Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF129 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0477,.6876,-1.527;1.0116,2.2339,2.5137;-4.7461,.5659,.4343;3.3774,1.4183,.8282;3.2076,1.2168,-.114;2.5579,-2.113,-2.2283;2.7456,-1.1646,-2.1039;2.6452,2.0094,1.0975;2.4796,-2.4674,-1.3167;1.2847,2.8981,1.8737;.4708,3.085,1.3683;-3.8074,.3794,.3393;-3.7391,-.5997,.2155;-2.3292,2.115,-1.3182;-2.8904,1.4946,-.8154;-1.5236,1.6003,-1.5233;-3.5869,-2.2808,.0485;-3.8419,-2.6319,.9073;-2.6198,-2.454,-.0105;2.1153,-3.0598,.3355;2.2725,-2.2826,.9038;1.151,-3.0973,.2587;-.1817,-.2305,1.0142;.6741,-.3438,1.4794;-.7942,.2781,1.5934;-.8817,-2.6267,-.0757;-.676,-2.4478,-1.014;-.6638,-1.7806,.3755;2.7523,.666,-1.751;3.0355,1.2356,-2.4736;1.7715,.7604,-1.7096;-.0757,-1.842,-2.6265;.9019,-1.9975,-2.5764;-.3545,-2.1209,-3.504;-1.2118,3.4077,.7578;-1.5993,4.2823,.857;-1.6341,3.0061,-.042;2.3296,-.7588,1.921;2.5292,-.7818,2.8617;2.8062,.0321,1.552;-2.0649,1.235,2.3283;-1.8024,2.0847,1.9274;-.0146,.42,-.5795;-2.7678,.9132,1.7299;-.1037,-.1476,-2.0163; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372101/Gau-85394.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372101/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF129/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 15-agua/ CONF129 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 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 4 4 4 5 6 6 6 7 8 9 10 11 12 12 12 13 14 14 14 17 17 19 20 20 21 23 23 23 23 24 25 26 26 27 29 29 32 32 32 35 35 35 38 38 41 41 16 31 43 45 10 12 5 8 40 29 7 9 33 29 10 20 11 35 13 15 44 17 15 16 37 18 19 26 21 22 38 24 25 28 43 38 41 27 28 32 30 31 33 34 45 36 37 42 39 40 42 44 1.8172 1.735 0.9866 0.9798 0.9619 0.9618 0.9783 0.9788 1.6648 1.7862 0.9748 0.9812 1.6961 1.8643 1.8009 1.7926 0.9761 1.8188 0.9892 1.8488 1.8165 1.6963 0.976 0.9777 1.7047 0.9622 0.9843 1.7479 0.9756 0.968 1.833 0.9807 0.9845 1.7445 1.7295 1.7628 1.7523 0.9771 0.9833 1.8242 0.9627 0.9862 0.9912 0.962 1.8011 0.9617 0.9896 1.862 0.962 0.9944 0.9755 0.9776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 16 16 31 31 43 5 5 8 7 7 9 2 2 8 3 3 3 13 13 15 15 15 16 13 13 18 9 9 21 24 24 24 25 25 28 23 19 19 27 5 5 5 7 7 30 27 27 27 33 33 34 11 11 11 36 36 37 21 21 21 24 24 39 25 25 42 35 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 31 43 45 43 45 45 8 40 40 9 33 33 8 11 11 13 15 44 15 44 44 16 37 37 18 19 19 21 22 22 25 28 43 28 43 43 38 27 28 28 7 30 31 30 31 31 33 34 45 34 45 45 36 37 42 37 42 42 24 39 40 39 40 40 42 44 44 41 146.9626 94.57 107.1897 100.0878 97.8612 103.8026 105.0412 100.813 97.2689 104.3777 98.5099 97.8983 99.2409 103.8904 120.0753 105.7668 115.3885 115.2111 118.9908 110.314 90.9751 104.311 100.4323 95.5182 104.4778 105.5698 104.4606 103.9345 98.1734 103.7494 108.8791 108.1941 113.3437 120.1633 114.0756 91.3471 164.916 103.1265 96.7847 103.6802 118.5017 115.5046 100.6907 116.097 95.6395 105.5108 103.1642 127.9253 90.4484 106.651 98.3845 125.2543 119.9692 126.4485 87.5089 106.2844 116.9679 94.818 91.5763 121.9538 118.0481 116.4546 99.7804 106.4051 96.2104 94.8742 103.2221 164.2333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 4 6 4 6 10 12 12 1 17 20 23 26 23 1 6 14 4 1 12 1 4 6 4 6 10 12 12 1 17 20 23 26 23 1 6 14 4 1 12 1 5 7 8 9 11 13 15 16 19 21 25 27 28 31 33 37 40 43 44 45 5 7 8 9 11 13 15 16 19 21 25 27 28 31 33 37 40 43 44 45 29 29 10 20 35 17 14 14 26 38 41 32 26 29 32 35 38 23 41 32 29 29 10 20 35 17 14 14 26 38 41 32 26 29 32 35 38 23 41 32 3 3 1 1 1 1 2 11 11 1 2 2 3 2 2 5 1 3 1 3 3 3 1 1 1 1 2 11 11 1 2 2 3 2 2 5 1 3 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.6278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.5811 183.5771 174.0968 187.2536 179.5964 172.2342 169.0612 175.3482 173.9611 185.805 168.6218 182.0401 179.1717 169.9227 176.6202 171.735 178.7259 167.8645 185.1382 185.9581 179.7608 169.5939 175.5573 170.3042 178.077 181.7492 185.5389 179.8217 174.8443 170.039 176.8497 173.7913 171.0879 181.8596 186.9854 183.2943 173.1874 177.633 193.8784 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 31 31 43 43 45 45 16 16 16 31 31 31 45 45 45 16 16 16 43 43 43 45 45 45 16 16 16 31 31 31 43 43 43 5 5 40 40 8 8 8 40 40 40 5 5 5 8 8 8 7 7 33 33 9 9 9 33 33 33 7 7 7 9 9 9 2 2 2 8 8 8 3 3 13 13 44 44 3 3 15 15 44 44 3 3 13 13 15 15 15 15 15 16 16 16 13 13 18 18 9 9 9 22 22 22 25 28 43 24 24 25 25 43 43 24 24 28 28 43 43 23 23 23 19 19 19 28 28 28 11 36 37 25 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 26 26 26 26 26 26 35 35 35 41 41 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 10 10 10 10 29 29 29 29 29 29 38 38 38 38 38 38 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 17 17 17 17 17 17 41 41 41 41 41 41 35 35 35 35 35 35 26 26 26 26 38 38 38 38 38 38 24 24 24 26 26 26 26 26 26 41 41 41 41 41 41 38 38 38 32 32 32 32 32 32 42 42 42 42 42 15 37 15 37 15 37 24 25 28 24 25 28 24 25 28 5 7 30 5 7 30 5 7 30 27 33 34 27 33 34 27 33 34 2 11 2 11 7 30 31 7 30 31 21 24 39 21 24 39 21 22 21 22 5 30 31 5 30 31 27 34 45 27 34 45 36 37 42 36 37 42 16 37 16 37 16 37 18 19 18 19 18 19 25 42 25 42 25 42 11 36 42 11 36 42 27 28 27 28 24 39 40 24 39 40 38 38 38 19 27 19 27 19 27 42 44 42 44 42 44 21 39 40 33 34 45 33 34 45 41 41 41 35 35 -153.6489 -53.2786 -43.8277 56.5425 61.1721 161.5423 -148.3235 -21.0159 102.1722 3.0877 130.3953 -106.4166 103.1857 -129.5068 -6.3186 79.6215 -161.144 -42.6433 -34.3112 84.9233 -156.576 -139.227 -19.9925 98.5082 -83.3036 173.6373 57.4328 115.8391 12.7801 -103.4244 15.3388 -87.7203 156.0752 116.4219 6.062 14.4414 -95.9184 -127.7112 86.6107 -26.648 -28.6143 -174.2924 72.4488 25.969 -68.0778 171.7742 132.1044 38.0576 -82.0904 -2.8148 102.8997 -102.4521 3.2623 18.5211 166.5333 -84.6974 117.0156 -94.9722 13.7971 -105.1386 116.7172 -14.1289 0.0324 -138.1119 91.042 115.8609 -93.6399 -1.9829 -136.344 14.1552 105.8122 -161.3247 101.6616 -31.3525 -128.3662 81.1764 -15.8373 -68.2451 -177.7939 159.0578 49.509 56.6521 -52.8967 169.5073 -94.3304 47.0255 143.1878 -72.9468 23.2155 101.5439 -105.1304 14.1009 -3.606 149.7197 -91.0491 -82.8543 22.5203 168.1923 -86.4331 83.3219 -155.3462 -17.1993 -17.3572 103.9747 -117.8783 -177.9821 49.8446 -49.8734 150.0781 -104.8591 22.689 127.7517 -95.5362 9.5265 91.5272 -165.075 -138.2592 -34.8614 -36.8468 66.5509 -31.8719 -159.1045 86.9489 -178.4168 -53.5354 83.5951 82.4021 -152.7165 -15.5859 -89.638 147.755 36.7395 39.1263 -57.383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1459.4037914238 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.04D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00138 0.00198 0.00272 0.00323 0.00339 0.00354 0.00404 0.00408 0.00458 0.00475 0.00562 0.00597 0.00713 0.00756 0.00813 0.00827 0.00868 0.00932 0.01033 0.01091 0.01252 0.01392 0.01578 0.01686 0.01798 0.01919 0.02149 0.02170 0.02498 0.02651 0.02799 0.02909 0.03004 0.03099 0.03269 0.03346 0.03434 0.03529 0.03679 0.03707 0.03751 0.03831 0.03926 0.04027 0.04115 0.04161 0.04443 0.04528 0.04584 0.04638 0.04758 0.04857 0.04955 0.05035 0.05048 0.05133 0.05313 0.05370 0.05470 0.05501 0.05621 0.05682 0.05757 0.05869 0.05903 0.05993 0.06010 0.06062 0.06161 0.06184 0.06205 0.06385 0.06476 0.06503 0.06700 0.06752 0.06840 0.06865 0.06903 0.07159 0.07221 0.07270 0.07447 0.07630 0.07698 0.07969 0.08176 0.08387 0.08789 0.08831 0.08998 0.09656 0.09950 0.10600 0.10810 0.11384 0.12203 0.13240 0.37214 0.40058 0.41773 0.42952 0.43622 0.44660 0.45601 0.46310 0.46742 0.47966 0.48084 0.48605 0.48785 0.49375 0.49639 0.50322 0.50525 0.50740 0.51078 0.51296 0.51536 0.52117 0.52685 0.54559 0.54938 0.55053 0.55101 0.55116 0.55157 0.55294 -1.71283397e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.40738 3.31825 1.86360 1.85056 1.82573 1.82372 1.85294 1.85194 3.30196 3.41010 1.84821 1.85737 3.34604 3.52234 3.45588 3.42745 1.85084 3.41571 1.86625 3.47928 3.43281 3.30604 1.85027 1.85503 3.29824 1.82393 1.86197 3.36990 1.84961 1.84169 3.45494 1.85092 1.86024 3.31734 3.32405 3.42925 3.36547 1.85148 1.85918 3.43881 1.82432 1.86627 1.86603 1.82283 3.45700 1.82293 1.86940 3.57253 1.82335 1.86921 1.84530 1.85251 2.45147 1.66946 1.93605 1.77114 1.72525 1.82658 1.83742 1.77420 1.66649 1.82816 1.72241 1.67781 1.70601 1.81431 2.11272 1.85101 2.03194 2.06591 2.00880 1.99115 1.50803 1.82320 1.78111 1.71529 1.92812 1.88596 1.83580 1.81076 1.74499 1.82458 1.89918 1.96038 1.99325 2.17511 1.94622 1.45350 2.85251 1.79054 1.67141 1.82808 2.02087 2.02437 1.75999 2.06025 1.66446 1.84877 1.83411 2.22956 1.45243 1.86832 1.72602 2.26442 2.18634 2.16470 1.39124 1.86093 2.10470 1.60620 1.49104 2.13146 2.08058 2.11036 1.74437 1.85769 1.73945 1.67233 1.81219 2.87236 3.06949 2.95536 3.18330 3.05625 3.16619 3.08727 3.03197 2.99459 3.04936 3.06744 3.26985 3.00533 3.22217 3.10283 2.89349 3.07143 2.98060 3.09688 2.97883 3.27000 3.24088 3.15272 2.89978 3.04813 2.99067 3.13313 3.15452 3.20828 3.18822 3.12997 2.99096 3.06259 3.09013 2.96073 3.19398 3.29256 3.21610 3.09206 3.12485 3.36723 -2.70090 -0.90136 -0.75141 1.04813 1.12070 2.92024 -2.52342 -0.34598 1.82187 0.00205 2.17949 -1.93584 1.79142 -2.31433 -0.14648 1.36428 -2.89045 -0.78627 -0.59920 1.42925 -2.74975 -2.45129 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-0.00011 -0.00025 -0.00023 0.00001 0.00112 -0.00011 0.00027 -0.00018 0.00019 0.00014 -0.00030 -0.00004 -0.00012 0.00003 0.00018 -0.00044 0.00000 -0.00002 0.00018 -0.00004 0.00011 0.00041 -0.00049 0.00017 -0.00021 -0.00021 0.00002 -0.00004 0.00010 0.00004 0.00042 -0.00016 -0.00012 -0.00015 0.00008 -0.00009 0.00018 0.00001 -0.00026 -0.00006 0.00010 0.00008 0.00014 -0.00042 0.00064 -0.00002 -0.00017 0.00008 -0.00011 -0.00020 0.00027 -0.00015 0.00013 0.00006 -0.00014 0.00032 -0.00007 0.00024 -0.00020 -0.00015 -0.00016 0.00018 -0.00041 -0.00011 0.00028 0.00012 0.00035 0.00023 0.00036 0.00028 0.00012 0.00009 -0.00006 0.00038 0.00008 0.00016 -0.00021 0.00014 0.00024 -0.00019 -0.00014 0.00024 0.00019 0.00034 -0.00008 -0.00000 -0.00014 -0.00001 0.00007 -0.00002 0.00011 0.00014 0.00017 0.00008 -0.00040 -0.00016 0.00022 -0.00026 -0.00019 -0.00030 -0.00004 -0.00014 -0.00022 -0.00032 0.00020 -0.00019 -0.00012 0.00047 0.00008 0.00015 0.00037 -0.00002 0.00005 -0.00024 0.00021 0.00007 -0.00026 0.00019 0.00005 -0.00025 0.00020 0.00006 0.00012 -0.00004 -0.00007 0.00004 -0.00012 -0.00014 -0.00015 -0.00031 -0.00034 0.00089 0.00077 0.00083 0.00071 -0.00034 -0.00049 -0.00025 -0.00024 -0.00040 -0.00015 -0.00018 -0.00022 -0.00025 -0.00024 -0.00028 -0.00031 0.00006 0.00010 0.00020 0.00023 0.00038 0.00053 0.00044 0.00007 0.00023 0.00013 -0.00001 -0.00010 -0.00026 -0.00008 -0.00017 -0.00033 -0.00044 -0.00149 -0.00073 -0.00043 -0.00148 -0.00072 -0.00004 -0.00008 0.00016 0.00011 0.00024 0.00019 -0.00001 0.00008 -0.00028 -0.00019 -0.00010 -0.00000 -0.00008 -0.00020 0.00010 -0.00001 0.00003 -0.00009 0.00086 0.00028 0.00007 0.00090 0.00032 0.00011 -0.00025 -0.00016 -0.00028 -0.00019 0.00031 -0.00000 0.00019 0.00008 -0.00023 -0.00003 -0.00043 -0.00125 -0.00098 0.00060 0.00063 -0.00033 -0.00031 0.00002 0.00005 -0.00049 -0.00052 0.00045 0.00041 0.00008 0.00004 0.00082 0.00118 0.00108 0.00031 0.00039 0.00028 0.00015 0.00023 0.00011 0.00008 -0.00043 -0.00041 0.00020 -0.00008 3.40760 3.31833 1.86353 1.85059 1.82572 1.82372 1.85295 1.85194 3.30151 3.41022 1.84820 1.85741 3.34624 3.52240 3.45624 3.42731 1.85089 3.41524 1.86627 3.47961 3.43314 3.30591 1.85024 1.85505 3.29784 1.82394 1.86200 3.36974 1.84961 1.84172 3.45517 1.85092 1.86016 3.31737 3.32452 3.42902 3.36585 1.85153 1.85917 3.43816 1.82433 1.86625 1.86604 1.82284 3.45706 1.82294 1.86949 3.57164 1.82334 1.86924 1.84536 1.85249 2.45173 1.66917 1.93596 1.77135 1.72515 1.82655 1.83730 1.77425 1.66664 1.82813 1.72230 1.67756 1.70579 1.81432 2.11384 1.85090 2.03221 2.06573 2.00898 1.99129 1.50773 1.82316 1.78099 1.71532 1.92831 1.88552 1.83580 1.81074 1.74517 1.82454 1.89928 1.96079 1.99276 2.17527 1.94601 1.45329 2.85252 1.79050 1.67151 1.82811 2.02129 2.02420 1.75987 2.06009 1.66453 1.84869 1.83429 2.22957 1.45217 1.86825 1.72612 2.26450 2.18648 2.16428 1.39188 1.86091 2.10453 1.60628 1.49093 2.13126 2.08085 2.11020 1.74450 1.85775 1.73931 1.67265 1.81212 2.87260 3.06928 2.95521 3.18314 3.05643 3.16578 3.08716 3.03225 2.99470 3.04971 3.06766 3.27021 3.00561 3.22229 3.10292 2.89343 3.07182 2.98068 3.09704 2.97862 3.27014 3.24112 3.15253 2.89964 3.04837 2.99086 3.13347 3.15444 3.20828 3.18808 3.12996 2.99103 3.06257 3.09024 2.96088 3.19415 3.29264 3.21570 3.09190 3.12507 3.36696 -2.70110 -0.90166 -0.75145 1.04799 1.12048 2.91992 -2.52322 -0.34617 1.82175 0.00252 2.17957 -1.93569 1.79178 -2.31435 -0.14643 1.36404 -2.89024 -0.78619 -0.59946 1.42945 -2.74969 -2.45154 -0.42263 1.68141 -1.45727 3.00032 0.91755 2.10370 0.27811 -1.80467 0.32160 -1.50399 2.69642 1.71177 -0.19871 -0.05663 -1.96710 -2.19834 1.54426 -0.44729 -0.49320 -3.03378 1.25786 0.32341 -1.18976 2.91156 2.17438 0.66121 -1.52065 -0.17378 1.69684 -1.90887 -0.03825 0.43385 3.00838 -1.36310 2.12368 -1.58497 0.32673 -1.78227 2.06084 -0.32691 0.05242 -2.38765 1.50778 2.29786 -1.22357 0.23082 -2.13277 0.62900 2.08339 -2.79549 1.73157 -0.58080 -2.33693 1.40876 -0.34737 -1.05876 -3.05505 2.94473 0.94845 1.26285 -0.73343 2.94262 -1.59408 0.70548 2.45197 -1.29577 0.45071 1.64887 -1.80394 0.32034 -0.20025 2.63013 -1.52878 -1.55343 0.29681 2.67531 -1.75764 1.58649 -2.54215 -0.12674 -0.21697 1.93758 -1.93020 -2.93566 0.86709 -0.74931 2.65729 -1.79011 0.28769 2.12348 -1.65293 0.18285 1.53329 -2.92834 -2.29687 -0.47531 -0.69967 1.12189 -0.63814 -2.81986 1.43699 -3.13995 -0.93111 1.44675 1.41195 -2.66239 -0.28454 -1.61888 2.48111 0.54904 0.76906 -0.95038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.001786 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.083030e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 4 4 4 5 6 6 6 7 8 9 10 11 12 12 12 13 14 14 14 17 17 19 20 20 21 23 23 23 23 24 25 26 26 27 29 29 32 32 32 35 35 35 38 38 41 41 16 31 43 45 10 12 5 8 40 29 7 9 33 29 10 20 11 35 13 15 44 17 15 16 37 18 19 26 21 22 38 24 25 28 43 38 41 27 28 32 30 31 33 34 45 36 37 42 39 40 42 44 1.8031 1.7559 0.9862 0.9793 0.9661 0.9651 0.9805 0.98 1.7473 1.8045 0.978 0.9829 1.7706 1.8639 1.8288 1.8137 0.9794 1.8075 0.9876 1.8412 1.8166 1.7495 0.9791 0.9816 1.7454 0.9652 0.9853 1.7833 0.9788 0.9746 1.8283 0.9795 0.9844 1.7555 1.759 1.8147 1.7809 0.9798 0.9838 1.8197 0.9654 0.9876 0.9875 0.9646 1.8294 0.9647 0.9892 1.8905 0.9649 0.9891 0.9765 0.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 16 16 31 31 43 5 5 8 7 7 9 2 2 8 3 3 3 13 13 15 15 15 16 13 13 18 9 9 21 24 24 24 25 25 28 23 19 19 27 5 5 5 7 7 30 27 27 27 33 33 34 11 11 11 36 36 37 21 21 21 24 24 39 25 25 42 35 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 31 43 45 43 45 45 8 40 40 9 33 33 8 11 11 13 15 44 15 44 44 16 37 37 18 19 19 21 22 22 25 28 43 28 43 43 38 27 28 28 7 30 31 30 31 31 33 34 45 34 45 45 36 37 42 37 42 42 24 39 40 39 40 40 42 44 44 41 140.4589 95.6528 110.9276 101.4789 98.8494 104.6555 105.2762 101.6543 95.4831 104.7458 98.6866 96.1315 97.7474 103.9521 121.0497 106.0549 116.4218 118.3679 115.0955 114.0845 86.4039 104.4616 102.05 98.279 110.4734 108.0577 105.1835 103.7486 99.9806 104.5407 108.8148 112.3213 114.2047 124.6245 111.5101 83.2797 163.4365 102.5901 95.7649 104.7411 115.7874 115.9878 100.8401 118.0434 95.3663 105.927 105.0867 127.7445 83.2183 107.0466 98.8938 129.7418 125.2683 124.0284 79.7121 106.6237 120.5905 92.0285 85.4304 122.1236 119.2086 120.9146 99.9448 106.4376 99.6632 95.8176 103.8307 164.5741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 4 6 4 6 10 12 12 1 17 20 23 26 23 1 6 14 4 1 12 1 4 6 4 6 10 12 12 1 17 20 23 26 23 1 6 14 4 1 12 5 7 8 9 11 13 15 16 19 21 25 27 28 31 33 37 40 43 44 45 5 7 8 9 11 13 15 16 19 21 25 27 28 31 33 37 40 43 44 29 29 10 20 35 17 14 14 26 38 41 32 26 29 32 35 38 23 41 32 29 29 10 20 35 17 14 14 26 38 41 32 26 29 32 35 38 23 41 3 3 1 1 1 1 2 11 11 1 2 2 3 2 2 5 1 3 1 3 3 3 1 1 1 1 2 11 11 1 2 2 3 2 2 5 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.8687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.3296 182.3897 175.1104 181.4093 176.8875 173.7188 171.5771 174.7157 175.7513 187.3486 172.1927 184.6165 177.7789 165.7846 175.9802 170.776 177.4381 170.6746 187.357 185.6886 180.6375 166.1451 174.645 171.3529 179.5151 180.7407 183.8212 182.6715 179.3339 171.3696 175.4736 177.0515 169.6374 183.0017 188.6496 184.269 177.1619 179.041 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 31 31 43 43 45 45 16 16 16 31 31 31 45 45 45 16 16 16 43 43 43 45 45 45 16 16 16 31 31 31 43 43 43 5 5 40 40 8 8 8 40 40 40 5 5 5 8 8 8 7 7 33 33 9 9 9 33 33 33 7 7 7 9 9 9 2 2 2 8 8 8 3 3 13 13 44 44 3 3 15 15 44 44 3 3 13 13 15 15 15 15 15 16 16 16 13 13 18 18 9 9 9 22 22 22 25 28 43 24 24 25 25 43 43 24 24 28 28 43 43 23 23 23 19 19 19 28 28 28 11 36 37 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 26 26 26 26 26 26 35 35 35 41 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 10 10 10 10 29 29 29 29 29 29 38 38 38 38 38 38 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 17 17 17 17 17 17 41 41 41 41 41 41 35 35 35 35 35 35 26 26 26 26 38 38 38 38 38 38 24 24 24 26 26 26 26 26 26 41 41 41 41 41 41 38 38 38 32 32 32 32 32 32 42 42 42 42 15 37 15 37 15 37 24 25 28 24 25 28 24 25 28 5 7 30 5 7 30 5 7 30 27 33 34 27 33 34 27 33 34 2 11 2 11 7 30 31 7 30 31 21 24 39 21 24 39 21 22 21 22 5 30 31 5 30 31 27 34 45 27 34 45 36 37 42 36 37 42 16 37 16 37 16 37 18 19 18 19 18 19 25 42 25 42 25 42 11 36 42 11 36 42 27 28 27 28 24 39 40 24 39 40 38 38 38 19 27 19 27 19 27 42 44 42 44 42 44 21 39 40 33 34 45 33 34 45 41 41 41 35 -154.7504 -51.6444 -43.0524 60.0536 64.2114 167.3175 -144.5814 -19.8233 104.3855 0.1174 124.8755 -110.9157 102.6406 -132.6013 -8.3924 78.1673 -165.6106 -45.0497 -34.3319 81.8902 -157.5489 -140.4485 -24.2264 96.3345 -83.502 171.9081 52.5754 120.5308 15.9409 -103.3918 18.4353 -86.1546 154.5127 98.0263 -11.4294 -3.2917 -112.7474 -125.9366 88.5079 -25.6136 -28.244 -173.7995 72.079 18.5401 -68.1553 166.8346 124.5964 37.901 -87.1091 -9.9603 97.2163 -109.3818 -2.2052 24.836 172.3372 -78.1248 121.6737 -90.8251 18.7129 -102.1159 118.0831 -18.7157 3.0084 -136.7926 86.4086 131.6824 -70.0201 13.2671 -122.174 36.1235 119.4107 -160.1674 99.2162 -33.2864 -133.9028 80.7026 -19.9138 -60.6621 -175.0459 168.737 54.3533 72.3617 -42.0221 168.6047 -91.3224 40.4152 140.4882 -74.2438 25.8291 94.424 -103.3741 18.3505 -11.525 150.6769 -87.5985 -88.9907 17.0153 153.2995 -100.6945 90.8816 -145.6542 -7.2728 -12.4359 111.0282 -110.5904 -168.1762 49.7523 -42.8762 152.2167 -102.6021 16.5028 121.684 -94.7075 10.4737 87.8788 -167.7517 -131.6264 -27.257 -40.0922 64.2772 -36.6098 -161.6335 82.2719 -179.924 -53.3712 82.8767 80.8902 -152.557 -16.309 -92.7596 142.1818 31.4813 44.0522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0499803760 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 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1126,-.1073,1.5878;.5527,2.8152,-1.3279;4.6204,-1.5328,-.0307;-2.2022,3.0521,-.1519;-2.3296,2.4417,.6049;-3.6964,-1.2651,.9788;-3.4021,-.3903,1.3023;-1.2419,3.2472,-.1673;-3.4899,-1.2589,.0178;.5166,3.4692,-.6177;1.2326,3.1956,-.008;3.6886,-1.2853,-.0738;3.2004,-2.1034,-.3338;2.605,.1412,2.0994;3.007,-.4013,1.3904;1.6392,-.0053,2.0025;2.2541,-3.5097,-.767;2.5264,-3.8473,-1.6293;1.3187,-3.2237,-.8855;-2.9195,-1.3612,-1.7008;-2.6329,-.448,-1.9055;-2.0893,-1.8556,-1.5741;.2766,.1012,-1.1202;-.4141,.598,-1.6055;1.1554,.4922,-1.3299;-.3342,-2.5632,-.9943;-.6655,-2.6648,-.0779;-.0599,-1.6206,-1.0583;-2.5216,1.1562,1.8567;-2.6697,1.4638,2.7597;-1.619,.7555,1.8514;-1.3813,-2.5909,1.5935;-2.2876,-2.2193,1.4687;-1.4551,-3.3063,2.2364;2.6732,2.5878,.8988;3.3852,3.1379,1.2468;2.6852,1.7467,1.4195;-2.0065,1.2467,-2.1857;-2.0806,1.6861,-3.0415;-2.1684,1.9407,-1.4998;2.8599,.9944,-1.4491;2.8854,1.6587,-.7339;.0109,.0057,.616;3.2304,.1878,-1.0331;-.4436,-1.0232,1.6906; 0.3092331 0.2581307 0.1959445 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.09D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 524 524 524 525 MxSgAt= 45 MxSgA2= 45. 1 2.57922736e+00 -3.94247364e-02 2.65063328e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000502218 0.001242094 -0.000790020 -0.000865937 -0.002682741 0.003019446 -0.003257561 0.000867497 0.000203121 0.002736875 0.000902479 0.000872118 -0.000115771 -0.000545876 -0.002821000 0.000997818 -0.001828242 -0.001754511 0.000977379 0.003395787 0.000239097 -0.001233159 0.001922724 0.000680143 0.000294814 -0.001007125 0.001783848 0.003072191 0.001813167 -0.001055499 -0.003290309 0.000904421 -0.001158132 0.002498718 0.001925404 -0.000158469 -0.000219258 -0.000573067 -0.000298543 -0.001385401 0.001966501 -0.001612451 -0.001967819 -0.001908220 0.001616082 0.002965154 -0.001725143 -0.000691059 -0.001586307 0.000061398 -0.002151025 -0.001712512 -0.001727237 0.002712222 0.002926644 -0.000548965 -0.000266319 0.002254518 -0.002111160 -0.001169229 0.000522328 0.002907895 0.002537085 -0.004679740 -0.000457422 -0.000552480 -0.000690826 -0.000634373 -0.000505890 0.000779805 -0.000266083 0.000687859 0.000339956 0.000285980 0.000359665 0.000486923 -0.002024172 0.000675144 0.000572972 0.000041292 -0.002141112 0.000480292 0.001592319 0.000909937 0.001691110 -0.001642777 0.000915103 0.001380318 0.001588682 -0.002019899 -0.002272324 0.000229905 0.000046320 -0.001024500 0.000355480 0.001660836 0.000297073 -0.000456850 -0.000843983 -0.001111505 -0.000773009 -0.002445123 0.002222513 -0.001374556 0.001643994 -0.000998943 0.003042652 0.000337916 -0.000492833 0.000208594 -0.000798985 -0.000137846 -0.001655151 -0.001662111 0.000855736 -0.000341249 0.002856006 0.000052308 -0.000520215 0.000465539 0.000412225 -0.000388862 0.002892453 0.001368794 0.002423370 -0.000786974 -0.000282163 -0.000504999 0.001036543 -0.002125919 -0.001081857 -0.001791864 -0.000233612 -0.000898290 -0.000675799 0.004679740 0.001580744 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22886123756 -1147.22886275215 -0.000001514590 -1147.22886275053 0.000000001625 -1147.22886277167 -0.000000021138 -1147.22886277186 -0.000000000196 -1147.22886277182 0.000000000043 -1147.22886277 6 1.143310775979e+03 -5.617848878076e+03 1.873784932259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51978.600S Thu Jul 18 11:11:27 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.809113 0.295892 0.342195 -0.815328 0.414869 -0.777723 0.377108 0.409871 0.407632 -0.673410 0.394785 -0.789415 0.450363 -0.761254 0.390284 0.396304 -0.757809 0.314595 0.444746 -0.743746 0.396214 0.341076 -0.874944 0.433890 0.427199 -0.769656 0.390682 0.389186 -0.764330 0.341343 0.416373 -0.811702 0.421968 0.356768 -0.795759 0.340958 0.422809 -0.790627 0.343333 0.419877 -0.730627 0.368854 0.417335 0.381152 0.417781 -0.00000 -19.12937 -19.12912 -19.12849 -19.12848 -19.12693 -19.12457 -19.12273 -19.12084 -19.11963 -19.11736 -19.11619 -19.11468 -19.11300 -19.11273 -19.11255 -1.03056 -1.02393 -1.02185 -1.02032 -1.01771 -1.01370 -1.01142 -1.00888 -1.00728 -1.00405 -0.99906 -0.99455 -0.99393 -0.99111 -0.98860 -0.54549 -0.54430 -0.53954 -0.53918 -0.53720 -0.53502 -0.53222 -0.53172 -0.52971 -0.52682 -0.52493 -0.52376 -0.52109 -0.52048 -0.51935 -0.45032 -0.43821 -0.42690 -0.42398 -0.41992 -0.41079 -0.40659 -0.39985 -0.39636 -0.39050 -0.38749 -0.38433 -0.37838 -0.37451 -0.36513 -0.33171 -0.32996 -0.32900 -0.32794 -0.32705 -0.32423 -0.32310 -0.32144 -0.32062 -0.31905 -0.31844 -0.31752 -0.31481 -0.31439 -0.31361 -0.00197 0.02662 0.02936 0.04139 0.05555 0.06608 0.07138 0.07418 0.08015 0.09251 0.10060 0.10404 0.10731 0.11557 0.11739 0.12032 0.12795 0.13160 0.13574 0.13842 0.14425 0.14905 0.15343 0.15852 0.16040 0.16507 0.16864 0.17490 0.17958 0.18284 0.18377 0.18713 0.19475 0.20245 0.20406 0.20602 0.20918 0.21251 0.21962 0.22278 0.22519 0.23036 0.23101 0.23613 0.24093 0.24327 0.24593 0.24926 0.25309 0.25824 0.26197 0.26434 0.26672 0.26857 0.27712 0.27788 0.27899 0.28395 0.28499 0.28849 0.29010 0.29393 0.29679 0.29871 0.30103 0.30360 0.30714 0.31417 0.32143 0.32813 0.33699 0.34486 0.35665 0.36473 0.37521 0.37830 0.39056 0.40791 0.42120 0.43472 0.44565 0.44881 0.46103 0.46940 0.48360 0.49725 0.50367 0.51271 0.51686 0.53103 0.53516 0.53627 0.54205 0.54333 0.55337 0.56136 0.56749 0.56828 0.58111 0.58975 0.59139 0.59693 0.60373 0.60998 0.61662 0.61747 0.62274 0.63739 0.64675 0.64856 0.66215 0.66738 0.67513 0.67854 0.68380 0.68619 0.70341 0.71318 0.73689 0.75719 0.93570 0.95062 0.95176 0.96341 0.97463 0.97604 0.98020 0.99150 0.99648 1.00131 1.00699 1.01185 1.02130 1.02658 1.03379 1.03610 1.04211 1.04843 1.05270 1.05595 1.06108 1.06449 1.06830 1.07099 1.07842 1.08530 1.08988 1.09464 1.09630 1.10252 1.10603 1.11001 1.11433 1.12103 1.12221 1.13082 1.14102 1.14717 1.16739 1.16952 1.17576 1.18101 1.18809 1.21545 1.22519 1.24016 1.25123 1.26949 1.27525 1.27650 1.28405 1.29248 1.29564 1.31105 1.31517 1.32090 1.32840 1.33696 1.34391 1.34934 1.35506 1.35908 1.36954 1.37369 1.37972 1.38863 1.39675 1.40417 1.41881 1.42456 1.43292 1.43636 1.44395 1.44870 1.45599 1.46032 1.46653 1.48066 1.49171 1.49760 1.49943 1.52005 1.52571 1.54498 1.54813 1.55753 1.56991 1.57170 1.58836 1.59439 1.60122 1.61286 1.61326 1.62143 1.62845 1.63288 1.64489 1.65103 1.66968 1.67354 1.68482 1.69570 1.70221 1.70978 1.72949 1.73523 1.74725 1.75405 1.75743 1.76555 1.78274 1.78949 1.79770 1.81304 1.81881 1.82166 1.82848 1.84734 1.86251 1.90343 2.03070 2.03515 2.04701 2.05372 2.06073 2.06787 2.09558 2.16165 2.19687 2.20254 2.24224 2.24645 2.28588 2.29237 2.30295 2.32112 2.33149 2.33612 2.34690 2.36072 2.38122 2.39583 2.41210 2.43303 2.43991 2.44943 2.47257 2.48130 2.50344 2.53777 2.53881 2.56370 2.57137 2.57840 2.58565 2.60201 2.60298 2.69215 2.70488 2.70677 2.71120 2.71842 2.72247 2.73494 2.74281 2.74835 2.76170 2.77121 2.77913 2.78820 2.79382 2.80161 2.81424 2.83151 2.83937 2.85651 2.87170 2.88311 2.90970 2.95864 3.06812 3.07854 3.08161 3.08482 3.08834 3.09086 3.09821 3.10088 3.10598 3.10703 3.11183 3.11621 3.11925 3.12730 3.12998 3.13713 3.14130 3.14664 3.15285 3.15402 3.16018 3.16584 3.16827 3.17159 3.17670 3.19550 3.20009 3.20360 3.21376 3.22644 3.28668 3.29866 3.30520 3.30784 3.31341 3.32322 3.32733 3.34417 3.34692 3.35095 3.36126 3.36573 3.37099 3.38157 3.42805 3.68903 3.69822 3.70084 3.70769 3.71700 3.72218 3.72999 3.73403 3.74506 3.75440 3.75919 3.76469 3.79158 3.80361 3.82200 3.91307 3.92050 3.92728 3.92989 3.93148 3.93349 3.93778 3.94464 3.94681 3.95880 3.96085 3.96579 3.96702 3.99725 4.00920 4.99538 5.00530 5.01491 5.02021 5.02352 5.03352 5.03880 5.04695 5.05641 5.06407 5.07798 5.08941 5.13427 5.17743 5.22815 5.37306 5.38136 5.39160 5.39798 5.42873 5.43867 5.44710 5.45470 5.46777 5.47335 5.48548 5.49216 5.53362 5.54050 5.55183 5.64984 5.66379 5.67005 5.67358 5.67526 5.68114 5.68487 5.69895 5.72363 5.73074 5.74570 5.74960 5.77758 5.78605 5.81328 49.87693 49.89044 49.90003 49.90337 49.91013 49.92058 49.92604 49.93123 49.93844 49.94503 49.95148 49.95937 49.96379 49.96835 50.00207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.825488 0.302787 0.345423 -0.805890 0.413921 -0.775426 0.378339 0.397339 0.405767 -0.691800 0.408097 -0.773449 0.433637 -0.773731 0.393890 0.401276 -0.760637 0.321115 0.438077 -0.768963 0.403419 0.351173 -0.883687 0.423646 0.434420 -0.785735 0.414724 0.393789 -0.751246 0.340213 0.401808 -0.802089 0.396832 0.366488 -0.792392 0.351475 0.415021 -0.768861 0.345597 0.401475 -0.728864 0.358099 0.436358 0.384499 0.429554 -0.00000 2.73295252e+00 -6.18996405e-01 5.12627321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9465 -1.5733 1.3030 7.2406 -113.6852 -113.6236 -94.5189 -6.6354 -10.0517 -0.2040 -6.4093 -6.3477 12.7570 -6.6354 -10.0517 -0.2040 244.5326 -89.8120 -3.3462 67.2191 13.6392 19.3169 -52.0174 14.3424 29.2868 57.3940 -3411.0850 -2990.9195 -1113.1458 -246.4619 4.7689 189.6032 55.8476 -117.9509 -56.1913 -958.1875 -827.1657 -480.0585 122.2597 -74.8552 -130.9175 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.2288628 4.008E-9 1.687E-5 -1.1349688,-8.0393829,9.1743517,5.3260095,-4.3141112,-5.0649357 C01 [X(H30O15)] -2.7240928 0.8303736 -0.0690723 0.000000197 0.000002795 0.000063471 0.000003651 0.000014195 0.000005552 -0.000007200 -0.000014644 0.000008554 0.000019014 -0.000033895 0.000017145 -0.000011409 0.000011925 -0.000025228 0.000024605 0.000011523 -0.000007656 -0.000008524 -0.000006814 -0.000009527 -0.000023433 0.000024947 0.000005442 -0.000016251 -0.000004711 0.000011813 0.000017550 -0.000007620 -0.000030493 -0.000008161 0.000016806 -0.000000624 0.000008928 -0.000013806 -0.000006046 -0.000010063 0.000001736 0.000005995 -0.000033480 0.000010201 0.000008187 0.000017590 0.000008012 -0.000002133 0.000016755 -0.000020561 -0.000006266 0.000002200 -0.000009817 0.000006835 0.000000350 -0.000005438 0.000011004 -0.000005647 0.000010526 0.000004404 0.000012882 -0.000000388 -0.000000991 -0.000000287 -0.000003218 -0.000001972 0.000001807 0.000001076 0.000003324 -0.000029483 -0.000005722 0.000056847 0.000003794 0.000011280 -0.000032777 0.000023250 -0.000019444 -0.000022368 0.000013073 -0.000022119 0.000012194 -0.000002442 0.000004779 -0.000025413 0.000005839 0.000023957 0.000008608 -0.000007040 -0.000014694 0.000008737 -0.000010653 0.000006832 -0.000009258 0.000011637 0.000004355 -0.000015374 -0.000003977 -0.000005603 0.000032022 -0.000001492 -0.000006527 -0.000012395 -0.000002606 -0.000008533 0.000001080 0.000004947 -0.000001398 0.000037176 -0.000006667 0.000005130 -0.000004260 -0.000019818 -0.000029678 -0.000026531 0.000001543 0.000001473 -0.000000588 0.000005615 0.000006004 -0.000005646 0.000008119 0.000035135 -0.000004977 -0.000017698 -0.000022556 -0.000001387 0.000014478 0.000028595 -0.000016628 0.000002493 0.000011593 -0.000058194 0.000016367 0.000019388 0.000022153 -0.000010351 -0.000015075 -0.000003810 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0033,.5551,-1.4933;.869,1.9268,2.3608;-4.7927,.6296,.518;3.3777,1.5061,.7614;3.1816,1.2879,-.1742;2.6601,-2.0947,-2.1828;2.7941,-1.1307,-2.0866;2.6186,2.0464,1.0651;2.513,-2.4195,-1.2669;1.18,2.7451,1.9521;.3984,3.0773,1.4643;-3.8515,.4325,.4362;-3.7898,-.5372,.2595;-2.3049,2.0783,-1.2464;-2.8882,1.4988,-.7148;-1.5145,1.5266,-1.432;-3.5894,-2.2415,-.0809;-3.9576,-2.7743,.6347;-2.6246,-2.4414,-.0815;2.0192,-3.0101,.3754;2.1959,-2.2455,.9604;1.0505,-3.0174,.2681;-.1521,-.2843,1.1144;.7063,-.3727,1.5776;-.7416,.2973,1.6466;-.8512,-2.6263,-.1161;-.6363,-2.4483,-1.0553;-.6547,-1.7825,.3499;2.7128,.7121,-1.8189;2.9557,1.2887,-2.5541;1.7281,.753,-1.7563;-.0253,-1.9599,-2.6984;.9536,-2.0816,-2.6552;-.3137,-2.2899,-3.5577;-1.1898,3.562,.7503;-1.5769,4.4442,.8001;-1.6082,3.1128,-.0254;2.4367,-.7455,1.9776;2.7352,-.7896,2.894;2.8784,.0436,1.5769;-2.0138,1.3425,2.3255;-1.7527,2.1964,1.9301;-.0204,.2781,-.5471;-2.7301,1.0215,1.7383;-.1319,-.2735,-1.9974; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF129 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0033,.5551,-1.4933;.869,1.9268,2.3608;-4.7927,.6296,.518;3.3777,1.5061,.7614;3.1816,1.2879,-.1742;2.6601,-2.0947,-2.1828;2.7941,-1.1307,-2.0866;2.6186,2.0464,1.0651;2.513,-2.4195,-1.2669;1.18,2.7451,1.9521;.3984,3.0773,1.4643;-3.8515,.4325,.4362;-3.7898,-.5372,.2595;-2.3049,2.0783,-1.2464;-2.8882,1.4988,-.7148;-1.5145,1.5266,-1.432;-3.5894,-2.2415,-.0809;-3.9576,-2.7743,.6347;-2.6246,-2.4414,-.0815;2.0192,-3.0101,.3754;2.1959,-2.2455,.9604;1.0505,-3.0174,.2681;-.1521,-.2843,1.1144;.7063,-.3727,1.5776;-.7416,.2973,1.6466;-.8512,-2.6263,-.1161;-.6363,-2.4483,-1.0553;-.6547,-1.7825,.3499;2.7128,.7121,-1.8189;2.9557,1.2887,-2.5541;1.7281,.753,-1.7563;-.0253,-1.9599,-2.6984;.9536,-2.0816,-2.6552;-.3137,-2.2899,-3.5577;-1.1898,3.562,.7503;-1.5769,4.4442,.8001;-1.6082,3.1128,-.0254;2.4367,-.7455,1.9776;2.7352,-.7896,2.894;2.8784,.0436,1.5769;-2.0138,1.3425,2.3255;-1.7527,2.1964,1.9301;-.0204,.2781,-.5471;-2.7301,1.0215,1.7383;-.1319,-.2735,-1.9974; Optimization 15-agua/ CONF129 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 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF129/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 4 4 4 5 6 6 6 7 8 9 10 11 12 12 12 13 14 14 14 17 17 19 20 20 21 23 23 23 23 24 25 26 26 27 29 29 32 32 32 35 35 35 38 38 41 41 16 31 43 45 10 12 5 8 40 29 7 9 33 29 10 20 11 35 13 15 44 17 15 16 37 18 19 26 21 22 38 24 25 28 43 38 41 27 28 32 30 31 33 34 45 36 37 42 39 40 42 44 1.8031 1.7559 0.9862 0.9793 0.9661 0.9651 0.9805 0.98 1.7473 1.8045 0.978 0.9829 1.7706 1.8639 1.8288 1.8137 0.9794 1.8075 0.9876 1.8412 1.8166 1.7495 0.9791 0.9816 1.7454 0.9652 0.9853 1.7833 0.9788 0.9746 1.8283 0.9795 0.9844 1.7555 1.759 1.8147 1.7809 0.9798 0.9838 1.8197 0.9654 0.9876 0.9875 0.9646 1.8294 0.9647 0.9892 1.8905 0.9649 0.9891 0.9765 0.9803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 16 16 31 31 43 5 5 8 7 7 9 2 2 8 3 3 3 13 13 15 15 15 16 13 13 18 9 9 21 24 24 24 25 25 28 23 19 19 27 5 5 5 7 7 30 27 27 27 33 33 34 11 11 11 36 36 37 21 21 21 24 24 39 25 25 42 35 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 24 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 31 43 45 43 45 45 8 40 40 9 33 33 8 11 11 13 15 44 15 44 44 16 37 37 18 19 19 21 22 22 25 28 43 28 43 43 38 27 28 28 7 30 31 30 31 31 33 34 45 34 45 45 36 37 42 37 42 42 24 39 40 39 40 40 42 44 44 41 140.4589 95.6528 110.9276 101.4789 98.8494 104.6555 105.2762 101.6543 95.4831 104.7458 98.6866 96.1315 97.7474 103.9521 121.0497 106.0549 116.4218 118.3679 115.0955 114.0845 86.4039 104.4616 102.05 98.279 110.4734 108.0577 105.1835 103.7486 99.9806 104.5407 108.8148 112.3213 114.2047 124.6245 111.5101 83.2797 163.4365 102.5901 95.7649 104.7411 115.7874 115.9878 100.8401 118.0434 95.3663 105.927 105.0867 127.7445 83.2183 107.0466 98.8938 129.7418 125.2683 124.0284 79.7121 106.6237 120.5905 92.0285 85.4304 122.1236 119.2086 120.9146 99.9448 106.4376 99.6632 95.8176 103.8307 164.5741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 4 6 4 6 10 12 12 1 17 20 23 26 23 1 6 14 4 1 12 1 4 6 4 6 10 12 12 1 17 20 23 26 23 1 6 14 4 1 12 1 5 7 8 9 11 13 15 16 19 21 25 27 28 31 33 37 40 43 44 45 5 7 8 9 11 13 15 16 19 21 25 27 28 31 33 37 40 43 44 45 29 29 10 20 35 17 14 14 26 38 41 32 26 29 32 35 38 23 41 32 29 29 10 20 35 17 14 14 26 38 41 32 26 29 32 35 38 23 41 32 3 3 1 1 1 1 2 11 11 1 2 2 3 2 2 5 1 3 1 3 3 3 1 1 1 1 2 11 11 1 2 2 3 2 2 5 1 3 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.8687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.3296 182.3897 175.1104 181.4093 176.8875 173.7188 171.5771 174.7157 175.7513 187.3486 172.1927 184.6165 177.7789 165.7846 175.9802 170.776 177.4381 170.6746 187.357 185.6886 180.6375 166.1451 174.645 171.3529 179.5151 180.7407 183.8212 182.6715 179.3339 171.3696 175.4736 177.0515 169.6374 183.0017 188.6496 184.269 177.1619 179.041 192.9278 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 31 31 43 43 45 45 16 16 16 31 31 31 45 45 45 16 16 16 43 43 43 45 45 45 16 16 16 31 31 31 43 43 43 5 5 40 40 8 8 8 40 40 40 5 5 5 8 8 8 7 7 33 33 9 9 9 33 33 33 7 7 7 9 9 9 2 2 2 8 8 8 3 3 13 13 44 44 3 3 15 15 44 44 3 3 13 13 15 15 15 15 15 16 16 16 13 13 18 18 9 9 9 22 22 22 25 28 43 24 24 25 25 43 43 24 24 28 28 43 43 23 23 23 19 19 19 28 28 28 11 36 37 25 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 26 26 26 26 26 26 35 35 35 41 41 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 10 10 10 10 29 29 29 29 29 29 38 38 38 38 38 38 20 20 20 20 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 14 14 14 14 14 14 17 17 17 17 17 17 41 41 41 41 41 41 35 35 35 35 35 35 26 26 26 26 38 38 38 38 38 38 24 24 24 26 26 26 26 26 26 41 41 41 41 41 41 38 38 38 32 32 32 32 32 32 42 42 42 42 42 15 37 15 37 15 37 24 25 28 24 25 28 24 25 28 5 7 30 5 7 30 5 7 30 27 33 34 27 33 34 27 33 34 2 11 2 11 7 30 31 7 30 31 21 24 39 21 24 39 21 22 21 22 5 30 31 5 30 31 27 34 45 27 34 45 36 37 42 36 37 42 16 37 16 37 16 37 18 19 18 19 18 19 25 42 25 42 25 42 11 36 42 11 36 42 27 28 27 28 24 39 40 24 39 40 38 38 38 19 27 19 27 19 27 42 44 42 44 42 44 21 39 40 33 34 45 33 34 45 41 41 41 35 35 -154.7504 -51.6444 -43.0524 60.0536 64.2114 167.3175 -144.5814 -19.8233 104.3855 0.1174 124.8755 -110.9157 102.6406 -132.6013 -8.3924 78.1673 -165.6106 -45.0497 -34.3319 81.8902 -157.5489 -140.4485 -24.2264 96.3345 -83.502 171.9081 52.5754 120.5308 15.9409 -103.3918 18.4353 -86.1546 154.5127 98.0263 -11.4294 -3.2917 -112.7474 -125.9366 88.5079 -25.6136 -28.244 -173.7995 72.079 18.5401 -68.1553 166.8346 124.5964 37.901 -87.1091 -9.9603 97.2163 -109.3818 -2.2052 24.836 172.3372 -78.1248 121.6737 -90.8251 18.7129 -102.1159 118.0831 -18.7157 3.0084 -136.7926 86.4086 131.6824 -70.0201 13.2671 -122.174 36.1235 119.4107 -160.1674 99.2162 -33.2864 -133.9028 80.7026 -19.9138 -60.6621 -175.0459 168.737 54.3533 72.3617 -42.0221 168.6047 -91.3224 40.4152 140.4882 -74.2438 25.8291 94.424 -103.3741 18.3505 -11.525 150.6769 -87.5985 -88.9907 17.0153 153.2995 -100.6945 90.8816 -145.6542 -7.2728 -12.4359 111.0282 -110.5904 -168.1762 49.7523 -42.8762 152.2167 -102.6021 16.5028 121.684 -94.7075 10.4737 87.8788 -167.7517 -131.6264 -27.257 -40.0922 64.2772 -36.6098 -161.6335 82.2719 -179.924 -53.3712 82.8767 80.8902 -152.557 -16.309 -92.7596 142.1818 31.4813 44.0522 -54.4479 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00028 0.00055 0.00056 0.00072 0.00080 0.00107 0.00117 0.00137 0.00142 0.00147 0.00190 0.00207 0.00235 0.00240 0.00288 0.00293 0.00316 0.00339 0.00359 0.00387 0.00406 0.00425 0.00442 0.00468 0.00496 0.00516 0.00536 0.00559 0.00577 0.00637 0.00648 0.00668 0.00677 0.00721 0.00747 0.00775 0.00790 0.00805 0.00853 0.00875 0.00906 0.00921 0.00945 0.00981 0.01007 0.01019 0.01045 0.01048 0.01070 0.01076 0.01108 0.01125 0.01134 0.01147 0.01207 0.01219 0.01274 0.01284 0.01322 0.01336 0.01352 0.01388 0.01406 0.01446 0.01475 0.01510 0.01538 0.01590 0.01596 0.01615 0.01657 0.01672 0.01721 0.01745 0.01881 0.01897 0.01945 0.01994 0.02167 0.02403 0.02467 0.03314 0.03405 0.03534 0.03893 0.04089 0.04168 0.04530 0.04564 0.04668 0.04697 0.05081 0.05360 0.05534 0.05696 0.05862 0.07088 0.07550 0.30921 0.33528 0.36502 0.37837 0.39287 0.39512 0.40855 0.41598 0.42256 0.42983 0.43297 0.43545 0.44242 0.44764 0.45034 0.45664 0.45964 0.46030 0.46662 0.46907 0.47134 0.47427 0.47520 0.52590 0.52601 0.52652 0.52711 0.52809 0.52895 0.52928 Angle between quadratic step and forces= 72.88 degrees. 1 2 3 0.00147319 0.00000225 0.00000000 0.00000180 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3.40738 3.31825 1.86360 1.85056 1.82573 1.82372 1.85294 1.85194 3.30196 3.41010 1.84821 1.85737 3.34604 3.52234 3.45588 3.42745 1.85084 3.41571 1.86625 3.47928 3.43281 3.30604 1.85027 1.85503 3.29824 1.82393 1.86197 3.36990 1.84961 1.84169 3.45494 1.85092 1.86024 3.31734 3.32405 3.42925 3.36547 1.85148 1.85918 3.43881 1.82432 1.86627 1.86603 1.82283 3.45700 1.82293 1.86940 3.57253 1.82335 1.86921 1.84530 1.85251 2.45147 1.66946 1.93605 1.77114 1.72525 1.82658 1.83742 1.77420 1.66649 1.82816 1.72241 1.67781 1.70601 1.81431 2.11272 1.85101 2.03194 2.06591 2.00880 1.99115 1.50803 1.82320 1.78111 1.71529 1.92812 1.88596 1.83580 1.81076 1.74499 1.82458 1.89918 1.96038 1.99325 2.17511 1.94622 1.45350 2.85251 1.79054 1.67141 1.82808 2.02087 2.02437 1.75999 2.06025 1.66446 1.84877 1.83411 2.22956 1.45243 1.86832 1.72602 2.26442 2.18634 2.16470 1.39124 1.86093 2.10470 1.60620 1.49104 2.13146 2.08058 2.11036 1.74437 1.85769 1.73945 1.67233 1.81219 2.87236 3.06949 2.95536 3.18330 3.05625 3.16619 3.08727 3.03197 2.99459 3.04936 3.06744 3.26985 3.00533 3.22217 3.10283 2.89349 3.07143 2.98060 3.09688 2.97883 3.27000 3.24088 3.15272 2.89978 3.04813 2.99067 3.13313 3.15452 3.20828 3.18822 3.12997 2.99096 3.06259 3.09013 2.96073 3.19398 3.29256 3.21610 3.09206 3.12485 3.36723 -2.70090 -0.90136 -0.75141 1.04813 1.12070 2.92024 -2.52342 -0.34598 1.82187 0.00205 2.17949 -1.93584 1.79142 -2.31433 -0.14648 1.36428 -2.89045 -0.78627 -0.59920 1.42925 -2.74975 -2.45129 -0.42283 1.68135 -1.45738 3.00036 0.91761 2.10366 0.27822 -1.80453 0.32176 -1.50368 2.69676 1.71088 -0.19948 -0.05745 -1.96781 -2.19801 1.54475 -0.44704 -0.49295 -3.03337 1.25802 0.32359 -1.18953 2.91181 2.17462 0.66150 -1.52034 -0.17384 1.69674 -1.90907 -0.03849 0.43347 3.00785 -1.36353 2.12361 -1.58520 0.32660 -1.78226 2.06094 -0.32665 0.05251 -2.38748 1.50811 2.29829 -1.22208 0.23155 -2.13234 0.63047 2.08411 -2.79545 1.73165 -0.58096 -2.33704 1.40853 -0.34756 -1.05875 -3.05513 2.94502 0.94864 1.26295 -0.73342 2.94271 -1.59388 0.70538 2.45198 -1.29580 0.45080 1.64801 -1.80422 0.32028 -0.20115 2.62981 -1.52888 -1.55318 0.29697 2.67558 -1.75745 1.58618 -2.54214 -0.12693 -0.21705 1.93781 -1.93017 -2.93523 0.86834 -0.74833 2.65668 -1.79074 0.28803 2.12379 -1.65296 0.18280 1.53377 -2.92782 -2.29731 -0.47572 -0.69974 1.12185 -0.63896 -2.82104 1.43591 -3.14027 -0.93150 1.44647 1.41180 -2.66262 -0.28465 -1.61896 2.48154 0.54945 0.76886 -0.95029 -0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00003 -0.00001 0.00000 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1.44664 1.41305 -2.66144 -0.28424 -1.61983 2.47897 0.54593 0.77144 -0.94759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.008061 0.001474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.558753e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1453.5597871407 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0497218180 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.181503 0.000000 5.201173 6.093735 0.000000 4.168283 3.004732 8.220859 0.000000 3.518368 3.490372 8.031351 0.980531 0.000000 3.815148 6.326507 8.382102 4.706291 3.968475 0.000000 3.314012 5.730067 8.212324 3.924843 3.107601 0.978033 0.000000 3.950830 2.180408 7.565299 0.980006 1.558271 5.263034 4.478622 0.000000 3.898418 5.895125 8.115097 4.502412 3.922491 0.982878 1.553046 5.039187 0.000000 4.248719 0.966133 6.496583 2.789731 3.263598 6.535435 5.825666 1.828772 6.229882 0.000000 3.907076 1.532640 5.816760 3.440784 3.692308 6.720623 6.004673 2.480192 6.491973 0.979424 0.000000 4.312475 5.312259 0.965068 7.315694 7.111224 7.459673 7.278232 6.697921 7.179178 5.741281 5.110176 0.000000 4.318911 5.673741 1.560075 7.469937 7.219453 7.070497 7.014621 6.956408 6.752620 6.191749 5.661949 0.987580 0.000000 2.776490 4.807114 3.376564 6.053945 5.645899 6.553010 6.083071 5.439151 6.591071 4.776979 3.956466 2.816380 3.363578 0.000000 3.139643 4.874278 2.429507 6.437396 6.097484 6.771401 6.409762 5.813087 6.695540 5.021510 4.247537 1.841154 2.430542 0.979118 0.000000 1.803107 4.497403 3.918430 5.361408 4.867487 5.577132 5.104286 4.856727 5.640831 4.494150 3.801656 3.185786 3.506821 0.981641 1.549950 0.000000 4.766829 6.573705 3.170094 7.955723 7.636233 6.595070 6.782743 7.631386 6.219046 7.193496 6.824955 2.736107 1.749482 4.654986 3.857897 4.508789 0.000000 5.594753 6.955221 3.506725 8.493716 8.253732 7.224488 7.462717 8.165165 6.753477 7.654663 7.341945 3.214657 2.274532 5.460552 4.606967 5.360760 0.965184 0.000000 4.228214 6.103341 3.806701 7.233257 6.901348 5.697648 5.924588 6.996120 5.272546 6.746126 6.479538 3.167449 2.258359 4.678388 3.999519 4.336078 0.985312 1.549380 0.000000 4.501766 5.444006 7.724546 4.731821 4.486223 2.791581 3.192789 5.138387 1.813726 6.025960 6.392904 6.805857 6.314506 6.871628 6.752824 6.027827 5.679321 5.986997 4.700668 0.000000 4.320986 4.596697 7.569767 3.938351 3.839817 3.180841 3.299196 4.313955 2.256413 5.188598 5.640696 6.634520 6.264016 6.619805 6.532489 5.806787 5.878193 6.184671 4.935601 0.978769 0.000000 4.118412 5.371865 6.892442 5.110811 4.824176 3.073856 3.484820 5.360574 2.202754 6.004886 6.245128 5.996645 5.438792 6.286363 6.072512 5.487908 4.717265 5.027385 3.736341 0.974581 1.544920 0.000000 2.743824 2.735867 4.767129 3.973596 3.904656 4.696566 4.432071 3.620957 4.163201 3.413716 3.424315 3.828702 3.745345 3.973586 3.743142 3.408727 4.132082 4.572915 3.492314 3.562402 3.063204 3.103625 0.000000 3.284151 2.434667 5.689148 3.366367 3.457479 4.574210 4.284882 3.125996 3.942637 3.175782 3.465655 4.767055 4.688253 4.801054 4.655982 4.194934 4.969495 5.329926 4.257543 3.181907 2.471236 2.971105 0.979464 0.000000 3.237346 2.399885 4.218428 4.383332 4.437234 5.653148 5.336476 3.832587 5.144111 3.126956 3.010248 3.339837 3.451358 3.739686 3.409891 3.403903 4.188009 4.560777 3.745961 4.491874 3.945346 4.012403 0.984396 1.596966 0.000000 3.570441 5.461251 5.151500 5.977508 5.620400 4.108890 4.405482 5.938809 3.561564 6.103764 6.049074 4.320080 3.625042 5.052158 4.639445 4.406620 2.765275 3.199206 1.783277 2.937358 3.254020 1.979210 2.736463 3.220789 3.415701 0.000000 3.101800 5.751264 5.405944 5.920262 5.414084 3.501743 3.816718 5.940765 3.156465 6.270166 6.160505 4.567419 3.914836 4.828159 4.557076 4.088159 3.116559 3.740763 2.213976 3.068201 3.482103 2.218219 3.102428 3.611498 3.853564 0.979760 0.000000 3.048710 4.485972 4.792565 5.219614 4.941663 4.183342 4.272741 5.087880 3.613062 5.141234 5.095959 3.890084 3.374556 4.491880 4.109597 3.855459 3.001392 3.460248 2.121429 2.942357 2.951769 2.107047 1.755462 2.312371 2.452436 0.983834 1.555121 0.000000 2.733569 4.727073 7.861368 2.780389 1.804546 2.830821 1.863939 3.179110 3.186164 4.550082 4.661598 6.946551 6.940126 5.231816 5.762773 4.322408 7.173724 7.916413 6.438283 4.376168 4.091363 4.585602 4.219621 4.091433 4.910773 5.171787 4.667766 4.718866 0.000000 3.221890 5.377566 8.361259 3.349363 2.390618 3.416547 2.469455 3.713031 3.950148 5.057722 5.087936 7.484244 7.533462 5.477944 6.130158 4.615023 7.836922 8.629611 7.153154 5.285696 5.041793 5.489685 5.058769 4.989185 5.683309 5.980324 5.395763 5.558903 0.965387 0.000000 1.755941 4.366531 6.907133 3.102799 2.214056 3.026556 2.189499 3.228977 3.304589 4.245160 4.188451 6.003497 6.014621 4.275674 4.790730 3.349297 6.328461 7.105319 5.652894 4.334713 4.073128 4.332777 3.585007 3.664265 4.229364 4.556659 4.041058 4.067319 0.987586 1.559022 0.000000 2.788923 6.442141 6.306972 5.963515 5.215775 2.737766 3.001857 6.099531 2.950136 6.724337 6.548364 5.494430 4.994445 4.859193 4.908501 3.997094 4.430875 5.218722 3.719689 3.838070 4.289703 3.327979 4.166641 4.619371 4.948438 2.791801 1.819741 3.117667 3.925639 4.411445 3.364779 0.000000 3.034005 6.421386 7.102092 5.515471 4.740546 1.770647 2.148215 5.801101 2.114949 6.676471 6.625179 6.242344 5.777635 5.468783 5.598599 4.539464 5.224111 5.951733 4.422339 3.343904 3.826499 3.070893 4.320042 4.571446 5.199878 3.162443 2.285156 3.421574 3.405716 3.921400 3.072888 0.987458 0.000000 3.529332 7.362575 6.722792 6.833022 6.038706 3.281993 3.628531 6.983677 3.640648 7.611846 7.384767 5.989905 5.452197 5.328091 5.391192 4.530580 4.777048 5.575702 4.176976 4.629205 5.168387 4.126302 5.086926 5.575598 5.827657 3.499453 2.528027 3.955149 4.603836 4.950015 4.083266 0.964599 1.569706 0.000000 3.936855 3.083262 4.651271 5.008881 5.013549 7.444685 6.778006 4.110947 7.318318 2.779893 1.807518 4.120361 4.879003 2.726079 3.047559 3.001811 6.334799 6.915402 6.228305 7.323287 6.725637 6.967066 4.000414 4.445469 3.415074 6.257888 6.300058 5.386126 5.472972 5.768251 4.763174 6.613682 6.931233 7.319252 0.000000 4.783508 3.841305 4.997266 5.760366 5.792664 8.343092 7.649742 4.839578 8.252844 3.437240 2.492235 4.626035 5.477564 3.211782 3.562235 3.674065 7.037386 7.602735 7.020445 8.287235 7.681891 7.928518 4.948447 5.387073 4.314050 7.166493 7.199589 6.310675 6.260161 6.461651 5.575235 7.460504 7.805681 8.120007 0.964653 0.000000 3.360553 3.638303 4.074686 5.297114 5.127823 7.070389 6.452595 4.493532 7.009349 3.438016 2.499389 3.525586 4.261837 1.745351 2.172198 2.122094 5.709342 6.372848 5.646730 7.127960 6.644835 6.688328 3.867727 4.480595 3.387288 5.789544 5.738565 5.001370 5.258424 5.527290 4.437935 5.948284 6.360827 6.583449 0.989243 1.566896 0.000000 4.433925 3.121805 7.502322 2.726587 3.052895 4.379374 4.098000 2.942910 3.651615 3.710032 4.362610 6.580617 6.462535 6.391427 6.374929 5.692047 6.541285 6.841431 5.721153 2.805248 1.828274 3.163053 2.767623 1.814681 3.361360 4.327967 4.641202 3.644345 4.076076 4.994386 4.085315 5.422218 5.044474 6.370891 5.763037 6.665467 5.937975 0.000000 5.340425 3.338534 8.020544 3.198577 3.732235 5.242448 4.992646 3.376632 4.474262 3.974919 4.739002 7.135777 7.041363 7.125360 7.062784 6.491493 7.138553 7.337363 6.348965 3.433194 2.479846 3.833636 3.429192 2.454217 3.850464 5.029656 5.451206 4.353175 4.946476 5.835279 5.001993 6.345485 5.969672 7.291851 6.240047 7.097295 6.528186 0.964876 0.000000 4.237226 2.863322 7.765995 1.747323 2.169511 4.330764 3.848038 2.083458 3.779865 3.213018 3.920055 6.836980 6.821908 6.243220 6.373627 5.527251 7.057081 7.453779 6.261651 3.392172 2.466976 3.797845 3.083130 2.211661 3.629625 4.889301 5.048888 4.162125 3.464974 4.315301 3.596819 5.542898 5.111921 6.480633 5.441796 6.310201 5.667198 0.989141 1.565094 0.000000 4.389997 2.941604 3.390867 5.616137 5.765773 7.347431 6.978529 4.852104 6.895610 3.508137 3.093535 2.788357 3.310021 3.658533 3.167402 3.795075 4.595514 4.856472 4.526030 6.246027 5.697246 5.712427 2.753008 3.301564 1.780929 4.802619 5.262896 3.938984 6.317832 6.964934 5.568745 6.332422 6.733334 7.120198 2.843702 3.484006 2.970788 4.928235 5.236616 5.116765 0.000000 4.182952 2.670535 3.700035 5.306936 5.440735 7.402864 6.919351 4.458611 7.051444 2.983745 2.370773 3.122131 3.796435 3.226289 2.961596 3.436474 5.206910 5.589859 5.129857 6.614484 6.021788 6.148465 3.062815 3.573714 2.170039 5.315843 5.633128 4.419689 6.016622 6.565226 5.271567 6.456095 6.830101 7.232798 1.890501 2.522039 2.164484 5.119389 5.476037 5.119265 0.976492 0.000000 0.986177 3.459048 4.902300 3.842805 3.378156 3.935846 3.503785 3.562346 3.770018 3.711213 3.472295 3.958279 3.940019 2.991417 3.121271 2.138701 4.393527 5.120041 3.793969 3.977808 3.681422 3.559705 1.759011 2.337997 2.309320 3.051513 2.840934 2.335179 3.045758 3.729212 2.178326 3.104293 3.310740 3.967914 3.719516 4.646929 3.290681 3.668651 4.535956 3.601340 3.654931 3.580110 0.000000 4.258137 3.763022 2.428413 6.204314 6.219068 7.357942 7.055381 5.487398 6.954175 4.278462 3.753506 1.816566 2.395712 3.194661 2.504036 3.432733 3.833413 4.139161 3.913367 6.377013 5.961805 5.724239 2.956346 3.711918 2.118168 4.502843 4.922161 3.754561 6.509580 7.129133 5.670942 5.990670 6.519309 6.697129 3.130946 3.731602 2.956834 5.465780 5.872414 5.695388 0.980306 1.540198 3.621841 0.000000 0.979273 4.983695 5.372709 4.805747 4.091653 3.338599 3.050298 4.725047 3.483412 5.141200 4.846954 4.500744 4.306255 3.288928 3.519031 2.339139 4.415900 5.274268 3.818939 4.212615 4.249207 3.749585 3.111909 3.673366 3.738563 3.097186 2.423185 2.839121 3.015923 3.504820 2.138075 1.829365 2.209119 2.556042 4.835331 5.671951 4.187504 4.756147 5.693256 4.683851 4.984098 4.914571 1.555698 4.731081 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1126,-.1073,1.5878;.5527,2.8152,-1.3279;4.6204,-1.5328,-.0307;-2.2022,3.0521,-.1519;-2.3296,2.4417,.6049;-3.6964,-1.2651,.9788;-3.4021,-.3903,1.3023;-1.2419,3.2472,-.1673;-3.4899,-1.2589,.0178;.5166,3.4692,-.6177;1.2326,3.1956,-.008;3.6886,-1.2853,-.0738;3.2004,-2.1034,-.3338;2.605,.1412,2.0994;3.007,-.4013,1.3904;1.6392,-.0053,2.0025;2.2541,-3.5097,-.767;2.5264,-3.8473,-1.6293;1.3187,-3.2237,-.8855;-2.9195,-1.3612,-1.7008;-2.6329,-.448,-1.9055;-2.0893,-1.8556,-1.5741;.2766,.1012,-1.1202;-.4141,.598,-1.6055;1.1554,.4922,-1.3299;-.3342,-2.5632,-.9943;-.6655,-2.6648,-.0779;-.0599,-1.6206,-1.0583;-2.5216,1.1562,1.8567;-2.6697,1.4638,2.7597;-1.619,.7555,1.8514;-1.3813,-2.5909,1.5935;-2.2876,-2.2193,1.4687;-1.4551,-3.3063,2.2364;2.6732,2.5878,.8988;3.3852,3.1379,1.2468;2.6852,1.7467,1.4195;-2.0065,1.2467,-2.1857;-2.0806,1.6861,-3.0415;-2.1684,1.9407,-1.4998;2.8599,.9944,-1.4491;2.8854,1.6587,-.7339;.0109,.0057,.616;3.2304,.1878,-1.0331;-.4436,-1.0232,1.6906; 0.3092331 0.2581307 0.1959445 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.09D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 524 524 524 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22886277189 -1147.22886277 1 1.143310774535e+03 -5.617848872805e+03 1.873784928432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13740 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.64D+01 1.32D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.87D+00 1.46D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.04D-02 1.34D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.09D-05 5.34D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.91D-08 1.70D-05. 73 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.10D-10 5.27D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.20D-14 2.11D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.32D-15 2.88D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.24D-15 2.90D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 7.09D-16 1.93D-09. 2 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 7.66D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 763 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.886 -0.870 171.309 -0.607 -0.827 164.607 158.277 -0.962 158.625 -0.385 -0.725 153.514 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17102.300S Thu Jul 18 11:29:34 2024 -19.12937 -19.12912 -19.12849 -19.12848 -19.12693 -19.12457 -19.12273 -19.12084 -19.11963 -19.11736 -19.11619 -19.11468 -19.11300 -19.11273 -19.11255 -1.03056 -1.02393 -1.02185 -1.02032 -1.01771 -1.01370 -1.01142 -1.00888 -1.00728 -1.00405 -0.99906 -0.99455 -0.99393 -0.99111 -0.98860 -0.54549 -0.54430 -0.53954 -0.53918 -0.53720 -0.53502 -0.53222 -0.53172 -0.52971 -0.52682 -0.52493 -0.52376 -0.52109 -0.52048 -0.51935 -0.45032 -0.43821 -0.42690 -0.42398 -0.41992 -0.41079 -0.40659 -0.39985 -0.39636 -0.39050 -0.38749 -0.38433 -0.37838 -0.37451 -0.36513 -0.33171 -0.32996 -0.32900 -0.32794 -0.32705 -0.32423 -0.32310 -0.32144 -0.32062 -0.31905 -0.31844 -0.31752 -0.31481 -0.31439 -0.31361 -0.00197 0.02662 0.02936 0.04139 0.05555 0.06608 0.07138 0.07418 0.08015 0.09251 0.10060 0.10404 0.10731 0.11557 0.11739 0.12032 0.12795 0.13160 0.13574 0.13842 0.14425 0.14905 0.15343 0.15852 0.16040 0.16507 0.16864 0.17490 0.17958 0.18284 0.18377 0.18713 0.19475 0.20245 0.20406 0.20602 0.20918 0.21251 0.21962 0.22278 0.22519 0.23036 0.23101 0.23613 0.24093 0.24327 0.24593 0.24926 0.25309 0.25824 0.26197 0.26434 0.26672 0.26857 0.27712 0.27788 0.27899 0.28395 0.28499 0.28849 0.29010 0.29393 0.29679 0.29871 0.30103 0.30360 0.30714 0.31417 0.32143 0.32813 0.33699 0.34486 0.35665 0.36473 0.37521 0.37830 0.39056 0.40791 0.42120 0.43472 0.44565 0.44881 0.46103 0.46940 0.48360 0.49725 0.50367 0.51271 0.51686 0.53103 0.53516 0.53627 0.54205 0.54333 0.55337 0.56136 0.56749 0.56828 0.58111 0.58975 0.59139 0.59693 0.60373 0.60998 0.61662 0.61747 0.62274 0.63739 0.64675 0.64856 0.66215 0.66738 0.67513 0.67854 0.68380 0.68619 0.70341 0.71318 0.73689 0.75719 0.93570 0.95062 0.95176 0.96341 0.97463 0.97604 0.98020 0.99150 0.99648 1.00131 1.00699 1.01185 1.02130 1.02658 1.03379 1.03610 1.04211 1.04843 1.05270 1.05595 1.06108 1.06449 1.06830 1.07099 1.07842 1.08530 1.08988 1.09464 1.09630 1.10252 1.10603 1.11001 1.11433 1.12103 1.12221 1.13082 1.14102 1.14717 1.16739 1.16952 1.17576 1.18101 1.18809 1.21545 1.22519 1.24016 1.25123 1.26949 1.27525 1.27650 1.28405 1.29248 1.29564 1.31105 1.31517 1.32090 1.32840 1.33696 1.34391 1.34934 1.35506 1.35908 1.36954 1.37369 1.37972 1.38863 1.39675 1.40417 1.41881 1.42456 1.43292 1.43636 1.44395 1.44870 1.45599 1.46032 1.46653 1.48066 1.49171 1.49760 1.49943 1.52005 1.52571 1.54498 1.54813 1.55753 1.56991 1.57170 1.58836 1.59439 1.60122 1.61286 1.61326 1.62143 1.62845 1.63288 1.64489 1.65103 1.66968 1.67354 1.68482 1.69570 1.70221 1.70978 1.72949 1.73523 1.74725 1.75405 1.75743 1.76555 1.78274 1.78949 1.79770 1.81304 1.81881 1.82166 1.82848 1.84734 1.86251 1.90343 2.03070 2.03515 2.04701 2.05372 2.06073 2.06787 2.09558 2.16165 2.19687 2.20254 2.24224 2.24645 2.28588 2.29237 2.30295 2.32112 2.33149 2.33612 2.34690 2.36072 2.38122 2.39583 2.41210 2.43303 2.43991 2.44943 2.47257 2.48130 2.50344 2.53777 2.53881 2.56370 2.57137 2.57840 2.58565 2.60201 2.60298 2.69215 2.70488 2.70677 2.71120 2.71842 2.72247 2.73494 2.74281 2.74835 2.76170 2.77121 2.77913 2.78820 2.79382 2.80161 2.81424 2.83151 2.83937 2.85651 2.87170 2.88311 2.90970 2.95864 3.06812 3.07854 3.08161 3.08482 3.08834 3.09086 3.09821 3.10088 3.10598 3.10703 3.11183 3.11621 3.11925 3.12730 3.12998 3.13713 3.14130 3.14664 3.15285 3.15402 3.16018 3.16584 3.16827 3.17159 3.17670 3.19550 3.20009 3.20360 3.21376 3.22644 3.28668 3.29866 3.30520 3.30784 3.31341 3.32322 3.32733 3.34417 3.34692 3.35095 3.36126 3.36573 3.37099 3.38157 3.42805 3.68903 3.69822 3.70084 3.70769 3.71700 3.72218 3.72999 3.73403 3.74506 3.75440 3.75919 3.76469 3.79158 3.80361 3.82200 3.91307 3.92050 3.92728 3.92989 3.93148 3.93349 3.93778 3.94464 3.94681 3.95880 3.96085 3.96579 3.96702 3.99725 4.00920 4.99538 5.00530 5.01491 5.02021 5.02352 5.03352 5.03880 5.04695 5.05641 5.06407 5.07798 5.08941 5.13427 5.17743 5.22815 5.37306 5.38136 5.39160 5.39798 5.42873 5.43867 5.44710 5.45470 5.46777 5.47335 5.48548 5.49216 5.53362 5.54050 5.55183 5.64984 5.66379 5.67005 5.67358 5.67526 5.68114 5.68487 5.69895 5.72363 5.73074 5.74570 5.74960 5.77758 5.78605 5.81328 49.87693 49.89044 49.90003 49.90337 49.91013 49.92058 49.92604 49.93123 49.93844 49.94503 49.95148 49.95937 49.96379 49.96835 50.00207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.825488 0.302787 0.345422 -0.805890 0.413921 -0.775426 0.378339 0.397339 0.405767 -0.691800 0.408097 -0.773449 0.433637 -0.773731 0.393890 0.401276 -0.760636 0.321115 0.438077 -0.768964 0.403420 0.351173 -0.883687 0.423646 0.434420 -0.785735 0.414724 0.393789 -0.751246 0.340213 0.401808 -0.802088 0.396832 0.366488 -0.792392 0.351475 0.415021 -0.768861 0.345597 0.401475 -0.728864 0.358099 0.436358 0.384499 0.429554 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.040424 0.005370 0.008680 0.019084 0.005611 0.021436 -0.001445 -0.014371 -0.025621 0.022779 -0.009226 -0.038768 -0.025896 -0.021790 0.013734 -0.00000 2.73295276e+00 -6.18996503e-01 5.12627293e-01 1.71886253e+02 -8.69835998e-01 1.71308593e+02 -6.07336712e-01 -8.27236810e-01 1.64607425e+02 -5.2965 -0.0003 0.0011 0.0014 7.1628 10.2122 30.7635 38.0401 44.1972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4444 37.6058 44.1766 47.1863 52.0636 54.9908 57.4212 62.1457 66.6797 72.5690 74.0343 80.5967 85.3034 92.9639 100.5538 124.3405 133.1212 142.0708 152.6847 162.8811 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF129/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 15-agua/ CONF129 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 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1453.5597871407 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0497218180 PCM SMD-Coulomb. 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6.461651 5.575235 7.460504 7.805681 8.120007 0.964653 0.000000 3.360553 3.638303 4.074686 5.297114 5.127823 7.070389 6.452595 4.493532 7.009349 3.438016 2.499389 3.525586 4.261837 1.745351 2.172198 2.122094 5.709342 6.372848 5.646730 7.127960 6.644835 6.688328 3.867727 4.480595 3.387288 5.789544 5.738565 5.001370 5.258424 5.527290 4.437935 5.948284 6.360827 6.583449 0.989243 1.566896 0.000000 4.433925 3.121805 7.502322 2.726587 3.052895 4.379374 4.098000 2.942910 3.651615 3.710032 4.362610 6.580617 6.462535 6.391427 6.374929 5.692047 6.541285 6.841431 5.721153 2.805248 1.828274 3.163053 2.767623 1.814681 3.361360 4.327967 4.641202 3.644345 4.076076 4.994386 4.085315 5.422218 5.044474 6.370891 5.763037 6.665467 5.937975 0.000000 5.340425 3.338534 8.020544 3.198577 3.732235 5.242448 4.992646 3.376632 4.474262 3.974919 4.739002 7.135777 7.041363 7.125360 7.062784 6.491493 7.138553 7.337363 6.348965 3.433194 2.479846 3.833636 3.429192 2.454217 3.850464 5.029656 5.451206 4.353175 4.946476 5.835279 5.001993 6.345485 5.969672 7.291851 6.240047 7.097295 6.528186 0.964876 0.000000 4.237226 2.863322 7.765995 1.747323 2.169511 4.330764 3.848038 2.083458 3.779865 3.213018 3.920055 6.836980 6.821908 6.243220 6.373627 5.527251 7.057081 7.453779 6.261651 3.392172 2.466976 3.797845 3.083130 2.211661 3.629625 4.889301 5.048888 4.162125 3.464974 4.315301 3.596819 5.542898 5.111921 6.480633 5.441796 6.310201 5.667198 0.989141 1.565094 0.000000 4.389997 2.941604 3.390867 5.616137 5.765773 7.347431 6.978529 4.852104 6.895610 3.508137 3.093535 2.788357 3.310021 3.658533 3.167402 3.795075 4.595514 4.856472 4.526030 6.246027 5.697246 5.712427 2.753008 3.301564 1.780929 4.802619 5.262896 3.938984 6.317832 6.964934 5.568745 6.332422 6.733334 7.120198 2.843702 3.484006 2.970788 4.928235 5.236616 5.116765 0.000000 4.182952 2.670535 3.700035 5.306936 5.440735 7.402864 6.919351 4.458611 7.051444 2.983745 2.370773 3.122131 3.796435 3.226289 2.961596 3.436474 5.206910 5.589859 5.129857 6.614484 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5.372709 4.805747 4.091653 3.338599 3.050298 4.725047 3.483412 5.141200 4.846954 4.500744 4.306255 3.288928 3.519031 2.339139 4.415900 5.274268 3.818939 4.212615 4.249207 3.749585 3.111909 3.673366 3.738563 3.097186 2.423185 2.839121 3.015923 3.504820 2.138075 1.829365 2.209119 2.556042 4.835331 5.671951 4.187504 4.756147 5.693256 4.683851 4.984098 4.914571 1.555698 4.731081 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1126,-.1073,1.5878;.5527,2.8152,-1.3279;4.6204,-1.5328,-.0307;-2.2022,3.0521,-.1519;-2.3296,2.4417,.6049;-3.6964,-1.2651,.9788;-3.4021,-.3903,1.3023;-1.2419,3.2472,-.1673;-3.4899,-1.2589,.0178;.5166,3.4692,-.6177;1.2326,3.1956,-.008;3.6886,-1.2853,-.0738;3.2004,-2.1034,-.3338;2.605,.1412,2.0994;3.007,-.4013,1.3904;1.6392,-.0053,2.0025;2.2541,-3.5097,-.767;2.5264,-3.8473,-1.6293;1.3187,-3.2237,-.8855;-2.9195,-1.3612,-1.7008;-2.6329,-.448,-1.9055;-2.0893,-1.8556,-1.5741;.2766,.1012,-1.1202;-.4141,.598,-1.6055;1.1554,.4922,-1.3299;-.3342,-2.5632,-.9943;-.6655,-2.6648,-.0779;-.0599,-1.6206,-1.0583;-2.5216,1.1562,1.8567;-2.6697,1.4638,2.7597;-1.619,.7555,1.8514;-1.3813,-2.5909,1.5935;-2.2876,-2.2193,1.4687;-1.4551,-3.3063,2.2364;2.6732,2.5878,.8988;3.3852,3.1379,1.2468;2.6852,1.7467,1.4195;-2.0065,1.2467,-2.1857;-2.0806,1.6861,-3.0415;-2.1684,1.9407,-1.4998;2.8599,.9944,-1.4491;2.8854,1.6587,-.7339;.0109,.0057,.616;3.2304,.1878,-1.0331;-.4436,-1.0232,1.6906; 0.3092331 0.2581307 0.1959445 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.09D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 524 524 524 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22886277188 -1147.22886277 1 1.143310776670e+03 -5.617848873496e+03 1.873784926988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT247.700S Thu Jul 18 11:29:52 2024 -19.12937 -19.12912 -19.12849 -19.12848 -19.12693 -19.12457 -19.12273 -19.12084 -19.11963 -19.11736 -19.11619 -19.11468 -19.11300 -19.11273 -19.11255 -1.03056 -1.02393 -1.02185 -1.02032 -1.01771 -1.01370 -1.01142 -1.00888 -1.00728 -1.00405 -0.99906 -0.99455 -0.99393 -0.99111 -0.98860 -0.54549 -0.54430 -0.53954 -0.53918 -0.53720 -0.53502 -0.53222 -0.53172 -0.52971 -0.52682 -0.52493 -0.52376 -0.52109 -0.52048 -0.51935 -0.45032 -0.43821 -0.42690 -0.42398 -0.41992 -0.41079 -0.40659 -0.39985 -0.39636 -0.39050 -0.38749 -0.38433 -0.37838 -0.37451 -0.36513 -0.33171 -0.32996 -0.32900 -0.32794 -0.32705 -0.32423 -0.32310 -0.32144 -0.32062 -0.31905 -0.31844 -0.31752 -0.31481 -0.31439 -0.31361 -0.00197 0.02662 0.02936 0.04139 0.05555 0.06608 0.07138 0.07418 0.08015 0.09251 0.10060 0.10404 0.10731 0.11557 0.11739 0.12032 0.12795 0.13160 0.13574 0.13842 0.14425 0.14905 0.15343 0.15852 0.16040 0.16507 0.16864 0.17490 0.17958 0.18284 0.18377 0.18713 0.19475 0.20245 0.20406 0.20602 0.20918 0.21251 0.21962 0.22278 0.22519 0.23036 0.23101 0.23613 0.24093 0.24327 0.24593 0.24926 0.25309 0.25824 0.26197 0.26434 0.26672 0.26857 0.27712 0.27788 0.27899 0.28395 0.28499 0.28849 0.29010 0.29393 0.29679 0.29871 0.30103 0.30360 0.30714 0.31417 0.32143 0.32813 0.33699 0.34486 0.35665 0.36473 0.37521 0.37830 0.39056 0.40791 0.42120 0.43472 0.44565 0.44881 0.46103 0.46940 0.48360 0.49725 0.50367 0.51271 0.51686 0.53103 0.53516 0.53627 0.54205 0.54333 0.55337 0.56136 0.56749 0.56828 0.58111 0.58975 0.59139 0.59693 0.60373 0.60998 0.61662 0.61747 0.62274 0.63739 0.64675 0.64856 0.66215 0.66738 0.67513 0.67854 0.68380 0.68619 0.70341 0.71318 0.73689 0.75719 0.93570 0.95062 0.95176 0.96341 0.97463 0.97604 0.98020 0.99150 0.99648 1.00131 1.00699 1.01185 1.02130 1.02658 1.03379 1.03610 1.04211 1.04843 1.05270 1.05595 1.06108 1.06449 1.06830 1.07099 1.07842 1.08530 1.08988 1.09464 1.09630 1.10252 1.10603 1.11001 1.11433 1.12103 1.12221 1.13082 1.14102 1.14717 1.16739 1.16952 1.17576 1.18101 1.18809 1.21545 1.22519 1.24016 1.25123 1.26949 1.27525 1.27650 1.28405 1.29248 1.29564 1.31105 1.31517 1.32090 1.32840 1.33696 1.34391 1.34934 1.35506 1.35908 1.36954 1.37369 1.37972 1.38863 1.39675 1.40417 1.41881 1.42456 1.43292 1.43636 1.44395 1.44870 1.45599 1.46032 1.46653 1.48066 1.49171 1.49760 1.49943 1.52005 1.52571 1.54498 1.54813 1.55753 1.56991 1.57170 1.58836 1.59439 1.60122 1.61286 1.61326 1.62143 1.62845 1.63288 1.64489 1.65103 1.66968 1.67354 1.68482 1.69570 1.70221 1.70978 1.72949 1.73523 1.74725 1.75405 1.75743 1.76555 1.78274 1.78949 1.79770 1.81304 1.81881 1.82166 1.82848 1.84734 1.86251 1.90343 2.03070 2.03515 2.04701 2.05372 2.06073 2.06787 2.09558 2.16165 2.19687 2.20254 2.24224 2.24645 2.28588 2.29237 2.30295 2.32112 2.33149 2.33612 2.34690 2.36072 2.38122 2.39583 2.41210 2.43303 2.43991 2.44943 2.47257 2.48130 2.50344 2.53777 2.53881 2.56370 2.57137 2.57840 2.58565 2.60201 2.60298 2.69215 2.70488 2.70677 2.71120 2.71842 2.72247 2.73494 2.74281 2.74835 2.76170 2.77121 2.77913 2.78820 2.79382 2.80161 2.81424 2.83151 2.83937 2.85651 2.87170 2.88311 2.90970 2.95864 3.06812 3.07854 3.08161 3.08482 3.08834 3.09086 3.09821 3.10088 3.10598 3.10703 3.11183 3.11621 3.11925 3.12730 3.12998 3.13713 3.14130 3.14664 3.15285 3.15402 3.16018 3.16584 3.16827 3.17159 3.17670 3.19550 3.20009 3.20360 3.21376 3.22644 3.28668 3.29866 3.30520 3.30784 3.31341 3.32322 3.32733 3.34417 3.34692 3.35095 3.36126 3.36573 3.37099 3.38157 3.42805 3.68903 3.69822 3.70084 3.70769 3.71700 3.72218 3.72999 3.73403 3.74506 3.75440 3.75919 3.76469 3.79158 3.80361 3.82200 3.91307 3.92050 3.92728 3.92989 3.93148 3.93349 3.93778 3.94464 3.94681 3.95880 3.96085 3.96579 3.96702 3.99725 4.00920 4.99538 5.00530 5.01491 5.02021 5.02352 5.03352 5.03880 5.04695 5.05641 5.06407 5.07798 5.08941 5.13427 5.17743 5.22815 5.37306 5.38136 5.39160 5.39798 5.42873 5.43867 5.44710 5.45470 5.46777 5.47335 5.48548 5.49216 5.53362 5.54050 5.55183 5.64984 5.66379 5.67005 5.67358 5.67526 5.68114 5.68487 5.69895 5.72363 5.73074 5.74570 5.74960 5.77758 5.78605 5.81328 49.87693 49.89044 49.90003 49.90337 49.91013 49.92058 49.92604 49.93123 49.93844 49.94503 49.95148 49.95937 49.96379 49.96835 50.00207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.825488 0.302787 0.345422 -0.805890 0.413921 -0.775426 0.378339 0.397339 0.405767 -0.691800 0.408097 -0.773449 0.433637 -0.773731 0.393890 0.401276 -0.760637 0.321115 0.438077 -0.768963 0.403419 0.351173 -0.883687 0.423646 0.434420 -0.785735 0.414724 0.393789 -0.751246 0.340213 0.401808 -0.802089 0.396832 0.366488 -0.792392 0.351475 0.415021 -0.768861 0.345597 0.401475 -0.728865 0.358099 0.436358 0.384499 0.429554 -0.00000 6.9465 -1.5733 1.3030 7.2406 -113.6852 -113.6236 -94.5189 -6.6354 -10.0517 -0.2040 -6.4093 -6.3477 12.7570 -6.6354 -10.0517 -0.2040 244.5326 -89.8120 -3.3462 67.2191 13.6392 19.3169 -52.0174 14.3424 29.2868 57.3940 -3411.0850 -2990.9195 -1113.1458 -246.4619 4.7689 189.6032 55.8476 -117.9509 -56.1913 -958.1875 -827.1657 -480.0585 122.2597 -74.8552 -130.9175 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF129water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2288628 RMSD=8.076e-10 Dipole=-2.7240926,0.8303736,-0.0690724 Quadrupole=-1.1349684,-8.0393829,9.1743512,5.3260096,-4.3141111,-5.0649353 PG=C01 [X(H30O15)] 0 0.003293618 0.5550789947 -1.4932803242 0 0.8690166567 1.9267779103 2.3607996703 0 -4.7926878822 0.6295595238 0.5179925397 0 3.3776842486 1.5060737827 0.7614214407 0 3.1816452336 1.2879303801 -0.174219393 0 2.6600712755 -2.0947202479 -2.1828076986 0 2.7941304496 -1.1307075318 -2.086602386 0 2.618584255 2.0464155087 1.0650835637 0 2.5129547002 -2.4194805824 -1.2668729241 0 1.1800325995 2.7451009914 1.9521085345 0 0.3984134554 3.0773470985 1.4643011908 0 -3.8514975658 0.4324999569 0.4362281748 0 -3.7898229815 -0.537178536 0.2594988731 0 -2.3048750739 2.0783317559 -1.2463861749 0 -2.8881695612 1.4988449174 -0.7147513682 0 -1.5144568698 1.5266124506 -1.4320300213 0 -3.5893726097 -2.2414702019 -0.0809351118 0 -3.9575605002 -2.7742702722 0.6347061675 0 -2.6245600149 -2.4414093913 -0.0814589319 0 2.0191679726 -3.0100678459 0.3753769348 0 2.1958531807 -2.2455003195 0.9603622288 0 1.0505409936 -3.0173526829 0.268059966 0 -0.152130353 -0.2842583043 1.1143860198 0 0.706306093 -0.3727427412 1.5776428007 0 -0.7416478711 0.2973097069 1.6466287708 0 -0.8512358948 -2.626324342 -0.116144805 0 -0.6362805727 -2.4483007557 -1.0553100618 0 -0.6547486974 -1.7824725035 0.3499417692 0 2.7128497739 0.7121200065 -1.8189261709 0 2.9557442512 1.2886927199 -2.5541398403 0 1.7280978599 0.7530147975 -1.756341779 0 -0.0253298624 -1.9598823233 -2.6983696255 0 0.9536475149 -2.0815855428 -2.655180517 0 -0.3136721536 -2.2899252396 -3.5576611799 0 -1.1897835997 3.5620402866 0.7502827151 0 -1.5768726236 4.4442162593 0.8001100094 0 -1.6081616577 3.112809825 -0.0254452798 0 2.4366676945 -0.7455375265 1.9775665193 0 2.7352307575 -0.7896024225 2.8940293662 0 2.8784276038 0.0435896704 1.5769093097 0 -2.0137681288 1.3425300926 2.3255486521 0 -1.7527372626 2.1963626294 1.9301138927 0 -0.0204116579 0.2781117301 -0.5470918666 0 -2.7300538119 1.0215176622 1.7382787464 0 -0.1318817338 -0.2734902903 -1.9974383519 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0033,.5551,-1.4933;.869,1.9268,2.3608;-4.7927,.6296,.518;3.3777,1.5061,.7614;3.1816,1.2879,-.1742;2.6601,-2.0947,-2.1828;2.7941,-1.1307,-2.0866;2.6186,2.0464,1.0651;2.513,-2.4195,-1.2669;1.18,2.7451,1.9521;.3984,3.0773,1.4643;-3.8515,.4325,.4362;-3.7898,-.5372,.2595;-2.3049,2.0783,-1.2464;-2.8882,1.4988,-.7148;-1.5145,1.5266,-1.432;-3.5894,-2.2415,-.0809;-3.9576,-2.7743,.6347;-2.6246,-2.4414,-.0815;2.0192,-3.0101,.3754;2.1959,-2.2455,.9604;1.0505,-3.0174,.2681;-.1521,-.2843,1.1144;.7063,-.3727,1.5776;-.7416,.2973,1.6466;-.8512,-2.6263,-.1161;-.6363,-2.4483,-1.0553;-.6547,-1.7825,.3499;2.7128,.7121,-1.8189;2.9557,1.2887,-2.5541;1.7281,.753,-1.7563;-.0253,-1.9599,-2.6984;.9536,-2.0816,-2.6552;-.3137,-2.2899,-3.5577;-1.1898,3.562,.7503;-1.5769,4.4442,.8001;-1.6082,3.1128,-.0254;2.4367,-.7455,1.9776;2.7352,-.7896,2.894;2.8784,.0436,1.5769;-2.0138,1.3425,2.3255;-1.7527,2.1964,1.9301;-.0204,.2781,-.5471;-2.7301,1.0215,1.7383;-.1319,-.2735,-1.9974; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF129/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 15-agua/ CONF129 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 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1453.5597871407 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0497218180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.181503 0.000000 5.201173 6.093735 0.000000 4.168283 3.004732 8.220859 0.000000 3.518368 3.490372 8.031351 0.980531 0.000000 3.815148 6.326507 8.382102 4.706291 3.968475 0.000000 3.314012 5.730067 8.212324 3.924843 3.107601 0.978033 0.000000 3.950830 2.180408 7.565299 0.980006 1.558271 5.263034 4.478622 0.000000 3.898418 5.895125 8.115097 4.502412 3.922491 0.982878 1.553046 5.039187 0.000000 4.248719 0.966133 6.496583 2.789731 3.263598 6.535435 5.825666 1.828772 6.229882 0.000000 3.907076 1.532640 5.816760 3.440784 3.692308 6.720623 6.004673 2.480192 6.491973 0.979424 0.000000 4.312475 5.312259 0.965068 7.315694 7.111224 7.459673 7.278232 6.697921 7.179178 5.741281 5.110176 0.000000 4.318911 5.673741 1.560075 7.469937 7.219453 7.070497 7.014621 6.956408 6.752620 6.191749 5.661949 0.987580 0.000000 2.776490 4.807114 3.376564 6.053945 5.645899 6.553010 6.083071 5.439151 6.591071 4.776979 3.956466 2.816380 3.363578 0.000000 3.139643 4.874278 2.429507 6.437396 6.097484 6.771401 6.409762 5.813087 6.695540 5.021510 4.247537 1.841154 2.430542 0.979118 0.000000 1.803107 4.497403 3.918430 5.361408 4.867487 5.577132 5.104286 4.856727 5.640831 4.494150 3.801656 3.185786 3.506821 0.981641 1.549950 0.000000 4.766829 6.573705 3.170094 7.955723 7.636233 6.595070 6.782743 7.631386 6.219046 7.193496 6.824955 2.736107 1.749482 4.654986 3.857897 4.508789 0.000000 5.594753 6.955221 3.506725 8.493716 8.253732 7.224488 7.462717 8.165165 6.753477 7.654663 7.341945 3.214657 2.274532 5.460552 4.606967 5.360760 0.965184 0.000000 4.228214 6.103341 3.806701 7.233257 6.901348 5.697648 5.924588 6.996120 5.272546 6.746126 6.479538 3.167449 2.258359 4.678388 3.999519 4.336078 0.985312 1.549380 0.000000 4.501766 5.444006 7.724546 4.731821 4.486223 2.791581 3.192789 5.138387 1.813726 6.025960 6.392904 6.805857 6.314506 6.871628 6.752824 6.027827 5.679321 5.986997 4.700668 0.000000 4.320986 4.596697 7.569767 3.938351 3.839817 3.180841 3.299196 4.313955 2.256413 5.188598 5.640696 6.634520 6.264016 6.619805 6.532489 5.806787 5.878193 6.184671 4.935601 0.978769 0.000000 4.118412 5.371865 6.892442 5.110811 4.824176 3.073856 3.484820 5.360574 2.202754 6.004886 6.245128 5.996645 5.438792 6.286363 6.072512 5.487908 4.717265 5.027385 3.736341 0.974581 1.544920 0.000000 2.743824 2.735867 4.767129 3.973596 3.904656 4.696566 4.432071 3.620957 4.163201 3.413716 3.424315 3.828702 3.745345 3.973586 3.743142 3.408727 4.132082 4.572915 3.492314 3.562402 3.063204 3.103625 0.000000 3.284151 2.434667 5.689148 3.366367 3.457479 4.574210 4.284882 3.125996 3.942637 3.175782 3.465655 4.767055 4.688253 4.801054 4.655982 4.194934 4.969495 5.329926 4.257543 3.181907 2.471236 2.971105 0.979464 0.000000 3.237346 2.399885 4.218428 4.383332 4.437234 5.653148 5.336476 3.832587 5.144111 3.126956 3.010248 3.339837 3.451358 3.739686 3.409891 3.403903 4.188009 4.560777 3.745961 4.491874 3.945346 4.012403 0.984396 1.596966 0.000000 3.570441 5.461251 5.151500 5.977508 5.620400 4.108890 4.405482 5.938809 3.561564 6.103764 6.049074 4.320080 3.625042 5.052158 4.639445 4.406620 2.765275 3.199206 1.783277 2.937358 3.254020 1.979210 2.736463 3.220789 3.415701 0.000000 3.101800 5.751264 5.405944 5.920262 5.414084 3.501743 3.816718 5.940765 3.156465 6.270166 6.160505 4.567419 3.914836 4.828159 4.557076 4.088159 3.116559 3.740763 2.213976 3.068201 3.482103 2.218219 3.102428 3.611498 3.853564 0.979760 0.000000 3.048710 4.485972 4.792565 5.219614 4.941663 4.183342 4.272741 5.087880 3.613062 5.141234 5.095959 3.890084 3.374556 4.491880 4.109597 3.855459 3.001392 3.460248 2.121429 2.942357 2.951769 2.107047 1.755462 2.312371 2.452436 0.983834 1.555121 0.000000 2.733569 4.727073 7.861368 2.780389 1.804546 2.830821 1.863939 3.179110 3.186164 4.550082 4.661598 6.946551 6.940126 5.231816 5.762773 4.322408 7.173724 7.916413 6.438283 4.376168 4.091363 4.585602 4.219621 4.091433 4.910773 5.171787 4.667766 4.718866 0.000000 3.221890 5.377566 8.361259 3.349363 2.390618 3.416547 2.469455 3.713031 3.950148 5.057722 5.087936 7.484244 7.533462 5.477944 6.130158 4.615023 7.836922 8.629611 7.153154 5.285696 5.041793 5.489685 5.058769 4.989185 5.683309 5.980324 5.395763 5.558903 0.965387 0.000000 1.755941 4.366531 6.907133 3.102799 2.214056 3.026556 2.189499 3.228977 3.304589 4.245160 4.188451 6.003497 6.014621 4.275674 4.790730 3.349297 6.328461 7.105319 5.652894 4.334713 4.073128 4.332777 3.585007 3.664265 4.229364 4.556659 4.041058 4.067319 0.987586 1.559022 0.000000 2.788923 6.442141 6.306972 5.963515 5.215775 2.737766 3.001857 6.099531 2.950136 6.724337 6.548364 5.494430 4.994445 4.859193 4.908501 3.997094 4.430875 5.218722 3.719689 3.838070 4.289703 3.327979 4.166641 4.619371 4.948438 2.791801 1.819741 3.117667 3.925639 4.411445 3.364779 0.000000 3.034005 6.421386 7.102092 5.515471 4.740546 1.770647 2.148215 5.801101 2.114949 6.676471 6.625179 6.242344 5.777635 5.468783 5.598599 4.539464 5.224111 5.951733 4.422339 3.343904 3.826499 3.070893 4.320042 4.571446 5.199878 3.162443 2.285156 3.421574 3.405716 3.921400 3.072888 0.987458 0.000000 3.529332 7.362575 6.722792 6.833022 6.038706 3.281993 3.628531 6.983677 3.640648 7.611846 7.384767 5.989905 5.452197 5.328091 5.391192 4.530580 4.777048 5.575702 4.176976 4.629205 5.168387 4.126302 5.086926 5.575598 5.827657 3.499453 2.528027 3.955149 4.603836 4.950015 4.083266 0.964599 1.569706 0.000000 3.936855 3.083262 4.651271 5.008881 5.013549 7.444685 6.778006 4.110947 7.318318 2.779893 1.807518 4.120361 4.879003 2.726079 3.047559 3.001811 6.334799 6.915402 6.228305 7.323287 6.725637 6.967066 4.000414 4.445469 3.415074 6.257888 6.300058 5.386126 5.472972 5.768251 4.763174 6.613682 6.931233 7.319252 0.000000 4.783508 3.841305 4.997266 5.760366 5.792664 8.343092 7.649742 4.839578 8.252844 3.437240 2.492235 4.626035 5.477564 3.211782 3.562235 3.674065 7.037386 7.602735 7.020445 8.287235 7.681891 7.928518 4.948447 5.387073 4.314050 7.166493 7.199589 6.310675 6.260161 6.461651 5.575235 7.460504 7.805681 8.120007 0.964653 0.000000 3.360553 3.638303 4.074686 5.297114 5.127823 7.070389 6.452595 4.493532 7.009349 3.438016 2.499389 3.525586 4.261837 1.745351 2.172198 2.122094 5.709342 6.372848 5.646730 7.127960 6.644835 6.688328 3.867727 4.480595 3.387288 5.789544 5.738565 5.001370 5.258424 5.527290 4.437935 5.948284 6.360827 6.583449 0.989243 1.566896 0.000000 4.433925 3.121805 7.502322 2.726587 3.052895 4.379374 4.098000 2.942910 3.651615 3.710032 4.362610 6.580617 6.462535 6.391427 6.374929 5.692047 6.541285 6.841431 5.721153 2.805248 1.828274 3.163053 2.767623 1.814681 3.361360 4.327967 4.641202 3.644345 4.076076 4.994386 4.085315 5.422218 5.044474 6.370891 5.763037 6.665467 5.937975 0.000000 5.340425 3.338534 8.020544 3.198577 3.732235 5.242448 4.992646 3.376632 4.474262 3.974919 4.739002 7.135777 7.041363 7.125360 7.062784 6.491493 7.138553 7.337363 6.348965 3.433194 2.479846 3.833636 3.429192 2.454217 3.850464 5.029656 5.451206 4.353175 4.946476 5.835279 5.001993 6.345485 5.969672 7.291851 6.240047 7.097295 6.528186 0.964876 0.000000 4.237226 2.863322 7.765995 1.747323 2.169511 4.330764 3.848038 2.083458 3.779865 3.213018 3.920055 6.836980 6.821908 6.243220 6.373627 5.527251 7.057081 7.453779 6.261651 3.392172 2.466976 3.797845 3.083130 2.211661 3.629625 4.889301 5.048888 4.162125 3.464974 4.315301 3.596819 5.542898 5.111921 6.480633 5.441796 6.310201 5.667198 0.989141 1.565094 0.000000 4.389997 2.941604 3.390867 5.616137 5.765773 7.347431 6.978529 4.852104 6.895610 3.508137 3.093535 2.788357 3.310021 3.658533 3.167402 3.795075 4.595514 4.856472 4.526030 6.246027 5.697246 5.712427 2.753008 3.301564 1.780929 4.802619 5.262896 3.938984 6.317832 6.964934 5.568745 6.332422 6.733334 7.120198 2.843702 3.484006 2.970788 4.928235 5.236616 5.116765 0.000000 4.182952 2.670535 3.700035 5.306936 5.440735 7.402864 6.919351 4.458611 7.051444 2.983745 2.370773 3.122131 3.796435 3.226289 2.961596 3.436474 5.206910 5.589859 5.129857 6.614484 6.021788 6.148465 3.062815 3.573714 2.170039 5.315843 5.633128 4.419689 6.016622 6.565226 5.271567 6.456095 6.830101 7.232798 1.890501 2.522039 2.164484 5.119389 5.476037 5.119265 0.976492 0.000000 0.986177 3.459048 4.902300 3.842805 3.378156 3.935846 3.503785 3.562346 3.770018 3.711213 3.472295 3.958279 3.940019 2.991417 3.121271 2.138701 4.393527 5.120041 3.793969 3.977808 3.681422 3.559705 1.759011 2.337997 2.309320 3.051513 2.840934 2.335179 3.045758 3.729212 2.178326 3.104293 3.310740 3.967914 3.719516 4.646929 3.290681 3.668651 4.535956 3.601340 3.654931 3.580110 0.000000 4.258137 3.763022 2.428413 6.204314 6.219068 7.357942 7.055381 5.487398 6.954175 4.278462 3.753506 1.816566 2.395712 3.194661 2.504036 3.432733 3.833413 4.139161 3.913367 6.377013 5.961805 5.724239 2.956346 3.711918 2.118168 4.502843 4.922161 3.754561 6.509580 7.129133 5.670942 5.990670 6.519309 6.697129 3.130946 3.731602 2.956834 5.465780 5.872414 5.695388 0.980306 1.540198 3.621841 0.000000 0.979273 4.983695 5.372709 4.805747 4.091653 3.338599 3.050298 4.725047 3.483412 5.141200 4.846954 4.500744 4.306255 3.288928 3.519031 2.339139 4.415900 5.274268 3.818939 4.212615 4.249207 3.749585 3.111909 3.673366 3.738563 3.097186 2.423185 2.839121 3.015923 3.504820 2.138075 1.829365 2.209119 2.556042 4.835331 5.671951 4.187504 4.756147 5.693256 4.683851 4.984098 4.914571 1.555698 4.731081 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1126,-.1073,1.5878;.5527,2.8152,-1.3279;4.6204,-1.5328,-.0307;-2.2022,3.0521,-.1519;-2.3296,2.4417,.6049;-3.6964,-1.2651,.9788;-3.4021,-.3903,1.3023;-1.2419,3.2472,-.1673;-3.4899,-1.2589,.0178;.5166,3.4692,-.6177;1.2326,3.1956,-.008;3.6886,-1.2853,-.0738;3.2004,-2.1034,-.3338;2.605,.1412,2.0994;3.007,-.4013,1.3904;1.6392,-.0053,2.0025;2.2541,-3.5097,-.767;2.5264,-3.8473,-1.6293;1.3187,-3.2237,-.8855;-2.9195,-1.3612,-1.7008;-2.6329,-.448,-1.9055;-2.0893,-1.8556,-1.5741;.2766,.1012,-1.1202;-.4141,.598,-1.6055;1.1554,.4922,-1.3299;-.3342,-2.5632,-.9943;-.6655,-2.6648,-.0779;-.0599,-1.6206,-1.0583;-2.5216,1.1562,1.8567;-2.6697,1.4638,2.7597;-1.619,.7555,1.8514;-1.3813,-2.5909,1.5935;-2.2876,-2.2193,1.4687;-1.4551,-3.3063,2.2364;2.6732,2.5878,.8988;3.3852,3.1379,1.2468;2.6852,1.7467,1.4195;-2.0065,1.2467,-2.1857;-2.0806,1.6861,-3.0415;-2.1684,1.9407,-1.4998;2.8599,.9944,-1.4491;2.8854,1.6587,-.7339;.0109,.0057,.616;3.2304,.1878,-1.0331;-.4436,-1.0232,1.6906; 0.3092331 0.2581307 0.1959445 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.09D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 524 524 524 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22886277188 -1147.22886277 1 1.143310776670e+03 -5.617848873496e+03 1.873784926988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT17974.800S Thu Jul 18 11:49:56 2024 -19.12937 -19.12912 -19.12849 -19.12848 -19.12693 -19.12457 -19.12273 -19.12084 -19.11963 -19.11736 -19.11619 -19.11468 -19.11300 -19.11273 -19.11255 -1.03056 -1.02393 -1.02185 -1.02032 -1.01771 -1.01370 -1.01142 -1.00888 -1.00728 -1.00405 -0.99906 -0.99455 -0.99393 -0.99111 -0.98860 -0.54549 -0.54430 -0.53954 -0.53918 -0.53720 -0.53502 -0.53222 -0.53172 -0.52971 -0.52682 -0.52493 -0.52376 -0.52109 -0.52048 -0.51935 -0.45032 -0.43821 -0.42690 -0.42398 -0.41992 -0.41079 -0.40659 -0.39985 -0.39636 -0.39050 -0.38749 -0.38433 -0.37838 -0.37451 -0.36513 -0.33171 -0.32996 -0.32900 -0.32794 -0.32705 -0.32423 -0.32310 -0.32144 -0.32062 -0.31905 -0.31844 -0.31752 -0.31481 -0.31439 -0.31361 -0.00197 0.02662 0.02936 0.04139 0.05555 0.06608 0.07138 0.07418 0.08015 0.09251 0.10060 0.10404 0.10731 0.11557 0.11739 0.12032 0.12795 0.13160 0.13574 0.13842 0.14425 0.14905 0.15343 0.15852 0.16040 0.16507 0.16864 0.17490 0.17958 0.18284 0.18377 0.18713 0.19475 0.20245 0.20406 0.20602 0.20918 0.21251 0.21962 0.22278 0.22519 0.23036 0.23101 0.23613 0.24093 0.24327 0.24593 0.24926 0.25309 0.25824 0.26197 0.26434 0.26672 0.26857 0.27712 0.27788 0.27899 0.28395 0.28499 0.28849 0.29010 0.29393 0.29679 0.29871 0.30103 0.30360 0.30714 0.31417 0.32143 0.32813 0.33699 0.34486 0.35665 0.36473 0.37521 0.37830 0.39056 0.40791 0.42120 0.43472 0.44565 0.44881 0.46103 0.46940 0.48360 0.49725 0.50367 0.51271 0.51686 0.53103 0.53516 0.53627 0.54205 0.54333 0.55337 0.56136 0.56749 0.56828 0.58111 0.58975 0.59139 0.59693 0.60373 0.60998 0.61662 0.61747 0.62274 0.63739 0.64675 0.64856 0.66215 0.66738 0.67513 0.67854 0.68380 0.68619 0.70341 0.71318 0.73689 0.75719 0.93570 0.95062 0.95176 0.96341 0.97463 0.97604 0.98020 0.99150 0.99648 1.00131 1.00699 1.01185 1.02130 1.02658 1.03379 1.03610 1.04211 1.04843 1.05270 1.05595 1.06108 1.06449 1.06830 1.07099 1.07842 1.08530 1.08988 1.09464 1.09630 1.10252 1.10603 1.11001 1.11433 1.12103 1.12221 1.13082 1.14102 1.14717 1.16739 1.16952 1.17576 1.18101 1.18809 1.21545 1.22519 1.24016 1.25123 1.26949 1.27525 1.27650 1.28405 1.29248 1.29564 1.31105 1.31517 1.32090 1.32840 1.33696 1.34391 1.34934 1.35506 1.35908 1.36954 1.37369 1.37972 1.38863 1.39675 1.40417 1.41881 1.42456 1.43292 1.43636 1.44395 1.44870 1.45599 1.46032 1.46653 1.48066 1.49171 1.49760 1.49943 1.52005 1.52571 1.54498 1.54813 1.55753 1.56991 1.57170 1.58836 1.59439 1.60122 1.61286 1.61326 1.62143 1.62845 1.63288 1.64489 1.65103 1.66968 1.67354 1.68482 1.69570 1.70221 1.70978 1.72949 1.73523 1.74725 1.75405 1.75743 1.76555 1.78274 1.78949 1.79770 1.81304 1.81881 1.82166 1.82848 1.84734 1.86251 1.90343 2.03070 2.03515 2.04701 2.05372 2.06073 2.06787 2.09558 2.16165 2.19687 2.20254 2.24224 2.24645 2.28588 2.29237 2.30295 2.32112 2.33149 2.33612 2.34690 2.36072 2.38122 2.39583 2.41210 2.43303 2.43991 2.44943 2.47257 2.48130 2.50344 2.53777 2.53881 2.56370 2.57137 2.57840 2.58565 2.60201 2.60298 2.69215 2.70488 2.70677 2.71120 2.71842 2.72247 2.73494 2.74281 2.74835 2.76170 2.77121 2.77913 2.78820 2.79382 2.80161 2.81424 2.83151 2.83937 2.85651 2.87170 2.88311 2.90970 2.95864 3.06812 3.07854 3.08161 3.08482 3.08834 3.09086 3.09821 3.10088 3.10598 3.10703 3.11183 3.11621 3.11925 3.12730 3.12998 3.13713 3.14130 3.14664 3.15285 3.15402 3.16018 3.16584 3.16827 3.17159 3.17670 3.19550 3.20009 3.20360 3.21376 3.22644 3.28668 3.29866 3.30520 3.30784 3.31341 3.32322 3.32733 3.34417 3.34692 3.35095 3.36126 3.36573 3.37099 3.38157 3.42805 3.68903 3.69822 3.70084 3.70769 3.71700 3.72218 3.72999 3.73403 3.74506 3.75440 3.75919 3.76469 3.79158 3.80361 3.82200 3.91307 3.92050 3.92728 3.92989 3.93148 3.93349 3.93778 3.94464 3.94681 3.95880 3.96085 3.96579 3.96702 3.99725 4.00920 4.99538 5.00530 5.01491 5.02021 5.02352 5.03352 5.03880 5.04695 5.05641 5.06407 5.07798 5.08941 5.13427 5.17743 5.22815 5.37306 5.38136 5.39160 5.39798 5.42873 5.43867 5.44710 5.45470 5.46777 5.47335 5.48548 5.49216 5.53362 5.54050 5.55183 5.64984 5.66379 5.67005 5.67358 5.67526 5.68114 5.68487 5.69895 5.72363 5.73074 5.74570 5.74960 5.77758 5.78605 5.81328 49.87693 49.89044 49.90003 49.90337 49.91013 49.92058 49.92604 49.93123 49.93844 49.94503 49.95148 49.95937 49.96379 49.96835 50.00207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.825488 0.302787 0.345422 -0.805890 0.413921 -0.775426 0.378339 0.397339 0.405767 -0.691800 0.408097 -0.773449 0.433637 -0.773731 0.393890 0.401276 -0.760637 0.321115 0.438077 -0.768963 0.403419 0.351173 -0.883687 0.423646 0.434420 -0.785735 0.414724 0.393789 -0.751246 0.340213 0.401808 -0.802089 0.396832 0.366488 -0.792392 0.351475 0.415021 -0.768861 0.345597 0.401475 -0.728865 0.358099 0.436358 0.384499 0.429554 -0.00000 6.9465 -1.5733 1.3030 7.2406 -113.6852 -113.6236 -94.5189 -6.6354 -10.0517 -0.2040 -6.4093 -6.3477 12.7570 -6.6354 -10.0517 -0.2040 244.5326 -89.8120 -3.3462 67.2191 13.6392 19.3169 -52.0174 14.3424 29.2868 57.3940 -3411.0850 -2990.9195 -1113.1458 -246.4619 4.7689 189.6032 55.8476 -117.9509 -56.1913 -958.1875 -827.1657 -480.0585 122.2597 -74.8552 -130.9175 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF129 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2288628 RMSD=8.076e-10 Dipole=-2.7240926,0.8303736,-0.0690724 Quadrupole=-1.1349684,-8.0393829,9.1743512,5.3260096,-4.3141111,-5.0649353 PG=C01 [X(H30O15)] 0 0.003293618 0.5550789947 -1.4932803242 0 0.8690166567 1.9267779103 2.3607996703 0 -4.7926878822 0.6295595238 0.5179925397 0 3.3776842486 1.5060737827 0.7614214407 0 3.1816452336 1.2879303801 -0.174219393 0 2.6600712755 -2.0947202479 -2.1828076986 0 2.7941304496 -1.1307075318 -2.086602386 0 2.618584255 2.0464155087 1.0650835637 0 2.5129547002 -2.4194805824 -1.2668729241 0 1.1800325995 2.7451009914 1.9521085345 0 0.3984134554 3.0773470985 1.4643011908 0 -3.8514975658 0.4324999569 0.4362281748 0 -3.7898229815 -0.537178536 0.2594988731 0 -2.3048750739 2.0783317559 -1.2463861749 0 -2.8881695612 1.4988449174 -0.7147513682 0 -1.5144568698 1.5266124506 -1.4320300213 0 -3.5893726097 -2.2414702019 -0.0809351118 0 -3.9575605002 -2.7742702722 0.6347061675 0 -2.6245600149 -2.4414093913 -0.0814589319 0 2.0191679726 -3.0100678459 0.3753769348 0 2.1958531807 -2.2455003195 0.9603622288 0 1.0505409936 -3.0173526829 0.268059966 0 -0.152130353 -0.2842583043 1.1143860198 0 0.706306093 -0.3727427412 1.5776428007 0 -0.7416478711 0.2973097069 1.6466287708 0 -0.8512358948 -2.626324342 -0.116144805 0 -0.6362805727 -2.4483007557 -1.0553100618 0 -0.6547486974 -1.7824725035 0.3499417692 0 2.7128497739 0.7121200065 -1.8189261709 0 2.9557442512 1.2886927199 -2.5541398403 0 1.7280978599 0.7530147975 -1.756341779 0 -0.0253298624 -1.9598823233 -2.6983696255 0 0.9536475149 -2.0815855428 -2.655180517 0 -0.3136721536 -2.2899252396 -3.5576611799 0 -1.1897835997 3.5620402866 0.7502827151 0 -1.5768726236 4.4442162593 0.8001100094 0 -1.6081616577 3.112809825 -0.0254452798 0 2.4366676945 -0.7455375265 1.9775665193 0 2.7352307575 -0.7896024225 2.8940293662 0 2.8784276038 0.0435896704 1.5769093097 0 -2.0137681288 1.3425300926 2.3255486521 0 -1.7527372626 2.1963626294 1.9301138927 0 -0.0204116579 0.2781117301 -0.5470918666 0 -2.7300538119 1.0215176622 1.7382787464 0 -0.1318817338 -0.2734902903 -1.9974383519 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0033,.5551,-1.4933;.869,1.9268,2.3608;-4.7927,.6296,.518;3.3777,1.5061,.7614;3.1816,1.2879,-.1742;2.6601,-2.0947,-2.1828;2.7941,-1.1307,-2.0866;2.6186,2.0464,1.0651;2.513,-2.4195,-1.2669;1.18,2.7451,1.9521;.3984,3.0773,1.4643;-3.8515,.4325,.4362;-3.7898,-.5372,.2595;-2.3049,2.0783,-1.2464;-2.8882,1.4988,-.7148;-1.5145,1.5266,-1.432;-3.5894,-2.2415,-.0809;-3.9576,-2.7743,.6347;-2.6246,-2.4414,-.0815;2.0192,-3.0101,.3754;2.1959,-2.2455,.9604;1.0505,-3.0174,.2681;-.1521,-.2843,1.1144;.7063,-.3727,1.5776;-.7416,.2973,1.6466;-.8512,-2.6263,-.1161;-.6363,-2.4483,-1.0553;-.6547,-1.7825,.3499;2.7128,.7121,-1.8189;2.9557,1.2887,-2.5541;1.7281,.753,-1.7563;-.0253,-1.9599,-2.6984;.9536,-2.0816,-2.6552;-.3137,-2.2899,-3.5577;-1.1898,3.562,.7503;-1.5769,4.4442,.8001;-1.6082,3.1128,-.0254;2.4367,-.7455,1.9776;2.7352,-.7896,2.894;2.8784,.0436,1.5769;-2.0138,1.3425,2.3255;-1.7527,2.1964,1.9301;-.0204,.2781,-.5471;-2.7301,1.0215,1.7383;-.1319,-.2735,-1.9974; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF129/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 15-agua/ CONF129 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 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1453.5597871407 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0497218180 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.181503 0.000000 5.201173 6.093735 0.000000 4.168283 3.004732 8.220859 0.000000 3.518368 3.490372 8.031351 0.980531 0.000000 3.815148 6.326507 8.382102 4.706291 3.968475 0.000000 3.314012 5.730067 8.212324 3.924843 3.107601 0.978033 0.000000 3.950830 2.180408 7.565299 0.980006 1.558271 5.263034 4.478622 0.000000 3.898418 5.895125 8.115097 4.502412 3.922491 0.982878 1.553046 5.039187 0.000000 4.248719 0.966133 6.496583 2.789731 3.263598 6.535435 5.825666 1.828772 6.229882 0.000000 3.907076 1.532640 5.816760 3.440784 3.692308 6.720623 6.004673 2.480192 6.491973 0.979424 0.000000 4.312475 5.312259 0.965068 7.315694 7.111224 7.459673 7.278232 6.697921 7.179178 5.741281 5.110176 0.000000 4.318911 5.673741 1.560075 7.469937 7.219453 7.070497 7.014621 6.956408 6.752620 6.191749 5.661949 0.987580 0.000000 2.776490 4.807114 3.376564 6.053945 5.645899 6.553010 6.083071 5.439151 6.591071 4.776979 3.956466 2.816380 3.363578 0.000000 3.139643 4.874278 2.429507 6.437396 6.097484 6.771401 6.409762 5.813087 6.695540 5.021510 4.247537 1.841154 2.430542 0.979118 0.000000 1.803107 4.497403 3.918430 5.361408 4.867487 5.577132 5.104286 4.856727 5.640831 4.494150 3.801656 3.185786 3.506821 0.981641 1.549950 0.000000 4.766829 6.573705 3.170094 7.955723 7.636233 6.595070 6.782743 7.631386 6.219046 7.193496 6.824955 2.736107 1.749482 4.654986 3.857897 4.508789 0.000000 5.594753 6.955221 3.506725 8.493716 8.253732 7.224488 7.462717 8.165165 6.753477 7.654663 7.341945 3.214657 2.274532 5.460552 4.606967 5.360760 0.965184 0.000000 4.228214 6.103341 3.806701 7.233257 6.901348 5.697648 5.924588 6.996120 5.272546 6.746126 6.479538 3.167449 2.258359 4.678388 3.999519 4.336078 0.985312 1.549380 0.000000 4.501766 5.444006 7.724546 4.731821 4.486223 2.791581 3.192789 5.138387 1.813726 6.025960 6.392904 6.805857 6.314506 6.871628 6.752824 6.027827 5.679321 5.986997 4.700668 0.000000 4.320986 4.596697 7.569767 3.938351 3.839817 3.180841 3.299196 4.313955 2.256413 5.188598 5.640696 6.634520 6.264016 6.619805 6.532489 5.806787 5.878193 6.184671 4.935601 0.978769 0.000000 4.118412 5.371865 6.892442 5.110811 4.824176 3.073856 3.484820 5.360574 2.202754 6.004886 6.245128 5.996645 5.438792 6.286363 6.072512 5.487908 4.717265 5.027385 3.736341 0.974581 1.544920 0.000000 2.743824 2.735867 4.767129 3.973596 3.904656 4.696566 4.432071 3.620957 4.163201 3.413716 3.424315 3.828702 3.745345 3.973586 3.743142 3.408727 4.132082 4.572915 3.492314 3.562402 3.063204 3.103625 0.000000 3.284151 2.434667 5.689148 3.366367 3.457479 4.574210 4.284882 3.125996 3.942637 3.175782 3.465655 4.767055 4.688253 4.801054 4.655982 4.194934 4.969495 5.329926 4.257543 3.181907 2.471236 2.971105 0.979464 0.000000 3.237346 2.399885 4.218428 4.383332 4.437234 5.653148 5.336476 3.832587 5.144111 3.126956 3.010248 3.339837 3.451358 3.739686 3.409891 3.403903 4.188009 4.560777 3.745961 4.491874 3.945346 4.012403 0.984396 1.596966 0.000000 3.570441 5.461251 5.151500 5.977508 5.620400 4.108890 4.405482 5.938809 3.561564 6.103764 6.049074 4.320080 3.625042 5.052158 4.639445 4.406620 2.765275 3.199206 1.783277 2.937358 3.254020 1.979210 2.736463 3.220789 3.415701 0.000000 3.101800 5.751264 5.405944 5.920262 5.414084 3.501743 3.816718 5.940765 3.156465 6.270166 6.160505 4.567419 3.914836 4.828159 4.557076 4.088159 3.116559 3.740763 2.213976 3.068201 3.482103 2.218219 3.102428 3.611498 3.853564 0.979760 0.000000 3.048710 4.485972 4.792565 5.219614 4.941663 4.183342 4.272741 5.087880 3.613062 5.141234 5.095959 3.890084 3.374556 4.491880 4.109597 3.855459 3.001392 3.460248 2.121429 2.942357 2.951769 2.107047 1.755462 2.312371 2.452436 0.983834 1.555121 0.000000 2.733569 4.727073 7.861368 2.780389 1.804546 2.830821 1.863939 3.179110 3.186164 4.550082 4.661598 6.946551 6.940126 5.231816 5.762773 4.322408 7.173724 7.916413 6.438283 4.376168 4.091363 4.585602 4.219621 4.091433 4.910773 5.171787 4.667766 4.718866 0.000000 3.221890 5.377566 8.361259 3.349363 2.390618 3.416547 2.469455 3.713031 3.950148 5.057722 5.087936 7.484244 7.533462 5.477944 6.130158 4.615023 7.836922 8.629611 7.153154 5.285696 5.041793 5.489685 5.058769 4.989185 5.683309 5.980324 5.395763 5.558903 0.965387 0.000000 1.755941 4.366531 6.907133 3.102799 2.214056 3.026556 2.189499 3.228977 3.304589 4.245160 4.188451 6.003497 6.014621 4.275674 4.790730 3.349297 6.328461 7.105319 5.652894 4.334713 4.073128 4.332777 3.585007 3.664265 4.229364 4.556659 4.041058 4.067319 0.987586 1.559022 0.000000 2.788923 6.442141 6.306972 5.963515 5.215775 2.737766 3.001857 6.099531 2.950136 6.724337 6.548364 5.494430 4.994445 4.859193 4.908501 3.997094 4.430875 5.218722 3.719689 3.838070 4.289703 3.327979 4.166641 4.619371 4.948438 2.791801 1.819741 3.117667 3.925639 4.411445 3.364779 0.000000 3.034005 6.421386 7.102092 5.515471 4.740546 1.770647 2.148215 5.801101 2.114949 6.676471 6.625179 6.242344 5.777635 5.468783 5.598599 4.539464 5.224111 5.951733 4.422339 3.343904 3.826499 3.070893 4.320042 4.571446 5.199878 3.162443 2.285156 3.421574 3.405716 3.921400 3.072888 0.987458 0.000000 3.529332 7.362575 6.722792 6.833022 6.038706 3.281993 3.628531 6.983677 3.640648 7.611846 7.384767 5.989905 5.452197 5.328091 5.391192 4.530580 4.777048 5.575702 4.176976 4.629205 5.168387 4.126302 5.086926 5.575598 5.827657 3.499453 2.528027 3.955149 4.603836 4.950015 4.083266 0.964599 1.569706 0.000000 3.936855 3.083262 4.651271 5.008881 5.013549 7.444685 6.778006 4.110947 7.318318 2.779893 1.807518 4.120361 4.879003 2.726079 3.047559 3.001811 6.334799 6.915402 6.228305 7.323287 6.725637 6.967066 4.000414 4.445469 3.415074 6.257888 6.300058 5.386126 5.472972 5.768251 4.763174 6.613682 6.931233 7.319252 0.000000 4.783508 3.841305 4.997266 5.760366 5.792664 8.343092 7.649742 4.839578 8.252844 3.437240 2.492235 4.626035 5.477564 3.211782 3.562235 3.674065 7.037386 7.602735 7.020445 8.287235 7.681891 7.928518 4.948447 5.387073 4.314050 7.166493 7.199589 6.310675 6.260161 6.461651 5.575235 7.460504 7.805681 8.120007 0.964653 0.000000 3.360553 3.638303 4.074686 5.297114 5.127823 7.070389 6.452595 4.493532 7.009349 3.438016 2.499389 3.525586 4.261837 1.745351 2.172198 2.122094 5.709342 6.372848 5.646730 7.127960 6.644835 6.688328 3.867727 4.480595 3.387288 5.789544 5.738565 5.001370 5.258424 5.527290 4.437935 5.948284 6.360827 6.583449 0.989243 1.566896 0.000000 4.433925 3.121805 7.502322 2.726587 3.052895 4.379374 4.098000 2.942910 3.651615 3.710032 4.362610 6.580617 6.462535 6.391427 6.374929 5.692047 6.541285 6.841431 5.721153 2.805248 1.828274 3.163053 2.767623 1.814681 3.361360 4.327967 4.641202 3.644345 4.076076 4.994386 4.085315 5.422218 5.044474 6.370891 5.763037 6.665467 5.937975 0.000000 5.340425 3.338534 8.020544 3.198577 3.732235 5.242448 4.992646 3.376632 4.474262 3.974919 4.739002 7.135777 7.041363 7.125360 7.062784 6.491493 7.138553 7.337363 6.348965 3.433194 2.479846 3.833636 3.429192 2.454217 3.850464 5.029656 5.451206 4.353175 4.946476 5.835279 5.001993 6.345485 5.969672 7.291851 6.240047 7.097295 6.528186 0.964876 0.000000 4.237226 2.863322 7.765995 1.747323 2.169511 4.330764 3.848038 2.083458 3.779865 3.213018 3.920055 6.836980 6.821908 6.243220 6.373627 5.527251 7.057081 7.453779 6.261651 3.392172 2.466976 3.797845 3.083130 2.211661 3.629625 4.889301 5.048888 4.162125 3.464974 4.315301 3.596819 5.542898 5.111921 6.480633 5.441796 6.310201 5.667198 0.989141 1.565094 0.000000 4.389997 2.941604 3.390867 5.616137 5.765773 7.347431 6.978529 4.852104 6.895610 3.508137 3.093535 2.788357 3.310021 3.658533 3.167402 3.795075 4.595514 4.856472 4.526030 6.246027 5.697246 5.712427 2.753008 3.301564 1.780929 4.802619 5.262896 3.938984 6.317832 6.964934 5.568745 6.332422 6.733334 7.120198 2.843702 3.484006 2.970788 4.928235 5.236616 5.116765 0.000000 4.182952 2.670535 3.700035 5.306936 5.440735 7.402864 6.919351 4.458611 7.051444 2.983745 2.370773 3.122131 3.796435 3.226289 2.961596 3.436474 5.206910 5.589859 5.129857 6.614484 6.021788 6.148465 3.062815 3.573714 2.170039 5.315843 5.633128 4.419689 6.016622 6.565226 5.271567 6.456095 6.830101 7.232798 1.890501 2.522039 2.164484 5.119389 5.476037 5.119265 0.976492 0.000000 0.986177 3.459048 4.902300 3.842805 3.378156 3.935846 3.503785 3.562346 3.770018 3.711213 3.472295 3.958279 3.940019 2.991417 3.121271 2.138701 4.393527 5.120041 3.793969 3.977808 3.681422 3.559705 1.759011 2.337997 2.309320 3.051513 2.840934 2.335179 3.045758 3.729212 2.178326 3.104293 3.310740 3.967914 3.719516 4.646929 3.290681 3.668651 4.535956 3.601340 3.654931 3.580110 0.000000 4.258137 3.763022 2.428413 6.204314 6.219068 7.357942 7.055381 5.487398 6.954175 4.278462 3.753506 1.816566 2.395712 3.194661 2.504036 3.432733 3.833413 4.139161 3.913367 6.377013 5.961805 5.724239 2.956346 3.711918 2.118168 4.502843 4.922161 3.754561 6.509580 7.129133 5.670942 5.990670 6.519309 6.697129 3.130946 3.731602 2.956834 5.465780 5.872414 5.695388 0.980306 1.540198 3.621841 0.000000 0.979273 4.983695 5.372709 4.805747 4.091653 3.338599 3.050298 4.725047 3.483412 5.141200 4.846954 4.500744 4.306255 3.288928 3.519031 2.339139 4.415900 5.274268 3.818939 4.212615 4.249207 3.749585 3.111909 3.673366 3.738563 3.097186 2.423185 2.839121 3.015923 3.504820 2.138075 1.829365 2.209119 2.556042 4.835331 5.671951 4.187504 4.756147 5.693256 4.683851 4.984098 4.914571 1.555698 4.731081 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1126,-.1073,1.5878;.5527,2.8152,-1.3279;4.6204,-1.5328,-.0307;-2.2022,3.0521,-.1519;-2.3296,2.4417,.6049;-3.6964,-1.2651,.9788;-3.4021,-.3903,1.3023;-1.2419,3.2472,-.1673;-3.4899,-1.2589,.0178;.5166,3.4692,-.6177;1.2326,3.1956,-.008;3.6886,-1.2853,-.0738;3.2004,-2.1034,-.3338;2.605,.1412,2.0994;3.007,-.4013,1.3904;1.6392,-.0053,2.0025;2.2541,-3.5097,-.767;2.5264,-3.8473,-1.6293;1.3187,-3.2237,-.8855;-2.9195,-1.3612,-1.7008;-2.6329,-.448,-1.9055;-2.0893,-1.8556,-1.5741;.2766,.1012,-1.1202;-.4141,.598,-1.6055;1.1554,.4922,-1.3299;-.3342,-2.5632,-.9943;-.6655,-2.6648,-.0779;-.0599,-1.6206,-1.0583;-2.5216,1.1562,1.8567;-2.6697,1.4638,2.7597;-1.619,.7555,1.8514;-1.3813,-2.5909,1.5935;-2.2876,-2.2193,1.4687;-1.4551,-3.3063,2.2364;2.6732,2.5878,.8988;3.3852,3.1379,1.2468;2.6852,1.7467,1.4195;-2.0065,1.2467,-2.1857;-2.0806,1.6861,-3.0415;-2.1684,1.9407,-1.4998;2.8599,.9944,-1.4491;2.8854,1.6587,-.7339;.0109,.0057,.616;3.2304,.1878,-1.0331;-.4436,-1.0232,1.6906; 0.3092331 0.2581307 0.1959445 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 6.01D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 939 938 938 938 939 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24046349760 -1147.26889380390 -0.028430306304 -1147.26900707023 -0.000113266323 -1147.26902831952 -0.000021249296 -1147.26903939459 -0.000011075068 -1147.26903947703 -0.000000082436 -1147.26903950255 -0.000000025523 -1147.26903950303 -0.000000000486 -1147.26903950 8 1.143207322605e+03 -5.618245882259e+03 1.874245213086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4185.100S Thu Jul 18 11:55:13 2024 -19.12901 -19.12876 -19.12821 -19.12815 -19.12656 -19.12437 -19.12262 -19.12064 -19.11922 -19.11722 -19.11602 -19.11459 -19.11281 -19.11269 -19.11247 -1.02960 -1.02302 -1.02093 -1.01939 -1.01679 -1.01272 -1.01044 -1.00786 -1.00627 -1.00300 -0.99793 -0.99348 -0.99286 -0.99006 -0.98751 -0.54441 -0.54329 -0.53846 -0.53812 -0.53623 -0.53398 -0.53117 -0.53067 -0.52863 -0.52575 -0.52382 -0.52271 -0.52001 -0.51941 -0.51821 -0.45030 -0.43821 -0.42692 -0.42397 -0.41995 -0.41090 -0.40656 -0.40007 -0.39649 -0.39055 -0.38754 -0.38436 -0.37859 -0.37456 -0.36528 -0.33196 -0.33024 -0.32922 -0.32817 -0.32720 -0.32444 -0.32333 -0.32152 -0.32083 -0.31917 -0.31861 -0.31770 -0.31502 -0.31461 -0.31379 -0.00282 0.02523 0.02815 0.03973 0.05387 0.06460 0.06971 0.07278 0.07875 0.09090 0.09938 0.10307 0.10609 0.11437 0.11606 0.11874 0.12650 0.13015 0.13465 0.13724 0.14273 0.14753 0.15140 0.15677 0.15862 0.16232 0.16666 0.17241 0.17758 0.18006 0.18156 0.18508 0.19085 0.19970 0.19996 0.20268 0.20549 0.20869 0.21556 0.21945 0.22076 0.22501 0.22732 0.23197 0.23648 0.24013 0.24202 0.24571 0.25080 0.25520 0.25760 0.25902 0.26320 0.26442 0.27439 0.27573 0.27662 0.27980 0.28003 0.28309 0.28544 0.28825 0.29203 0.29322 0.29703 0.30000 0.30325 0.30431 0.31465 0.31837 0.32585 0.33551 0.34359 0.35109 0.35660 0.36606 0.37527 0.38918 0.39753 0.41794 0.42338 0.43176 0.44181 0.45439 0.46313 0.47100 0.47465 0.48388 0.48974 0.50078 0.50224 0.50532 0.50803 0.51205 0.52084 0.52504 0.53038 0.53405 0.53856 0.54385 0.54677 0.55118 0.55223 0.56127 0.56587 0.56671 0.56803 0.57254 0.57931 0.58610 0.59092 0.60626 0.60823 0.61502 0.61749 0.62697 0.63380 0.63919 0.64430 0.65032 0.65615 0.66135 0.66838 0.67695 0.67759 0.68917 0.69533 0.70127 0.70935 0.71430 0.72412 0.73255 0.73824 0.74032 0.75080 0.75763 0.75900 0.76411 0.76917 0.77833 0.78217 0.78932 0.79411 0.80146 0.80682 0.81991 0.82299 0.82421 0.83008 0.83520 0.84180 0.84800 0.85434 0.86016 0.86299 0.86682 0.87176 0.87642 0.87914 0.88242 0.88524 0.89381 0.89971 0.90234 0.91195 0.91365 0.91682 0.92343 0.92509 0.92936 0.93806 0.93882 0.94669 0.94883 0.95233 0.96173 0.96258 0.97014 0.97230 0.98099 0.98561 0.98831 0.99914 1.00049 1.00155 1.01105 1.01529 1.02065 1.02373 1.02606 1.03048 1.03481 1.03737 1.04273 1.04889 1.05279 1.05495 1.06315 1.06897 1.07097 1.07130 1.07654 1.08081 1.09164 1.09453 1.10076 1.10461 1.10701 1.11266 1.11891 1.12579 1.12718 1.13023 1.13691 1.13994 1.15020 1.15270 1.16169 1.16741 1.17208 1.17763 1.17931 1.18314 1.19344 1.20070 1.20947 1.21249 1.21359 1.22084 1.22273 1.23223 1.23916 1.24573 1.25108 1.25503 1.26497 1.27307 1.27600 1.27946 1.28855 1.29896 1.30128 1.30565 1.31202 1.32583 1.32786 1.33573 1.34260 1.34779 1.35296 1.35830 1.36908 1.37057 1.37622 1.37873 1.39164 1.40023 1.40096 1.41290 1.42222 1.42487 1.43259 1.43766 1.44862 1.45097 1.45631 1.46876 1.47884 1.48587 1.49700 1.50819 1.51022 1.52027 1.52073 1.53351 1.54035 1.54902 1.55139 1.55908 1.56248 1.57270 1.57570 1.58533 1.59081 1.60186 1.61045 1.62614 1.63073 1.63496 1.65619 1.66485 1.66921 1.68777 1.69477 1.70133 1.71005 1.72430 1.75119 1.75473 1.76251 1.77436 1.79567 1.79916 1.81794 1.83163 1.84259 1.84666 1.86120 1.88085 1.88779 1.89859 1.92677 1.93528 1.95234 1.97793 2.00722 2.03602 2.04919 2.05723 2.06762 2.07746 2.09115 2.09757 2.10089 2.11327 2.13512 2.17067 2.18678 2.20102 2.20758 2.22841 2.24346 2.26311 2.28355 2.29252 2.29364 2.31770 2.33175 2.33529 2.34389 2.35243 2.36377 2.37515 2.39306 2.49091 2.68950 2.71583 2.72895 2.73776 2.73894 2.75147 2.75702 2.76214 2.77963 2.78233 2.79839 2.80074 2.81240 2.81545 2.83201 2.85173 2.87202 2.88133 2.88453 2.89378 2.90813 2.91492 2.92167 2.96083 2.97255 2.98748 2.99772 3.03347 3.10346 3.11329 3.11721 3.13352 3.14455 3.15535 3.15877 3.16707 3.18969 3.20116 3.20361 3.21266 3.22695 3.22998 3.24426 3.25205 3.25991 3.26687 3.27104 3.28524 3.29467 3.30291 3.30915 3.31308 3.31834 3.33696 3.34133 3.34423 3.34677 3.36218 3.36760 3.36908 3.37991 3.38155 3.39515 3.41079 3.41421 3.42158 3.42567 3.42892 3.43251 3.44061 3.44254 3.45491 3.46159 3.46801 3.47654 3.48145 3.48502 3.48713 3.49096 3.49463 3.50244 3.50569 3.51173 3.51954 3.52650 3.53077 3.53427 3.54948 3.55379 3.55924 3.56937 3.57396 3.58864 3.59380 3.59953 3.60549 3.60945 3.61653 3.62389 3.63568 3.64205 3.65791 3.67749 3.76696 3.80249 3.81576 3.83836 3.84235 3.85115 3.86443 3.87008 3.89138 3.91611 3.94457 3.94753 3.95937 3.97751 3.98951 3.99344 4.00532 4.02424 4.03380 4.03647 4.03801 4.04859 4.07591 4.08052 4.12353 4.13811 4.14409 4.15708 4.16205 4.16685 4.17611 4.18127 4.18483 4.18911 4.19149 4.19679 4.21196 4.21322 4.22301 4.22747 4.23834 4.24967 4.27590 4.28457 4.29311 4.30348 4.31595 4.32127 4.33139 4.33856 4.34904 4.36203 4.37313 4.37648 4.38942 4.39760 4.41230 4.41490 4.41899 4.42931 4.46172 4.52726 4.63996 4.64563 4.65197 4.65418 4.65425 4.66060 4.68693 4.72156 4.73490 4.74588 4.75471 4.78001 4.80143 4.80938 4.83173 4.83922 4.84247 4.86357 4.87122 4.87867 4.88650 4.89153 4.90098 4.91390 4.92442 4.92937 4.93696 4.96501 4.96989 4.98444 5.02300 5.04454 5.04826 5.05377 5.05805 5.06453 5.06918 5.06969 5.07988 5.13418 5.14191 5.14914 5.16331 5.18075 5.18413 5.19176 5.19803 5.20255 5.21100 5.22523 5.22978 5.23828 5.25474 5.26020 5.26892 5.27634 5.28054 5.28614 5.29154 5.29752 5.29831 5.31076 5.31652 5.31905 5.32511 5.32715 5.33092 5.33658 5.34369 5.34571 5.36295 5.36635 5.37363 5.37976 5.38334 5.38779 5.39268 5.39918 5.40277 5.40899 5.41224 5.42315 5.42419 5.43300 5.43725 5.44485 5.44786 5.45411 5.45590 5.46659 5.47131 5.47604 5.48532 5.49696 5.50611 5.51551 5.52287 5.53381 5.53907 5.54855 5.55799 5.56303 5.57335 5.57577 5.57746 5.58036 5.58238 5.58364 5.59048 5.59540 5.59963 5.60317 5.61014 5.62019 5.62102 5.62302 5.62394 5.63083 5.63664 5.64823 5.66734 5.67351 5.68546 5.69433 5.69677 5.70618 5.72440 5.72921 5.74282 5.74748 5.76013 5.76932 5.77437 5.78467 5.79875 5.80587 5.82990 5.83527 5.86637 5.87429 5.88553 5.88762 5.91909 5.93123 5.95035 5.96896 5.98197 5.99803 6.00445 6.03886 6.94278 6.94834 6.95655 6.95945 6.96308 6.98017 6.98326 6.99465 6.99610 7.00848 7.01049 7.01353 7.01719 7.02194 7.02629 7.02920 7.03858 7.04527 7.05344 7.05883 7.06747 7.07697 7.08726 7.09691 7.10609 7.12461 7.13157 7.14525 7.15982 7.20856 14.36788 14.36905 14.37199 14.37795 14.37989 14.38124 14.38822 14.39025 14.39175 14.39550 14.39680 14.40015 14.40142 14.40270 14.40369 14.40608 14.40788 14.41257 14.41419 14.41646 14.42105 14.42737 14.43478 14.43866 14.43980 14.44643 14.45232 14.45653 14.45786 14.46513 14.46827 14.47401 14.48305 14.48535 14.48917 14.49307 14.49758 14.50065 14.50664 14.50815 14.51646 14.52260 14.54767 14.57229 14.57969 14.66247 14.66650 14.67907 14.68126 14.68517 14.69336 14.69759 14.69868 14.70393 14.71584 14.71800 14.72153 14.75335 14.77268 14.81479 15.05524 15.05755 15.06317 15.06387 15.06702 15.07025 15.07140 15.07327 15.07639 15.08162 15.08238 15.08372 15.08678 15.09023 15.09934 50.01794 50.02006 50.02384 50.03002 50.03708 50.04794 50.05282 50.05888 50.06338 50.08403 50.08990 50.09061 50.09892 50.10613 50.15031 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.956626 0.315756 0.298270 -0.912310 0.462998 -0.872949 0.411811 0.443505 0.451157 -0.751408 0.438710 -0.757691 0.484505 -0.881452 0.424587 0.464532 -0.821811 0.302887 0.516451 -0.810089 0.428063 0.378427 -0.886993 0.423331 0.460179 -0.959886 0.443609 0.514580 -0.780550 0.298039 0.472659 -0.775038 0.442726 0.326762 -0.772959 0.294115 0.470958 -0.763578 0.294397 0.465600 -0.821614 0.388514 0.544348 0.427649 0.435827 -0.00000 6.6546 -1.5301 1.2692 6.9452 -111.8151 -111.6475 -93.5669 -6.5259 -9.6156 -0.3632 -6.1386 -5.9710 12.1096 -6.5259 -9.6156 -0.3632 235.5260 -86.3766 -3.2638 64.8194 12.6587 19.3937 -50.7722 14.1578 28.3948 56.0262 -3371.0799 -2947.6135 -1104.2432 -239.6180 5.7444 182.3077 51.6623 -113.8250 -55.9301 -943.6957 -814.8548 -478.9011 119.9188 -71.4116 -126.5687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF129 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2690395 RMSD=7.806e-09 Dipole=-2.6140993,0.7917793,-0.0768982 Quadrupole=-0.9610525,-7.8289575,8.79001,5.1743396,-4.0322301,-4.7692281 PG=C01 [X(H30O15)] 0 0.003293618 0.5550789947 -1.4932803242 0 0.8690166567 1.9267779103 2.3607996703 0 -4.7926878822 0.6295595238 0.5179925397 0 3.3776842486 1.5060737827 0.7614214407 0 3.1816452336 1.2879303801 -0.174219393 0 2.6600712755 -2.0947202479 -2.1828076986 0 2.7941304496 -1.1307075318 -2.086602386 0 2.618584255 2.0464155087 1.0650835637 0 2.5129547002 -2.4194805824 -1.2668729241 0 1.1800325995 2.7451009914 1.9521085345 0 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-2.2899252396 -3.5576611799 0 -1.1897835997 3.5620402866 0.7502827151 0 -1.5768726236 4.4442162593 0.8001100094 0 -1.6081616577 3.112809825 -0.0254452798 0 2.4366676945 -0.7455375265 1.9775665193 0 2.7352307575 -0.7896024225 2.8940293662 0 2.8784276038 0.0435896704 1.5769093097 0 -2.0137681288 1.3425300926 2.3255486521 0 -1.7527372626 2.1963626294 1.9301138927 0 -0.0204116579 0.2781117301 -0.5470918666 0 -2.7300538119 1.0215176622 1.7382787464 0 -0.1318817338 -0.2734902903 -1.9974383519