556032 0.000000 4.480678 1.559172 4.493052 4.089908 4.061981 6.588105 5.905374 4.995372 6.644677 0.988048 0.000000 4.260240 4.897648 0.977848 2.766227 3.126431 4.272699 4.026227 3.031956 4.465395 4.075929 3.565779 0.000000 3.554551 4.852460 1.535827 1.784733 2.213138 4.168315 3.942246 2.150692 4.145030 3.953261 3.465303 0.984074 0.000000 2.786850 5.082047 4.054526 4.405432 3.683809 2.771313 1.797482 4.720254 3.080919 4.341019 4.772314 4.067287 3.982735 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1637,-.2881,-2.0468;-3.4466,2.6918,-.0392;1.4868,.6642,2.127;-.019,-1.441,.4473;.075,-1.054,-.4539;3.6061,.7631,-.8723;2.8623,1.3445,-1.1367;.8174,-1.9164,.6299;3.3685,-.108,-1.2537;-2.6875,2.0955,-.0492;-2.7032,1.6224,.8181;.5127,.7316,2.0748;.2683,-.0262,1.4965;1.3561,2.1952,-1.6251;.8327,2.5563,-.864;1.3506,2.8748,-2.31;-.0723,2.9567,.5305;.1494,2.1946,1.113;-1.0019,2.7928,.2744;2.539,-2.3931,.9412;2.8912,-1.58,1.3657;2.8138,-3.1364,1.4913;2.6425,-1.734,-1.8105;2.6096,-2.0964,-.9049;1.7463,-1.3894,-1.9717;-3.8373,-2.0191,-1.1033;-3.4036,-2.041,-.2219;-3.5209,-2.8093,-1.5581;3.2439,.1537,1.7539;4.0261,.3846,2.2699;3.4274,.4509,.8269;-2.5356,.2324,-2.1359;-2.628,.8919,-1.4172;-3.0046,-.5637,-1.8063;-2.535,-1.8377,1.3266;-1.5931,-1.8099,1.0317;-2.6008,-2.5816,1.9386;-2.4466,.7667,2.3314;-1.4947,.888,2.4769;.5643,.6016,-1.9475;-2.5322,-.1727,2.0628;-.8056,-.1273,-2.1383; 0.3937465 0.2498603 0.2367084 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= 1.71D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74552665940 -1070.74552666 1 1.067085096789e+03 -5.117687730056e+03 1.686403640880e+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. PT11304.100S Tue Nov 5 08:58:19 2024 -19.13176 -19.13100 -19.12850 -19.12820 -19.12689 -19.12272 -19.12145 -19.12026 -19.11731 -19.11548 -19.11443 -19.11353 -19.11296 -19.11061 -1.03080 -1.02559 -1.02233 -1.01857 -1.01494 -1.01312 -1.01005 -1.00867 -1.00397 -1.00280 -0.99722 -0.99275 -0.99028 -0.98727 -0.55087 -0.54465 -0.54004 -0.53725 -0.53590 -0.53389 -0.53326 -0.53067 -0.52848 -0.52308 -0.52201 -0.52050 -0.51684 -0.51647 -0.44823 -0.43415 -0.42938 -0.42614 -0.41936 -0.40511 -0.40351 -0.40046 -0.39652 -0.38888 -0.38151 -0.38141 -0.37875 -0.36558 -0.33296 -0.33044 -0.32781 -0.32712 -0.32494 -0.32346 -0.32205 -0.32146 -0.31954 -0.31871 -0.31798 -0.31482 -0.31308 -0.31124 -0.00057 0.02566 0.03569 0.04500 0.05852 0.06204 0.07598 0.07807 0.08724 0.09418 0.10860 0.10927 0.11177 0.11523 0.11940 0.12228 0.13497 0.13628 0.13752 0.14068 0.14769 0.15377 0.16076 0.16292 0.16659 0.17551 0.17663 0.18149 0.18560 0.19150 0.19224 0.19596 0.20104 0.20993 0.21349 0.21593 0.21848 0.22363 0.22541 0.23066 0.23455 0.23752 0.23960 0.24771 0.25145 0.25587 0.25664 0.26084 0.26704 0.26986 0.27129 0.27154 0.27415 0.27792 0.28332 0.28522 0.28823 0.29045 0.29305 0.29731 0.30124 0.30297 0.30522 0.31344 0.31940 0.32347 0.33293 0.34767 0.35411 0.36267 0.38589 0.41325 0.42234 0.43078 0.43786 0.45610 0.46225 0.46908 0.47669 0.48162 0.49080 0.50307 0.51100 0.52130 0.52610 0.52913 0.53461 0.54484 0.55205 0.55612 0.56806 0.57732 0.58303 0.58851 0.59433 0.61100 0.61843 0.62164 0.62516 0.63240 0.63451 0.64188 0.65148 0.65662 0.66526 0.66945 0.67553 0.68620 0.69128 0.70022 0.70825 0.73775 0.94158 0.94631 0.96541 0.96737 0.97184 0.97570 0.98240 0.98766 0.99788 1.01120 1.01550 1.02427 1.03014 1.03519 1.03976 1.04690 1.04926 1.05353 1.06197 1.06510 1.07009 1.07069 1.07898 1.08159 1.08624 1.09031 1.09191 1.09812 1.10360 1.11265 1.11754 1.11946 1.12351 1.13206 1.13828 1.14034 1.14593 1.14989 1.15960 1.17775 1.18183 1.20659 1.23681 1.25603 1.26271 1.27639 1.28111 1.28866 1.29208 1.29775 1.31061 1.31504 1.32029 1.32948 1.33636 1.33781 1.35151 1.36388 1.36685 1.37054 1.38493 1.39077 1.39894 1.40324 1.41040 1.41701 1.42915 1.44073 1.44960 1.45396 1.46193 1.46590 1.48179 1.48508 1.49555 1.49786 1.50923 1.52277 1.53597 1.53881 1.55716 1.56626 1.57260 1.58460 1.59383 1.60212 1.61728 1.62231 1.63618 1.64254 1.65600 1.66404 1.67630 1.68541 1.69346 1.70543 1.71170 1.73186 1.73544 1.75315 1.76001 1.76738 1.76987 1.77909 1.79201 1.79989 1.80465 1.81157 1.83432 1.84038 1.86909 1.87904 2.02347 2.03709 2.04397 2.04937 2.05304 2.06038 2.15825 2.17715 2.23693 2.25916 2.26497 2.27658 2.27841 2.30979 2.32411 2.32931 2.35608 2.36556 2.37862 2.38717 2.39934 2.41365 2.41502 2.43118 2.43759 2.45918 2.47946 2.49220 2.52963 2.56435 2.57777 2.58121 2.59367 2.60785 2.67362 2.67952 2.69195 2.69801 2.71388 2.71818 2.72746 2.74387 2.75514 2.76225 2.77346 2.77782 2.78542 2.79230 2.80707 2.83172 2.83825 2.85197 2.87617 2.88559 2.90541 2.93050 3.06821 3.07315 3.07551 3.08162 3.08861 3.09087 3.09387 3.10026 3.10228 3.10690 3.12131 3.12320 3.12808 3.13077 3.13219 3.13975 3.14077 3.14788 3.15906 3.16152 3.16655 3.17112 3.17785 3.18546 3.18869 3.19813 3.20404 3.21796 3.29833 3.30074 3.30771 3.31342 3.31860 3.32994 3.33652 3.34055 3.34642 3.35407 3.35752 3.36378 3.38715 3.41162 3.68670 3.69489 3.70394 3.71134 3.71289 3.72679 3.72896 3.74271 3.74937 3.75205 3.76236 3.77895 3.78680 3.82052 3.90027 3.90816 3.91449 3.91972 3.92484 3.93260 3.93757 3.94592 3.94792 3.95559 3.96075 3.98598 4.00281 4.03961 5.00850 5.01617 5.02362 5.02959 5.03486 5.03883 5.04490 5.04978 5.05554 5.06737 5.07781 5.08258 5.08875 5.13374 5.36330 5.37891 5.39048 5.43138 5.43989 5.44336 5.46140 5.46271 5.47121 5.48571 5.48740 5.51353 5.52859 5.59529 5.65897 5.66134 5.66634 5.67009 5.67670 5.67971 5.68411 5.71451 5.72923 5.74695 5.75730 5.76622 5.78531 5.81466 49.87992 49.89798 49.90828 49.91512 49.92005 49.92347 49.92977 49.93566 49.93718 49.95519 49.95768 49.96607 49.96902 49.99111 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 -0.851058 0.340555 0.440368 -0.793251 0.394451 -0.765477 0.393896 0.414406 0.369039 -0.755531 0.417805 -0.836359 0.374925 -0.786893 0.420751 0.350552 -0.750535 0.392445 0.360764 -0.763398 0.392960 0.369989 -0.728954 0.375912 0.364916 -0.725688 0.404087 0.310711 -0.767564 0.352036 0.415727 -0.796373 0.387713 0.405965 -0.740383 0.414874 0.335454 -0.734464 0.359071 0.396278 0.386727 0.453550 -0.00000 1.4423 -4.4463 6.0047 7.6096 -107.1086 -77.5415 -107.7248 -1.1304 15.6940 -22.8292 -9.6503 19.9168 -10.2665 -1.1304 15.6940 -22.8292 46.1790 -71.8526 29.3004 -39.3681 8.0799 113.2437 43.2401 -11.5110 2.3923 -21.8843 -3725.2277 -1475.5363 -1572.4098 -228.1655 298.3075 -5.2354 -229.2905 92.5814 -143.5611 -641.1087 -847.8411 -409.4395 -105.5343 68.1086 129.1547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF102 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7455267 RMSD=1.443e-09 Dipole=1.7888968,2.3546853,-0.4673732 Quadrupole=-9.7710368,21.7230751,-11.9520383,10.522467,9.1851662,-6.2638413 PG=C01 [X(H28O14)] 0 -1.9356860783 -0.1875738904 0.7315527382 0 -0.086692045 -3.3621407961 -2.7964658963 0 2.5223931599 0.2481034841 0.8505061404 0 -0.0322591093 1.4595073825 -0.3852815414 0 -0.7219713451 0.8988671902 0.0398211963 0 0.3174481897 -0.0687550758 3.7719706638 0 0.0643897462 -0.8571438447 3.2470409028 0 0.2004786836 2.150445967 0.2684623699 0 -0.3551008649 0.6006613653 3.5266958235 0 -0.0869375022 -2.622909483 -2.1757806539 0 0.5651009371 -1.970899643 -2.530699041 0 2.2526636424 -0.0603861427 -0.037337251 0 1.4312822112 0.4531027654 -0.2107278659 0 -0.5031119659 -2.1351526008 2.1176261766 0 0.1762922859 -2.4144060135 1.4512447715 0 -0.9303450382 -2.9420419532 2.429891577 0 1.3559109744 -2.6675235566 0.2395153173 0 1.7176011169 -1.7564539053 0.1483165437 0 0.8398380916 -2.7975736037 -0.5811172773 0 0.7711017607 3.08505255 1.713756001 0 1.4943344342 2.5078633485 2.0442033227 0 1.1219266311 3.9832381659 1.6853363628 0 -1.5379075516 1.8207375039 2.7563334691 0 -0.821537095 2.3739237253 2.3910566218 0 -1.8051303519 1.2437053836 2.0191013238 0 -2.5824582098 0.714770095 -3.5883694847 0 -1.6698273344 1.0532110254 -3.4539368881 0 -3.1606041272 1.4225799148 -3.2782409823 0 2.4616158558 1.0565742239 2.5327307447 0 3.2005276265 1.1515578334 3.1462370076 0 1.7433070483 0.5954277013 3.0354659471 0 -2.5314266231 -1.3426009788 -1.6924663256 0 -1.694107758 -1.8099175937 -1.8937143044 0 -2.5844006471 -0.625874647 -2.360198533 0 0.0326949923 1.4460553369 -3.0790381574 0 0.0036389652 1.5729001892 -2.1002722101 0 0.3557140548 2.2785296799 -3.4462416506 0 1.7642483538 -0.7369868669 -2.8882479085 0 2.171206669 -0.5885664015 -2.0197839134 0 -1.4766882721 -0.9042976586 1.2190075035 0 1.2127462435 0.0603716235 -3.0361946645 0 -2.2122506945 -0.5922793951 -0.1248062224 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:-1.9357,-.1876,.7316;-.0867,-3.3621,-2.7965;2.5224,.2481,.8505;-.0323,1.4595,-.3853;-.722,.8989,.0398;.3174,-.0688,3.772;.0644,-.8571,3.247;.2005,2.1504,.2685;-.3551,.6007,3.5267;-.0869,-2.6229,-2.1758;.5651,-1.9709,-2.5307;2.2527,-.0604,-.0373;1.4313,.4531,-.2107;-.5031,-2.1352,2.1176;.1763,-2.4144,1.4512;-.9303,-2.942,2.4299;1.3559,-2.6675,.2395;1.7176,-1.7565,.1483;.8398,-2.7976,-.5811;.7711,3.0851,1.7138;1.4943,2.5079,2.0442;1.1219,3.9832,1.6853;-1.5379,1.8207,2.7563;-.8215,2.3739,2.3911;-1.8051,1.2437,2.0191;-2.5825,.7148,-3.5884;-1.6698,1.0532,-3.4539;-3.1606,1.4226,-3.2782;2.4616,1.0566,2.5327;3.2005,1.1516,3.1462;1.7433,.5954,3.0355;-2.5314,-1.3426,-1.6925;-1.6941,-1.8099,-1.8937;-2.5844,-.6259,-2.3602;.0327,1.4461,-3.079;.0036,1.5729,-2.1003;.3557,2.2785,-3.4462;1.7642,-.737,-2.8882;2.1712,-.5886,-2.0198;-1.4767,-.9043,1.219;1.2127,.0604,-3.0362;-2.2123,-.5923,-.1248; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF102/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 CONF102 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 1293.4850137868 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) -0.0453135832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.093483 0.000000 4.480897 5.756874 0.000000 2.753766 5.391202 3.085599 0.000000 1.769732 5.157935 3.406847 0.985258 0.000000 3.786142 7.358945 3.673845 4.443043 3.993197 0.000000 3.282729 6.543838 3.606485 4.309290 3.740080 0.980381 0.000000 3.200623 6.313863 3.057608 0.979257 1.571509 4.148868 4.235097 0.000000 3.306416 7.467143 3.945410 4.018135 3.518780 0.980102 1.542522 3.650560 0.000000 4.219161 0.965253 4.920339 4.458139 4.208927 6.485598 5.705070 5.370461 6.556032 0.000000 4.480678 1.559172 4.493052 4.089908 4.061981 6.588105 5.905374 4.995372 6.644677 0.988048 0.000000 4.260240 4.897648 0.977848 2.766227 3.126431 4.272699 4.026227 3.031956 4.465395 4.075929 3.565779 0.000000 3.554551 4.852460 1.535827 1.784733 2.213138 4.168315 3.942246 2.150692 4.145030 3.953261 3.465303 0.984074 0.000000 2.786850 5.082047 4.054526 4.405432 3.683809 2.771313 1.797482 4.720254 3.080919 4.341019 4.772314 4.067287 3.982735 0.000000 3.152331 4.360093 3.599171 4.292264 3.711708 3.302692 2.379595 4.715658 3.698717 3.642537 4.025388 3.473990 3.543975 0.991785 0.000000 3.388534 5.310654 4.959122 5.301452 4.528624 3.407923 2.450312 5.646589 3.752950 4.693122 5.271331 4.952040 4.906848 0.964939 1.568692 0.000000 4.150526 3.432314 3.199199 4.398838 4.132386 4.506689 3.740416 4.954664 4.941068 2.813798 2.963908 2.770916 3.153840 2.695679 1.709929 3.178062 0.000000 4.018464 3.808602 2.271346 3.699884 3.607494 4.235519 3.625460 4.192847 4.611457 3.067333 2.924272 1.788129 2.256775 2.992183 2.122771 3.690911 0.984472 0.000000 4.029731 2.466772 3.762537 4.349902 4.060602 5.164176 4.361351 5.060975 5.463516 1.852666 2.135355 3.127933 3.324739 3.086346 2.172005 3.495797 0.978101 1.544821 0.000000 4.359072 7.914810 3.443908 2.773760 3.132209 3.793224 4.288510 1.813277 3.275253 6.960284 6.604581 3.892960 3.326655 5.388624 5.537757 6.303463 5.967204 5.175582 6.314781 0.000000 4.555598 7.771015 2.754693 3.054822 3.393881 3.318012 3.849004 2.225998 3.042304 6.828874 6.469353 3.391722 3.051349 5.054976 5.130065 5.977399 5.482763 4.672113 5.955530 0.982552 0.000000 5.258742 8.689183 4.075473 3.462488 3.952344 4.628161 5.194863 2.493136 4.124808 7.746661 7.316882 4.538399 4.019032 6.345260 6.471389 7.261245 6.810123 5.971710 7.155124 0.964688 1.563395 0.000000 2.879458 7.733165 4.753041 3.502458 2.982455 2.836203 3.158987 3.052900 1.865764 6.795371 6.837534 5.070666 4.414744 4.138576 4.751650 4.812459 5.903647 5.495124 6.174225 2.831428 3.189634 3.591401 0.000000 3.249085 7.768708 4.251385 3.027734 2.777411 3.028348 3.457943 2.366403 2.156780 6.809110 6.709988 4.612339 3.941323 4.528568 4.980664 5.317221 5.898017 5.342015 6.191799 1.871080 2.345529 2.620112 0.976027 0.000000 1.929608 6.881609 4.591764 2.995113 2.282476 3.049663 3.068633 2.812363 2.188363 5.958182 6.054120 4.732366 4.008935 3.622380 4.198842 4.295868 5.334493 4.991035 5.485338 3.181315 3.533439 4.022947 0.973594 1.543762 0.000000 4.460299 4.845324 6.780922 4.161481 4.081552 7.949715 7.496636 4.968003 7.456426 4.400356 4.270669 6.048892 5.252337 6.708512 6.542183 7.233341 6.450067 6.209692 5.752585 6.706500 7.180620 7.226156 6.524531 6.450362 5.685749 0.000000 4.373620 4.736446 6.062272 3.501907 3.623341 7.577718 7.180534 4.307926 7.117762 4.201558 3.872017 5.319698 4.527186 6.524508 6.284372 7.150407 6.053144 5.687277 5.420337 6.065605 6.508262 6.541489 6.258910 6.052093 5.478024 0.982603 0.000000 4.491265 5.707416 7.121966 4.261117 4.150993 8.001651 7.627387 4.940220 7.406319 5.198926 5.094644 6.481212 5.606687 6.988212 6.944449 7.523746 7.035799 6.756067 6.409970 6.568269 7.153650 7.038049 6.261610 6.206225 5.470936 0.965105 1.545871 0.000000 4.912068 7.376941 1.867404 3.859607 4.046566 2.720209 3.149484 3.381746 3.021542 6.496446 6.196829 2.810073 2.992045 4.375962 4.294184 5.244512 4.511133 3.761930 5.213508 2.764649 1.811224 3.328394 4.078006 3.540420 4.301623 7.938979 7.273859 8.093869 0.000000 5.831352 8.154447 2.558608 4.797642 5.009957 3.192625 3.725642 4.275472 3.618111 7.306018 6.994485 3.535873 3.858404 5.057416 4.973439 5.859592 5.141695 4.432057 5.921289 3.419432 2.442363 3.804369 4.801312 4.271005 5.131816 8.887555 8.203190 9.044964 0.965092 0.000000 4.410907 7.281667 2.345561 3.949783 3.891473 1.736851 2.230133 3.529123 2.155145 6.392541 6.241506 3.183026 3.264260 3.653067 3.744915 4.475358 4.314425 3.723928 5.040673 2.981666 2.168409 3.699490 3.513640 3.186964 3.747622 7.912123 7.346523 8.037128 0.990639 1.563663 0.000000 2.750430 3.357690 5.876916 3.975724 3.361418 6.292761 5.601131 4.848703 5.979324 2.801483 3.268926 5.222169 4.595994 4.388508 4.285257 4.702713 4.538652 4.649085 3.836335 6.489465 6.707871 7.288423 5.548478 5.780263 4.581727 2.798183 3.095973 3.249118 6.966980 7.905010 6.662030 0.000000 3.095543 2.410009 5.435538 3.965634 3.467149 6.259232 5.516109 4.893766 6.081503 1.823051 2.352804 4.699362 4.209723 4.197035 3.879762 4.534160 3.819525 3.976494 3.019811 6.561390 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5.296627 5.943796 3.818161 4.130619 2.851829 3.720444 3.752995 3.860464 5.623722 6.560401 5.200424 1.767035 2.209106 2.266408 4.233447 3.674321 5.086052 4.844594 4.775526 1.563407 4.542328 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:.1637,-.2881,-2.0468;-3.4466,2.6918,-.0392;1.4868,.6642,2.127;-.019,-1.441,.4473;.075,-1.054,-.4539;3.6061,.7631,-.8723;2.8623,1.3445,-1.1367;.8174,-1.9164,.6299;3.3685,-.108,-1.2537;-2.6875,2.0955,-.0492;-2.7032,1.6224,.8181;.5127,.7316,2.0748;.2683,-.0262,1.4965;1.3561,2.1952,-1.6251;.8327,2.5563,-.864;1.3506,2.8748,-2.31;-.0723,2.9567,.5305;.1494,2.1946,1.113;-1.0019,2.7928,.2744;2.539,-2.3931,.9412;2.8912,-1.58,1.3657;2.8138,-3.1364,1.4913;2.6425,-1.734,-1.8105;2.6096,-2.0964,-.9049;1.7463,-1.3894,-1.9717;-3.8373,-2.0191,-1.1033;-3.4036,-2.041,-.2219;-3.5209,-2.8093,-1.5581;3.2439,.1537,1.7539;4.0261,.3846,2.2699;3.4274,.4509,.8269;-2.5356,.2324,-2.1359;-2.628,.8919,-1.4172;-3.0046,-.5637,-1.8063;-2.535,-1.8377,1.3266;-1.5931,-1.8099,1.0317;-2.6008,-2.5816,1.9386;-2.4466,.7667,2.3314;-1.4947,.888,2.4769;.5643,.6016,-1.9475;-2.5322,-.1727,2.0628;-.8056,-.1273,-2.1383; 0.3937465 0.2498603 0.2367084 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 8.61D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 876 875 875 876 876 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75651835910 -1070.78253618680 -0.026017827696 -1070.78263969075 -0.000103503953 -1070.78265792801 -0.000018237262 -1070.78266758762 -0.000009659613 -1070.78266767179 -0.000000084165 -1070.78266768393 -0.000000012146 -1070.78266768452 -0.000000000590 -1070.78266768 8 1.066989645527e+03 -5.118017736883e+03 1.686791957944e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.91387 1.93112 1.94899 1.97119 2.00174 2.02086 2.03504 2.05729 2.07277 2.08435 2.10498 2.12874 2.15134 2.16639 2.18518 2.20509 2.21626 2.22543 2.22894 2.24126 2.26901 2.27829 2.28450 2.28637 2.30907 2.31084 2.32472 2.34363 2.36109 2.37190 2.39060 2.42932 2.70587 2.72861 2.73222 2.73595 2.74042 2.75016 2.76234 2.76857 2.77541 2.78270 2.80619 2.82536 2.83441 2.84065 2.85000 2.86191 2.87466 2.88490 2.90397 2.91071 2.92334 2.94128 2.95295 2.97303 3.00036 3.02141 3.08217 3.09486 3.11501 3.12817 3.14606 3.15983 3.18224 3.18511 3.18632 3.20965 3.21490 3.22133 3.22523 3.23923 3.24770 3.26312 3.26998 3.27048 3.28872 3.29103 3.29900 3.30415 3.31985 3.32538 3.33031 3.33370 3.34573 3.35665 3.35797 3.37330 3.37653 3.38876 3.39279 3.39729 3.40485 3.41820 3.42072 3.42781 3.43244 3.44301 3.44592 3.44880 3.45673 3.45844 3.46723 3.47718 3.48609 3.49143 3.49655 3.49850 3.50519 3.51555 3.52624 3.53302 3.53767 3.54309 3.54644 3.55131 3.56127 3.56492 3.57084 3.58668 3.59562 3.60146 3.60343 3.61800 3.62407 3.63524 3.64720 3.67240 3.68893 3.72115 3.78840 3.80404 3.81407 3.82300 3.86554 3.87442 3.89843 3.92337 3.94331 3.96596 3.99528 4.00195 4.01997 4.02195 4.03816 4.04384 4.06034 4.06294 4.07725 4.08290 4.11749 4.13349 4.13714 4.14208 4.15140 4.15357 4.16954 4.17186 4.18112 4.19329 4.20220 4.20936 4.21209 4.21756 4.22591 4.22939 4.25796 4.25960 4.26376 4.27889 4.29604 4.30609 4.31642 4.32205 4.35644 4.36379 4.36808 4.37401 4.39005 4.39423 4.41165 4.42332 4.42946 4.44824 4.46356 4.49157 4.64429 4.64685 4.64965 4.65332 4.65777 4.66552 4.71925 4.72876 4.75077 4.75705 4.78164 4.79024 4.80975 4.83827 4.85035 4.86165 4.86793 4.87385 4.88221 4.88293 4.88624 4.89862 4.90870 4.93454 4.93653 4.94362 4.95947 5.00529 5.02810 5.03749 5.03958 5.04961 5.05227 5.05866 5.06052 5.06477 5.13246 5.14780 5.15234 5.17157 5.17716 5.18854 5.19592 5.20236 5.21338 5.23370 5.23688 5.23781 5.24087 5.24670 5.26134 5.26385 5.27167 5.27628 5.28244 5.28816 5.29239 5.29906 5.30412 5.31026 5.32033 5.33631 5.33755 5.34557 5.35328 5.36084 5.36379 5.37080 5.37544 5.37634 5.38410 5.38878 5.39737 5.40244 5.40783 5.41753 5.42003 5.42308 5.42509 5.43484 5.43660 5.44121 5.44746 5.45301 5.45580 5.46448 5.46972 5.49732 5.50087 5.50542 5.51375 5.52066 5.53956 5.54591 5.55962 5.57208 5.57323 5.57844 5.58500 5.58687 5.58893 5.59227 5.59409 5.59697 5.59898 5.60103 5.60791 5.61214 5.61810 5.62538 5.64063 5.64992 5.67176 5.67876 5.69260 5.69721 5.70591 5.71505 5.72012 5.73003 5.74278 5.75872 5.76000 5.77947 5.78707 5.80125 5.80423 5.81446 5.83948 5.85011 5.86559 5.89458 5.92545 5.93276 5.93924 5.96318 5.96508 5.99073 6.00786 6.04013 6.93558 6.94446 6.95585 6.96413 6.96964 6.97890 6.99233 6.99420 6.99773 6.99966 7.00773 7.01793 7.02428 7.02799 7.03426 7.04792 7.05694 7.06121 7.06473 7.08018 7.08417 7.10790 7.11811 7.12288 7.14630 7.15380 7.17278 7.19772 14.36652 14.37151 14.37232 14.37800 14.38081 14.38522 14.38814 14.39022 14.39265 14.39538 14.39695 14.39967 14.40043 14.40605 14.40949 14.41185 14.41595 14.41844 14.42312 14.42778 14.42981 14.43110 14.44219 14.44500 14.44869 14.45242 14.45565 14.46025 14.46828 14.47372 14.48035 14.48257 14.48912 14.49185 14.49929 14.49962 14.50647 14.50878 14.52373 14.53374 14.57024 14.60121 14.67081 14.67405 14.67659 14.67895 14.68170 14.68667 14.68961 14.69051 14.70141 14.70584 14.71115 14.71712 14.71980 14.74138 15.05569 15.05643 15.05849 15.06068 15.07014 15.07364 15.07933 15.08122 15.08301 15.08407 15.08803 15.09150 15.12704 15.14476 50.01106 50.02378 50.02731 50.03935 50.04134 50.04897 50.05644 50.06486 50.07608 50.07765 50.09514 50.10022 50.11196 50.14871 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 -0.914668 0.302498 0.414098 -0.881516 0.476235 -0.850016 0.431518 0.421078 0.406190 -0.790657 0.493041 -0.912484 0.491660 -0.802742 0.500650 0.306220 -0.890672 0.465204 0.412178 -0.727891 0.422403 0.320605 -0.755720 0.381782 0.357096 -0.777338 0.477210 0.288956 -0.765358 0.312934 0.476472 -0.878155 0.441548 0.447244 -0.794595 0.493876 0.290831 -0.779221 0.346307 0.431313 0.431392 0.480491 -0.00000 1.3956 -4.2495 5.8151 7.3363 -105.0779 -77.0084 -106.1601 -1.2264 15.1880 -22.1685 -8.9958 19.0737 -10.0779 -1.2264 15.1880 -22.1685 44.0835 -68.5096 27.7274 -37.5912 7.5965 109.9802 41.9257 -11.1698 2.3155 -21.0956 -3671.5344 -1465.1315 -1554.7939 -220.5907 288.8653 -9.1475 -225.3780 90.5935 -137.4489 -637.6186 -833.1852 -406.4826 -100.4169 65.6574 125.3732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF102 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7826677 RMSD=6.150e-09 Dipole=1.7390027,2.2593553,-0.4495301 Quadrupole=-9.5893679,20.9687234,-11.3793555,10.2772188,8.9363862,-5.9095419 PG=C01 [X(H28O14)] 0 -1.9356860783 -0.1875738904 0.7315527382 0 -0.086692045 -3.3621407961 -2.7964658963 0 2.5223931599 0.2481034841 0.8505061404 0 -0.0322591093 1.4595073825 -0.3852815414 0 -0.7219713451 0.8988671902 0.0398211963 0 0.3174481897 -0.0687550758 3.7719706638 0 0.0643897462 -0.8571438447 3.2470409028 0 0.2004786836 2.150445967 0.2684623699 0 -0.3551008649 0.6006613653 3.5266958235 0 -0.0869375022 -2.622909483 -2.1757806539 0 0.5651009371 -1.970899643 -2.530699041 0 2.2526636424 -0.0603861427 -0.037337251 0 1.4312822112 0.4531027654 -0.2107278659 0 -0.5031119659 -2.1351526008 2.1176261766 0 0.1762922859 -2.4144060135 1.4512447715 0 -0.9303450382 -2.9420419532 2.429891577 0 1.3559109744 -2.6675235566 0.2395153173 0 1.7176011169 -1.7564539053 0.1483165437 0 0.8398380916 -2.7975736037 -0.5811172773 0 0.7711017607 3.08505255 1.713756001 0 1.4943344342 2.5078633485 2.0442033227 0 1.1219266311 3.9832381659 1.6853363628 0 -1.5379075516 1.8207375039 2.7563334691 0 -0.821537095 2.3739237253 2.3910566218 0 -1.8051303519 1.2437053836 2.0191013238 0 -2.5824582098 0.714770095 -3.5883694847 0 -1.6698273344 1.0532110254 -3.4539368881 0 -3.1606041272 1.4225799148 -3.2782409823 0 2.4616158558 1.0565742239 2.5327307447 0 3.2005276265 1.1515578334 3.1462370076 0 1.7433070483 0.5954277013 3.0354659471 0 -2.5314266231 -1.3426009788 -1.6924663256 0 -1.694107758 -1.8099175937 -1.8937143044 0 -2.5844006471 -0.625874647 -2.360198533 0 0.0326949923 1.4460553369 -3.0790381574 0 0.0036389652 1.5729001892 -2.1002722101 0 0.3557140548 2.2785296799 -3.4462416506 0 1.7642483538 -0.7369868669 -2.8882479085 0 2.171206669 -0.5885664015 -2.0197839134 0 -1.4766882721 -0.9042976586 1.2190075035 0 1.2127462435 0.0603716235 -3.0361946645 0 -2.2122506945 -0.5922793951 -0.1248062224