Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF187 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:1.3112,2.8883,-.6906;-1.9159,3.5514,.4908;-.6282,5.1992,.0239;2.8027,-2.4196,-1.2402;3.457,-2.8937,-1.7636;3.4544,.188,-1.1021;3.1986,.3336,-.1673;3.0895,-1.4733,-1.2523;2.7674,.6319,-1.6086;-2.7321,2.9931,.4259;-3.4746,3.588,.5683;-.4963,4.4351,.5936;.1765,3.8868,.1252;-2.7076,1.1883,-1.7044;-2.7761,1.8872,-1.0261;-3.0027,.3803,-1.24;-1.4658,-2.954,-.5881;-.8489,-2.6014,-1.2696;-.9368,-2.9722,.2279;-2.5599,.6695,1.9319;-2.6506,1.5298,1.4763;-2.9215,.0271,1.2931;-3.2929,-1.0584,-.169;-4.1513,-1.4861,-.2439;-2.6189,-1.7706,-.3253;2.8084,-2.6125,1.5278;2.8759,-2.6596,.5526;2.8876,-1.6643,1.7121;-.0803,.6354,-1.3311;-1.0199,.8641,-1.533;-.0981,.3159,-.3982;.1376,-2.7693,1.7265;-.1074,-2.9896,2.6308;1.1268,-2.7929,1.6952;-.0462,-.0625,1.2905;-.0511,-1.031,1.4476;-.9199,.2651,1.6164;.2874,-1.9037,-2.3992;.1862,-.9731,-2.1141;1.1567,-2.166,-2.0441;2.6289,.3554,1.5204;2.8809,1.0937,2.0842;.7974,2.1019,-.9858;1.6477,.3431,1.5141;1.8788,2.5439,.0069; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372100/Gau-35184.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372100/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF187/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/ CONF187 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 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 43 45 10 12 12 5 8 27 40 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 1.7176 0.9847 0.963 0.991 1.6753 0.9622 0.9627 0.9889 1.8103 1.8492 0.9801 1.7076 0.962 1.7814 0.9621 1.8257 1.8031 0.9862 0.9763 0.9775 1.727 1.8169 0.9845 0.9727 1.673 1.7476 1.855 0.9777 0.9755 1.7183 1.8584 0.9619 0.993 0.9787 0.9692 1.6995 0.9879 0.9862 1.8087 1.7436 1.7314 0.9624 0.99 1.7706 0.9812 0.9883 1.7561 0.9785 0.9751 0.9625 0.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 18 18 39 7 7 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 27 40 27 40 40 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 39 40 40 42 44 44 105.1911 104.6747 103.8319 105.5145 116.4601 115.8604 97.3066 96.9876 118.994 99.9385 104.3213 104.4787 106.1136 114.4028 112.4492 118.2742 116.777 88.445 105.4548 104.8168 104.7015 103.9118 97.6978 95.3182 104.2745 106.7007 104.848 103.8809 102.1251 94.5084 88.2439 116.6557 111.5174 119.9559 114.0279 105.929 103.3494 99.28 99.5567 104.5504 104.9244 108.9414 97.1244 95.4086 139.4174 125.919 123.4052 85.3208 106.1739 110.2148 97.1728 111.8279 102.8692 95.8911 105.6644 102.2568 137.2333 97.132 103.7022 103.9979 118.7238 108.2733 105.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 35 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 35 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 44 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 44 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 41 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 41 4 1 14 14 1 4 2 1 4 4 1 1 2 2 1 4 3 6 1 2 1 4 1 14 14 1 4 2 1 4 4 1 1 2 2 1 4 3 6 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.5437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.1696 175.9947 178.2649 175.7284 173.4554 177.2638 172.1854 172.9552 170.0217 179.1731 168.2885 177.9397 175.7921 171.6281 175.4612 182.9207 181.197 171.6343 179.3401 185.1054 180.3347 172.5472 173.8286 179.1895 170.6442 171.4931 177.3864 179.7041 184.4662 188.8087 180.0805 176.7287 173.269 185.4079 179.3126 184.673 190.5209 170.4785 181.9062 186.3842 193.5772 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 43 43 45 45 13 13 13 45 45 45 5 5 27 27 40 40 5 5 8 8 40 40 5 5 8 8 27 27 8 8 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 30 31 31 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 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 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 7 9 7 9 7 9 28 34 28 34 28 34 18 39 18 39 18 39 42 44 42 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 39 40 39 40 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 36 37 44 36 37 44 36 37 44 18 40 18 40 18 40 31 37 44 31 37 44 31 37 44 7 42 7 42 7 42 0.566 -109.9769 -108.3106 141.1464 34.0019 -72.723 -177.5707 142.2515 35.5265 -69.3211 -141.0311 112.0642 -21.058 -127.9627 98.6583 -8.2464 123.1455 -136.4293 12.2159 112.6412 -87.8733 12.5519 124.3534 -136.0794 -125.3394 -25.7722 -24.6112 74.956 163.3302 -74.8269 -90.3559 31.487 -49.5881 -159.7166 83.2558 -26.8727 -178.8139 71.0576 133.0333 37.0932 -98.19 165.87 20.4867 -75.4534 -135.8859 -39.6474 98.9549 -164.8065 -21.1823 75.0563 -17.2752 104.9541 -131.2428 80.5424 -157.2283 -33.4251 62.7276 163.1336 -36.9775 -41.7225 58.6836 -141.4275 1.4177 -96.2848 129.428 111.5129 13.8104 -120.4768 177.6943 -26.2483 67.672 67.6825 -136.2601 -42.3398 -78.5215 27.4249 31.0844 137.0308 16.4294 -102.5851 127.6516 -85.5508 155.4347 25.6714 -45.2271 -160.034 66.8055 59.1362 -55.6706 171.1688 2.0475 163.8785 -83.7635 106.6847 -91.4843 20.8736 99.6023 -14.3189 -154.894 -9.4004 -123.3217 96.1033 -150.38 95.6987 -44.8763 -65.4142 -169.8988 40.817 -63.6676 144.5372 40.0526 -34.9631 78.3782 -134.7238 -162.3036 -48.9623 97.9357 88.2985 -158.3601 -11.4621 -16.4057 114.777 96.4377 -132.3796 -134.2625 -3.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1455.7783270456 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= 9.04D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00153 0.00208 0.00238 0.00258 0.00332 0.00357 0.00359 0.00379 0.00393 0.00440 0.00453 0.00467 0.00548 0.00631 0.00679 0.00707 0.00791 0.00827 0.00923 0.01268 0.01296 0.01379 0.01664 0.01708 0.01880 0.02064 0.02161 0.02300 0.02484 0.02701 0.02830 0.02920 0.03004 0.03142 0.03331 0.03416 0.03457 0.03561 0.03633 0.03824 0.03981 0.04065 0.04067 0.04163 0.04205 0.04350 0.04477 0.04544 0.04588 0.04627 0.04774 0.04915 0.04992 0.05078 0.05235 0.05407 0.05419 0.05489 0.05520 0.05626 0.05725 0.05803 0.05861 0.05972 0.05991 0.06096 0.06177 0.06190 0.06336 0.06371 0.06523 0.06543 0.06598 0.06857 0.06992 0.07127 0.07197 0.07259 0.07341 0.07382 0.07550 0.07604 0.07734 0.07946 0.08088 0.08169 0.08293 0.08479 0.08583 0.08872 0.09186 0.10153 0.10290 0.11217 0.12002 0.12435 0.15096 0.15953 0.40300 0.42690 0.43176 0.44494 0.45547 0.45917 0.47105 0.47666 0.47877 0.48070 0.48388 0.48809 0.49068 0.49625 0.49949 0.50382 0.50472 0.50934 0.51109 0.51878 0.52280 0.53612 0.54967 0.55008 0.55046 0.55110 0.55167 0.55424 0.55972 0.57451 -1.18762348e-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 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 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 3.30182 1.85899 1.83676 1.86744 3.28536 1.82371 1.82386 1.86555 3.48004 3.48059 1.84722 3.31062 1.82526 3.47973 1.82324 3.45288 3.43889 1.86676 1.84938 1.85041 3.36857 3.45512 1.86012 1.84731 3.25916 3.38198 3.45477 1.85057 1.85032 3.34471 3.45364 1.82305 1.87299 1.84993 1.84428 3.28322 1.86202 1.86050 3.38620 3.39461 3.38714 1.82326 1.86972 3.41544 1.85220 1.86268 3.31385 1.85739 1.84856 1.82376 1.86074 1.80614 1.88696 1.79384 1.85220 2.10851 2.11042 1.59819 1.74122 1.92492 1.81943 1.81819 1.93526 1.85687 2.01778 1.96107 2.10095 2.07432 1.43235 1.92166 1.89405 1.83605 1.82742 1.71613 1.65492 1.82354 1.86934 1.89183 1.82571 1.79569 1.64664 1.42619 2.09247 1.98522 2.09929 1.98575 1.85528 1.81593 1.81483 1.79370 1.81977 1.84299 1.93416 1.74268 1.62849 2.38506 2.21184 2.07588 1.48116 1.86112 2.07816 1.64540 1.95304 1.75506 1.53664 1.85591 1.86847 2.42989 1.66077 1.86681 1.81851 2.30126 2.10947 1.86322 3.06628 3.12550 3.05497 3.10264 3.05193 3.02455 3.05866 3.04176 3.02970 2.99170 3.10281 2.92628 3.11607 3.05127 2.96472 2.95817 3.18057 3.17022 2.98386 3.11913 3.14962 3.18362 3.06371 2.95668 3.11653 3.03762 3.03388 3.12226 3.14783 3.17617 3.20217 3.13886 3.11960 3.01769 3.20647 3.11992 3.21356 3.29928 3.00842 3.18275 3.34741 3.41192 0.04047 -2.01434 -1.84662 2.38176 0.54175 -1.29304 -3.10188 2.46372 0.62892 -1.17991 -2.50593 1.85950 -0.38783 -2.30558 1.52851 -0.38924 2.21128 -2.24283 0.31929 2.14836 -1.42077 0.40831 2.10437 -2.46925 -2.17347 -0.46390 -0.53119 1.17837 2.24243 -1.06170 -2.03063 0.94843 -0.76679 -2.77038 1.64557 -0.35802 -3.06742 1.21217 2.23227 0.55937 -1.75294 2.85734 0.30879 -1.36412 -2.28989 -0.60367 1.78435 -2.81262 -0.30401 1.38221 -0.26424 1.82442 -2.21362 1.45402 -2.74050 -0.49535 1.06836 2.87125 -0.63834 -0.76841 1.03448 -2.47511 -0.12070 -1.69843 2.22393 1.83058 0.25285 -2.10798 -2.84957 -0.28819 1.30406 1.47473 -2.24708 -0.65483 -1.31530 0.53492 0.66551 2.51574 0.24988 -1.83478 2.20045 -1.54798 2.65054 0.40258 -0.84723 -2.84693 0.81185 0.99007 -1.00963 2.64915 -0.21647 2.50417 -1.67192 1.65069 -1.91185 0.19525 1.80662 -0.16711 -2.60254 -0.11802 -2.09174 1.75601 -2.53262 1.77684 -0.65859 -1.21965 -3.09868 0.64942 -1.22961 2.45161 0.57258 -0.68708 1.24539 -2.28508 -2.97285 -1.04038 1.71233 1.38967 -2.96105 -0.20833 -0.43036 2.65455 1.51246 -1.68583 -2.19183 0.89307 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 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0.00029 -0.00006 0.00019 -0.00035 0.00016 0.00000 0.00006 -0.00004 0.00007 -0.00016 -0.00007 0.00004 0.00017 -0.00010 0.00016 0.00043 0.00002 0.00022 -0.00018 0.00029 -0.00004 -0.00048 -0.00028 0.00005 -0.00027 0.00008 0.00002 0.00019 0.00009 -0.00014 -0.00011 -0.00005 0.00010 -0.00000 0.00012 -0.00025 -0.00005 0.00013 -0.00021 -0.00013 -0.00036 0.00000 0.00032 -0.00004 -0.00009 -0.00005 -0.00008 -0.00020 0.00007 0.00011 -0.00005 -0.00002 0.00030 0.00001 0.00011 0.00008 -0.00003 -0.00002 0.00002 0.00014 -0.00009 -0.00041 -0.00021 -0.00056 -0.00021 -0.00056 0.00011 -0.00004 -0.00031 -0.00002 -0.00017 -0.00044 0.00056 0.00049 0.00036 0.00029 -0.00009 -0.00017 -0.00016 -0.00013 -0.00007 -0.00004 -0.00036 -0.00033 -0.00033 -0.00013 0.00003 0.00023 0.00014 0.00034 -0.00217 0.00046 -0.00171 0.00092 -0.00003 -0.00022 0.00028 0.00009 0.00023 0.00004 -0.00009 0.00008 0.00015 0.00032 0.00010 0.00027 -0.00015 -0.00013 0.00013 0.00015 -0.00009 -0.00006 -0.00021 -0.00045 -0.00063 -0.00002 -0.00026 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0.00004 0.00001 0.00058 0.00016 -0.00020 0.00038 -0.00004 0.00014 0.00016 -0.00022 0.00015 0.00017 -0.00021 0.00005 -0.00010 -0.00017 0.00014 -0.00001 -0.00007 -0.00013 -0.00008 0.00007 -0.00017 -0.00011 0.00003 -0.00019 -0.00013 0.00001 -0.00012 -0.00063 -0.00011 -0.00062 0.00016 -0.00036 -0.00000 -0.00017 -0.00001 -0.00041 -0.00058 -0.00043 -0.00041 -0.00057 -0.00042 -0.00041 0.00175 -0.00040 0.00176 -0.00004 0.00212 3.30193 1.85899 1.83675 1.86742 3.28560 1.82369 1.82388 1.86555 3.47973 3.48051 1.84719 3.31061 1.82525 3.48023 1.82325 3.45271 3.43896 1.86674 1.84938 1.85041 3.36866 3.45506 1.86010 1.84731 3.25945 3.38213 3.45474 1.85056 1.85032 3.34457 3.45354 1.82305 1.87296 1.84994 1.84425 3.28347 1.86201 1.86049 3.38627 3.39463 3.38709 1.82325 1.86968 3.41548 1.85220 1.86270 3.31365 1.85740 1.84856 1.82375 1.86074 1.80623 1.88674 1.79384 1.85214 2.10820 2.11103 1.59826 1.74154 1.92439 1.81935 1.81824 1.93566 1.85680 2.01780 1.96085 2.10119 2.07419 1.43254 1.92194 1.89392 1.83613 1.82741 1.71630 1.65476 1.82353 1.86908 1.89145 1.82572 1.79592 1.64657 1.42629 2.09196 1.98534 2.09919 1.98613 1.85532 1.81592 1.81509 1.79384 1.81980 1.84301 1.93405 1.74260 1.62868 2.38506 2.21201 2.07548 1.48142 1.86113 2.07819 1.64536 1.95306 1.75492 1.53657 1.85590 1.86870 2.42978 1.66092 1.86726 1.81852 2.30147 2.10929 1.86351 3.06627 3.12499 3.05477 3.10277 3.05172 3.02462 3.05882 3.04152 3.02976 2.99160 3.10279 2.92604 3.11617 3.05135 2.96456 2.95817 3.18048 3.17042 2.98360 3.11898 3.14933 3.18373 3.06393 2.95688 3.11639 3.03745 3.03386 3.12251 3.14816 3.17641 3.20220 3.13898 3.11994 3.01767 3.20660 3.12022 3.21352 3.29926 3.00852 3.18299 3.34755 3.41150 0.04052 -2.01465 -1.84653 2.38148 0.54168 -1.29318 -3.10206 2.46341 0.62854 -1.18034 -2.50523 1.86008 -0.38740 -2.30528 1.52842 -0.38946 2.21105 -2.24289 0.31923 2.14847 -1.42113 0.40812 2.10413 -2.46933 -2.17324 -0.46351 -0.53089 1.17884 2.24018 -1.06116 -2.03243 0.94941 -0.76695 -2.77073 1.64575 -0.35803 -3.06713 1.21227 2.23223 0.55949 -1.75276 2.85769 0.30893 -1.36381 -2.29005 -0.60385 1.78458 -2.81240 -0.30411 1.38210 -0.26447 1.82404 -2.21429 1.45394 -2.74074 -0.49588 1.06852 2.87133 -0.63840 -0.76823 1.03458 -2.47515 -0.11998 -1.69804 2.22413 1.83098 0.25293 -2.10809 -2.84953 -0.28865 1.30374 1.47526 -2.24704 -0.65465 -1.31497 0.53542 0.66539 2.51578 0.24989 -1.83419 2.20061 -1.54818 2.65092 0.40254 -0.84709 -2.84677 0.81163 0.99022 -1.00946 2.64894 -0.21641 2.50407 -1.67208 1.65084 -1.91186 0.19517 1.80648 -0.16719 -2.60247 -0.11819 -2.09185 1.75605 -2.53281 1.77671 -0.65858 -1.21977 -3.09931 0.64931 -1.23023 2.45176 0.57222 -0.68708 1.24523 -2.28509 -2.97327 -1.04096 1.71191 1.38926 -2.96162 -0.20875 -0.43077 2.65630 1.51205 -1.68407 -2.19188 0.89519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001522 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.765064e-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 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 43 45 10 12 12 5 8 27 40 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 1.7472 0.9837 0.972 0.9882 1.7385 0.9651 0.9651 0.9872 1.8416 1.8419 0.9775 1.7519 0.9659 1.8414 0.9648 1.8272 1.8198 0.9878 0.9786 0.9792 1.7826 1.8284 0.9843 0.9776 1.7247 1.7897 1.8282 0.9793 0.9791 1.7699 1.8276 0.9647 0.9911 0.9789 0.9759 1.7374 0.9853 0.9845 1.7919 1.7964 1.7924 0.9648 0.9894 1.8074 0.9801 0.9857 1.7536 0.9829 0.9782 0.9651 0.9847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 18 18 39 7 7 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 27 40 27 40 40 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 39 40 40 42 44 44 103.4842 108.1148 102.7797 106.1231 120.8087 120.9182 91.5697 99.7644 110.2898 104.2458 104.1748 110.8821 106.3909 115.6104 112.3613 120.3757 118.8501 82.0676 110.1032 108.521 105.1978 104.7034 98.3269 94.82 104.4814 107.1051 108.394 104.6055 102.8854 94.3453 81.7144 119.8896 113.7448 120.2805 113.7748 106.2996 104.045 103.9822 102.7714 104.2652 105.5953 110.819 99.848 93.3055 136.6541 126.7289 118.9392 84.864 106.6341 119.0699 94.2744 111.9009 100.5573 88.0429 106.336 107.0552 139.2224 95.1551 106.9605 104.1928 131.8522 120.8635 106.7546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 35 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 44 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 41 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 4 1 14 14 1 4 2 1 4 4 1 1 2 2 1 4 3 6 1 2 1 4 1 14 14 1 4 2 1 4 4 1 1 2 2 1 4 3 6 1 2 -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 -2 175.6848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0782 175.0368 177.7683 174.8624 173.294 175.2481 174.2801 173.5891 171.4117 177.7777 167.6635 178.5377 174.8248 169.8658 169.4907 182.2333 181.64 170.9627 178.7129 180.4598 182.408 175.5374 169.4054 178.5638 174.043 173.8287 178.8923 180.3572 181.9814 183.4709 179.8433 178.74 172.9007 183.7174 178.758 184.1233 189.0349 172.3698 182.3583 191.7924 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 43 43 45 45 13 13 13 45 45 45 5 5 27 27 40 40 5 5 8 8 40 40 5 5 8 8 27 27 8 8 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 30 31 31 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 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 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 7 9 7 9 7 9 28 34 28 34 28 34 18 39 18 39 18 39 42 44 42 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 39 40 39 40 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 36 37 44 36 37 44 36 37 44 18 40 18 40 18 40 31 37 44 31 37 44 31 37 44 7 42 7 42 7 2.3189 -115.413 -105.8035 136.4646 31.0402 -74.0857 -177.7244 141.1606 36.0347 -67.604 -143.5793 106.5417 -22.2212 -132.1003 87.5772 -22.3018 126.6972 -128.5045 18.2937 123.092 -81.4039 23.3944 120.5713 -141.4778 -124.5306 -26.5798 -30.4352 67.5156 128.4816 -60.8309 -116.3463 54.3412 -43.9339 -158.7311 94.2841 -20.5131 -175.7504 69.4525 127.8999 32.0495 -100.4361 163.7135 17.6921 -78.1583 -131.2008 -34.5876 102.2356 -161.1512 -17.4183 79.195 -15.14 104.5313 -126.8311 83.3094 -157.0193 -28.3817 61.2123 164.5103 -36.5744 -44.0266 59.2714 -141.8133 -6.9153 -97.3127 127.4217 104.8848 14.4874 -120.7782 -163.2681 -16.5121 74.717 84.4958 -128.7482 -37.5191 -75.3613 30.6487 38.1311 144.1411 14.3171 -105.125 126.0763 -88.6929 151.865 23.0663 -48.5424 -163.1168 46.5156 56.7271 -57.8473 151.7851 -12.4027 143.4784 -95.7937 94.5778 -109.5411 11.1868 103.5114 -9.5746 -149.1145 -6.7619 -119.848 100.6122 -145.1083 101.8056 -37.7343 -69.881 -177.5413 37.2091 -70.4512 140.4667 32.8064 -39.3667 71.3557 -130.9252 -170.3319 -59.6095 98.1096 79.6222 -169.6554 -11.9364 -24.6576 152.0943 86.6574 -96.5907 -125.5828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0498258790 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:-.7172,2.987,-.6007;-3.8724,1.3417,.1818;-3.7647,3.5833,-.0845;3.8619,.1693,-1.1904;4.7185,.2451,-1.6286;2.5532,2.5559,-1.0353;2.1296,2.4624,-.1593;3.4469,1.0635,-1.2434;1.8118,2.6022,-1.6527;-4.1501,.4002,.0677;-5.1142,.3945,.1034;-3.2508,2.9466,.4272;-2.3377,2.9902,.0527;-2.6873,-1.0148,-1.8553;-3.2682,-.5313,-1.2336;-2.4035,-1.8114,-1.3619;1.0019,-3.1767,-.3297;1.2837,-2.5408,-1.0262;1.3293,-2.7864,.5046;-2.6406,-1.3303,1.6606;-3.2245,-.7309,1.152;-2.3805,-2.0238,1.0202;-1.7123,-3.1163,-.2836;-2.0271,-4.0245,-.3658;-.7224,-3.1627,-.2975;3.4874,.2562,1.5887;3.7395,.1658,.6471;2.8155,.964,1.5871;-.3426,.3343,-1.2908;-1.1807,-.1097,-1.558;-.2453,.1145,-.3361;1.8811,-1.8954,2.0026;2.0022,-2.2685,2.8841;2.5447,-1.1675,1.9095;-.1813,-.1258,1.439;.4601,-.8229,1.6906;-1.0777,-.5016,1.6028;1.695,-1.2864,-2.2346;.9742,-.6717,-1.9726;2.5109,-.8461,-1.9225;1.2857,2.16,1.4492;1.2345,2.684,2.258;-.6196,2.0795,-.9676;.6564,1.4104,1.5563;-.0915,2.9867,.1431; 0.3338636 0.2425952 0.1919630 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= 9.70D-05 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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 -1.09996967e+00 1.43460835e+00 1.81629629e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0.000251661 0.002071065 -0.001007360 -0.000150427 0.000330990 0.000065965 -0.000285740 0.003255927 -0.001404046 -0.001964396 -0.000849094 0.000824878 0.001621888 -0.001877710 -0.001492064 0.002990298 -0.001012475 -0.000493616 -0.001092961 0.000557652 0.003222690 0.000521192 0.000606357 -0.000019665 -0.002965116 0.002562158 -0.002352841 -0.000034258 -0.002718666 -0.000383096 -0.002383626 0.001674018 0.000379982 -0.000026196 0.000246236 0.002525291 0.001633025 -0.001187606 -0.001016747 -0.000784191 0.000651285 -0.002837688 -0.000257400 0.002361215 0.001987338 -0.000831116 -0.002578395 0.001406914 -0.001903911 -0.001538088 -0.000851871 0.000937646 -0.000009741 -0.001118913 0.002262694 -0.000057696 0.003217843 -0.000737077 -0.000109061 0.003052336 -0.000314792 0.002646435 -0.001239557 -0.000854204 -0.002073614 -0.002398813 0.000536934 0.002833482 0.000877968 -0.002674983 -0.001189155 -0.000083699 0.000095732 -0.000538982 -0.000238809 0.000781120 -0.002014498 0.001354991 0.000327820 -0.000231750 -0.003005230 0.000539506 0.004331345 0.000888880 0.001000836 -0.000251722 -0.002325040 0.000654877 -0.000212809 -0.000051281 0.000341084 0.000110854 0.001038708 -0.001581267 -0.000347654 -0.002150930 -0.000987453 -0.000965230 0.002305161 0.000270893 -0.000360891 0.000441423 0.001047202 0.000817790 0.000191574 -0.000210632 -0.001260666 0.000458031 0.000540793 -0.000362634 -0.000337238 -0.001471531 -0.001503049 -0.002579879 -0.000550169 0.003427829 0.001092188 0.003032259 -0.001180392 0.000736885 0.002209466 -0.002486258 -0.001266544 0.000995991 0.001907581 0.001483173 -0.000955638 -0.002198300 -0.001036718 -0.002605811 -0.000027785 -0.000016925 0.003029979 -0.001248299 0.002156352 0.004331345 0.001608987 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22828801824 -1147.22828944075 -0.000001422512 -1147.22828943484 0.000000005916 -1147.22828945990 -0.000000025067 -1147.22828946022 -0.000000000312 -1147.22828946029 -0.000000000070 -1147.22828946 6 1.143314046951e+03 -5.615477330959e+03 1.873022716658e+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) PT52626.100S Thu Jul 18 11:04:55 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 -0.721462 0.453580 0.317790 -0.770017 0.342624 -0.662467 0.373762 0.417662 0.310362 -0.799232 0.342930 -0.763971 0.441880 -0.777506 0.388127 0.391725 -0.782960 0.411111 0.384268 -0.743947 0.394325 0.365141 -0.781407 0.346963 0.416012 -0.680798 0.367783 0.331860 -0.869540 0.477779 0.395630 -0.811445 0.337524 0.430342 -0.879155 0.445805 0.455659 -0.783122 0.378925 0.390256 -0.729516 0.337821 0.398779 0.398396 0.311725 -0.00000 -19.13420 -19.12884 -19.12792 -19.12786 -19.12774 -19.12608 -19.12288 -19.11870 -19.11821 -19.11816 -19.11607 -19.11241 -19.11230 -19.11141 -19.10946 -1.03125 -1.02449 -1.02147 -1.02085 -1.01705 -1.01428 -1.01104 -1.00967 -1.00575 -1.00400 -0.99836 -0.99778 -0.99182 -0.98997 -0.98588 -0.55034 -0.54243 -0.54088 -0.53886 -0.53585 -0.53513 -0.52991 -0.52910 -0.52809 -0.52675 -0.52418 -0.52221 -0.52003 -0.51910 -0.51560 -0.44721 -0.44272 -0.43118 -0.42396 -0.41865 -0.41604 -0.40495 -0.40058 -0.39410 -0.39324 -0.38670 -0.38408 -0.37983 -0.37354 -0.36337 -0.33225 -0.33050 -0.32951 -0.32784 -0.32687 -0.32572 -0.32366 -0.32140 -0.32083 -0.31944 -0.31738 -0.31503 -0.31354 -0.31196 -0.30993 -0.00151 0.02444 0.03111 0.04297 0.05471 0.06339 0.07280 0.07491 0.07919 0.09095 0.10103 0.10459 0.10954 0.11422 0.11602 0.12220 0.12670 0.13103 0.13645 0.13775 0.14137 0.15161 0.15363 0.15761 0.16336 0.16780 0.17211 0.17749 0.17978 0.18371 0.19001 0.19157 0.19488 0.19583 0.19884 0.20569 0.21102 0.21624 0.21671 0.22328 0.22499 0.22807 0.23271 0.23532 0.23847 0.24383 0.24569 0.24860 0.25801 0.25932 0.25993 0.26439 0.26686 0.26969 0.27417 0.27465 0.27688 0.27847 0.28786 0.28978 0.29104 0.29266 0.29553 0.29911 0.29951 0.30465 0.30470 0.31057 0.31910 0.32555 0.33444 0.33974 0.34745 0.35780 0.37204 0.37675 0.39977 0.40717 0.41473 0.43378 0.44200 0.45699 0.45792 0.47181 0.47992 0.48640 0.49515 0.50763 0.51941 0.52441 0.53920 0.54106 0.54350 0.54660 0.55068 0.56062 0.57144 0.57531 0.57560 0.58213 0.59442 0.59681 0.60585 0.60713 0.61082 0.62014 0.62397 0.63350 0.63446 0.64569 0.65182 0.65786 0.67070 0.67684 0.68315 0.68400 0.71253 0.72233 0.73831 0.75703 0.92764 0.94619 0.95140 0.96221 0.96542 0.97836 0.98969 0.99367 0.99576 1.00545 1.01506 1.02030 1.02725 1.02872 1.03651 1.04046 1.04165 1.05617 1.05797 1.06422 1.06868 1.07297 1.07555 1.07774 1.08283 1.08798 1.09374 1.09541 1.09656 1.10040 1.10864 1.11122 1.11834 1.12582 1.13289 1.13706 1.13992 1.14704 1.15080 1.16060 1.16399 1.17466 1.19113 1.21373 1.22553 1.23973 1.25199 1.25774 1.27436 1.27660 1.28329 1.28654 1.30383 1.30437 1.31546 1.31725 1.32380 1.33146 1.34012 1.34088 1.34990 1.36321 1.36943 1.37543 1.37919 1.38745 1.38851 1.40037 1.41075 1.42135 1.43090 1.43295 1.44379 1.45062 1.45359 1.46676 1.47926 1.48290 1.48867 1.49885 1.50133 1.52063 1.53834 1.54122 1.54366 1.56189 1.57264 1.57807 1.59149 1.59611 1.60106 1.60737 1.60795 1.62671 1.63399 1.63674 1.64233 1.64841 1.66738 1.67250 1.69530 1.70225 1.71524 1.72079 1.72518 1.73450 1.74748 1.75153 1.76292 1.76768 1.77321 1.78431 1.80098 1.80894 1.82706 1.83244 1.83795 1.84138 1.87830 1.88906 2.02126 2.03321 2.03412 2.04860 2.05898 2.06469 2.07380 2.13287 2.16726 2.20761 2.24054 2.27098 2.28503 2.30612 2.31404 2.32085 2.34008 2.34869 2.35118 2.36836 2.37171 2.37877 2.39029 2.41660 2.42436 2.43200 2.44659 2.46659 2.47829 2.54656 2.56018 2.56966 2.57809 2.57822 2.59118 2.60646 2.63500 2.67937 2.69578 2.70218 2.71178 2.71827 2.72561 2.73058 2.74095 2.75157 2.76071 2.76676 2.77615 2.78368 2.79028 2.80196 2.81296 2.82473 2.84299 2.85283 2.87435 2.87983 2.90419 2.94475 3.06437 3.07438 3.08177 3.08368 3.08644 3.09412 3.09688 3.09865 3.10194 3.10622 3.10842 3.11097 3.11652 3.12500 3.12630 3.13085 3.13125 3.13973 3.14877 3.15255 3.16011 3.16229 3.16943 3.17691 3.18154 3.18305 3.18989 3.19779 3.20647 3.22556 3.30440 3.30812 3.31325 3.31517 3.31734 3.31965 3.32084 3.33235 3.33934 3.34647 3.35655 3.36800 3.37712 3.38412 3.39636 3.67455 3.69035 3.70269 3.71232 3.71404 3.72414 3.73430 3.73673 3.73927 3.75476 3.76324 3.76864 3.78498 3.79133 3.82163 3.90681 3.91087 3.91725 3.91958 3.92152 3.92335 3.92775 3.93687 3.94494 3.95137 3.95996 3.96356 3.97045 4.00832 4.00986 4.99063 5.00719 5.01315 5.02039 5.02560 5.03005 5.03834 5.04737 5.05196 5.05841 5.06766 5.07886 5.09583 5.13472 5.22912 5.38018 5.39800 5.40557 5.42014 5.42676 5.43377 5.44125 5.45183 5.46172 5.46980 5.49738 5.51256 5.51922 5.55300 5.55516 5.65582 5.66159 5.66759 5.66947 5.67272 5.67799 5.68501 5.69406 5.72259 5.72920 5.73913 5.76940 5.79461 5.80161 5.81194 49.88092 49.88890 49.89940 49.90346 49.91349 49.91730 49.92487 49.92979 49.93317 49.93949 49.94643 49.95995 49.96652 49.97475 49.99994 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 -0.737485 0.435570 0.320595 -0.768177 0.349880 -0.646425 0.357915 0.409527 0.303494 -0.784719 0.347990 -0.764587 0.439462 -0.791123 0.397039 0.393931 -0.787069 0.405520 0.395443 -0.772421 0.395723 0.384820 -0.776396 0.352218 0.409552 -0.713353 0.370286 0.360172 -0.845786 0.464401 0.406272 -0.791774 0.348816 0.416340 -0.879680 0.419089 0.462279 -0.796919 0.380798 0.395548 -0.748779 0.343838 0.373314 0.420340 0.344524 -0.00000 -5.03849875e-01 1.50563550e+00 1.83654009e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2807 3.8269 4.6680 6.1706 -83.6444 -102.4271 -113.7466 -0.1129 4.0371 -5.9965 16.2950 -2.4877 -13.8072 -0.1129 4.0371 -5.9965 -100.4887 -10.5252 66.1810 -70.0208 33.8447 -55.3180 57.8755 26.9055 40.5517 -7.1227 -2687.2618 -2363.8243 -1234.4565 -251.5382 -244.1583 78.5636 24.2861 60.2434 -91.8242 -945.3666 -941.9354 -566.1579 -83.4855 165.6347 -29.4719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2282895 4.381E-9 1.095E-5 5.4721992,5.2099081,-10.6821073,-7.0851248,-1.8627784,-4.1724754 C01 [X(H30O15)] 0.7287095 1.3438878 1.8859031 0.000003094 -0.000022051 0.000010359 0.000011745 0.000000395 -0.000002621 0.000005351 -0.000003328 0.000006653 -0.000038544 -0.000004967 -0.000006053 0.000022440 0.000001165 0.000016219 -0.000017050 0.000014079 -0.000003501 0.000006253 -0.000018682 -0.000013379 0.000011132 -0.000002292 0.000005605 0.000012176 -0.000003148 -0.000001605 -0.000010939 -0.000023549 -0.000021219 0.000005040 0.000008432 0.000003980 0.000003867 0.000019147 -0.000017875 -0.000007889 -0.000009488 0.000000935 0.000000841 -0.000002998 -0.000001844 0.000002156 0.000015535 0.000004304 -0.000007256 -0.000015316 0.000004403 0.000012527 -0.000011764 0.000000480 -0.000011932 0.000003661 0.000008276 -0.000002835 0.000000695 -0.000000748 0.000005653 0.000005437 -0.000007196 -0.000000878 0.000003962 0.000008072 0.000001806 -0.000005378 -0.000003380 -0.000004274 0.000009400 0.000007179 0.000000765 0.000004059 -0.000007283 -0.000000028 0.000014214 -0.000000822 -0.000013447 0.000010867 0.000006086 0.000004172 -0.000005750 -0.000011187 0.000009832 -0.000002809 -0.000003737 -0.000013821 -0.000015754 -0.000014610 0.000017199 0.000004010 0.000002302 0.000002004 -0.000003650 0.000009311 0.000007885 0.000001793 0.000016698 -0.000003217 0.000003773 0.000000286 -0.000012750 -0.000014234 -0.000007291 0.000025033 0.000009195 -0.000002238 -0.000012945 0.000006571 -0.000000829 -0.000008568 -0.000004129 0.000000476 0.000002495 -0.000007563 -0.000000371 -0.000002381 0.000006055 0.000008012 0.000007752 -0.000001299 0.000008338 -0.000004302 0.000010923 0.000038772 0.000014374 -0.000001822 -0.000005508 0.000008645 0.000020867 0.000003328 -0.000016451 -0.000010477 -0.000022617 -0.000014727 0.000016212 -0.000014162 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:1.4769,2.7008,-.5131;-1.9204,3.5898,.4574;-.3282,5.1751,.2141;2.8901,-2.4362,-1.4458;3.5511,-2.9371,-1.9394;3.5608,.192,-1.1718;3.2224,.3622,-.2706;3.192,-1.4964,-1.459;3.0246,.7626,-1.7374;-2.7685,3.0941,.3498;-3.4769,3.7414,.4501;-.3642,4.3316,.6818;.3189,3.7654,.2475;-2.7369,1.1715,-1.6855;-2.8085,1.8854,-1.0198;-3.051,.3678,-1.2227;-1.4444,-2.9985,-.4394;-.8337,-2.6847,-1.1448;-.9057,-2.9802,.3761;-2.7758,.7142,1.8149;-2.8162,1.5776,1.3545;-3.0827,.0649,1.1494;-3.3888,-1.1169,-.2106;-4.24,-1.5649,-.2834;-2.696,-1.8212,-.2915;2.7868,-2.2723,1.3531;2.872,-2.4574,.3956;2.776,-1.2978,1.4059;-.0802,.5402,-1.2618;-1.0065,.7975,-1.478;-.12,.2603,-.3187;.1643,-2.7838,1.8454;.0348,-3.1882,2.7117;1.1414,-2.6948,1.7176;-.1651,-.0574,1.4448;-.1594,-1.0171,1.6436;-1.0703,.2656,1.6634;.2717,-1.977,-2.3614;.1724,-1.0522,-2.0436;1.181,-2.2245,-2.0989;2.4636,.6236,1.3867;2.8149,.9978,2.204;.9166,1.9896,-.8977;1.4974,.4946,1.5259;1.9648,2.2353,.1869; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF187 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:1.4769,2.7008,-.5131;-1.9204,3.5898,.4574;-.3282,5.1751,.2141;2.8901,-2.4362,-1.4458;3.5511,-2.9371,-1.9394;3.5608,.192,-1.1718;3.2224,.3622,-.2706;3.192,-1.4964,-1.459;3.0246,.7626,-1.7374;-2.7685,3.0941,.3498;-3.4769,3.7414,.4501;-.3642,4.3316,.6818;.3189,3.7654,.2475;-2.7369,1.1716,-1.6855;-2.8085,1.8854,-1.0198;-3.051,.3678,-1.2227;-1.4444,-2.9985,-.4394;-.8337,-2.6847,-1.1448;-.9057,-2.9802,.3761;-2.7758,.7142,1.8149;-2.8162,1.5776,1.3545;-3.0827,.0649,1.1494;-3.3888,-1.1169,-.2106;-4.24,-1.5649,-.2834;-2.696,-1.8212,-.2915;2.7868,-2.2723,1.3531;2.872,-2.4574,.3956;2.776,-1.2978,1.4059;-.0802,.5402,-1.2618;-1.0065,.7975,-1.478;-.12,.2603,-.3187;.1643,-2.7838,1.8454;.0348,-3.1882,2.7117;1.1414,-2.6948,1.7176;-.1651,-.0574,1.4448;-.1594,-1.0171,1.6436;-1.0703,.2656,1.6634;.2717,-1.977,-2.3614;.1724,-1.0522,-2.0436;1.181,-2.2245,-2.0989;2.4636,.6236,1.3867;2.8149,.9978,2.204;.9166,1.9896,-.8977;1.4974,.4946,1.5259;1.9648,2.2353,.1869; Optimization 15-agua/ CONF187 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/CONF187/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 1 1 1 2 2 3 4 4 4 4 6 6 6 7 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 29 29 29 29 31 32 32 32 35 35 35 38 38 41 41 13 43 45 10 12 12 5 8 27 40 7 8 9 41 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 30 31 39 43 35 33 34 36 36 37 44 39 40 42 44 1.7472 0.9837 0.972 0.9882 1.7385 0.9651 0.9651 0.9872 1.8416 1.8419 0.9775 1.7519 0.9659 1.8414 0.9648 1.8272 1.8198 0.9878 0.9786 0.9792 1.7826 1.8284 0.9843 0.9776 1.7247 1.7897 1.8282 0.9793 0.9791 1.7699 1.8276 0.9647 0.9911 0.9789 0.9759 1.7374 0.9853 0.9845 1.7919 1.7964 1.7924 0.9648 0.9894 1.8074 0.9801 0.9857 1.7536 0.9829 0.9782 0.9651 0.9847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 15 15 16 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 30 30 30 31 31 39 19 19 19 33 33 34 31 31 31 36 36 37 18 18 39 7 7 42 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 43 45 45 8 27 40 27 40 40 8 9 9 11 15 21 15 21 21 3 13 13 16 30 30 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 31 39 43 39 43 43 33 34 36 34 36 36 36 37 44 37 44 44 39 40 40 42 44 44 103.4842 108.1148 102.7797 106.1231 120.8087 120.9182 91.5697 99.7644 110.2898 104.2458 104.1748 110.8821 106.3909 115.6104 112.3613 120.3757 118.8501 82.0676 110.1032 108.521 105.1978 104.7034 98.3269 94.82 104.4814 107.1051 108.394 104.6055 102.8854 94.3453 81.7144 119.8896 113.7448 120.2805 113.7748 106.2996 104.045 103.9822 102.7714 104.2652 105.5953 110.819 99.848 93.3055 136.6541 126.7289 118.9392 84.864 106.6341 119.0699 94.2744 111.9009 100.5573 88.0429 106.336 107.0552 139.2224 95.1551 106.9605 104.1928 131.8522 120.8635 106.7546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 35 10 6 4 1 10 14 17 17 10 20 17 4 14 29 26 32 20 29 4 1 35 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 44 2 7 8 13 15 16 18 19 21 22 25 27 30 31 34 36 37 39 40 43 44 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 41 12 41 6 12 14 23 38 32 20 23 23 26 29 35 32 35 35 38 38 29 41 4 1 14 14 1 4 2 1 4 4 1 1 2 2 1 4 3 6 1 2 1 4 1 14 14 1 4 2 1 4 4 1 1 2 2 1 4 3 6 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.6848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0782 175.0368 177.7683 174.8624 173.294 175.2481 174.2801 173.5891 171.4117 177.7777 167.6635 178.5377 174.8248 169.8658 169.4907 182.2333 181.64 170.9627 178.7129 180.4598 182.408 175.5374 169.4054 178.5638 174.043 173.8287 178.8923 180.3572 181.9814 183.4709 179.8433 178.74 172.9007 183.7174 178.758 184.1233 189.0349 172.3698 182.3583 191.7924 195.4885 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 43 43 45 45 13 13 13 45 45 45 5 5 27 27 40 40 5 5 8 8 40 40 5 5 8 8 27 27 8 8 9 9 11 11 15 15 21 21 2 2 11 11 21 21 2 2 11 11 15 15 15 15 15 30 30 30 15 15 15 16 16 16 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 30 30 30 39 39 39 43 43 43 30 30 31 31 43 43 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 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 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 12 12 12 12 29 29 29 29 29 29 6 6 6 6 6 6 26 26 26 26 26 26 38 38 38 38 38 38 41 41 41 41 12 12 12 12 12 12 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 2 3 2 3 30 31 39 30 31 39 7 9 7 9 7 9 28 34 28 34 28 34 18 39 18 39 18 39 42 44 42 44 3 13 3 13 3 13 16 30 16 30 16 30 22 37 22 37 22 37 22 24 25 22 24 25 31 39 43 31 39 43 16 22 24 16 22 24 33 34 36 33 34 36 39 40 39 40 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 36 37 44 36 37 44 36 37 44 18 40 18 40 18 40 31 37 44 31 37 44 31 37 44 7 42 7 42 7 42 2.3189 -115.413 -105.8035 136.4646 31.0402 -74.0857 -177.7244 141.1606 36.0347 -67.604 -143.5793 106.5417 -22.2212 -132.1003 87.5772 -22.3018 126.6972 -128.5045 18.2937 123.092 -81.4039 23.3944 120.5713 -141.4778 -124.5306 -26.5798 -30.4352 67.5156 128.4816 -60.8309 -116.3463 54.3412 -43.9339 -158.7311 94.2841 -20.5131 -175.7504 69.4525 127.8999 32.0495 -100.4361 163.7135 17.6921 -78.1583 -131.2008 -34.5876 102.2356 -161.1512 -17.4183 79.195 -15.14 104.5313 -126.8311 83.3094 -157.0193 -28.3817 61.2123 164.5103 -36.5744 -44.0266 59.2714 -141.8133 -6.9153 -97.3127 127.4217 104.8848 14.4874 -120.7782 -163.2681 -16.5121 74.717 84.4958 -128.7482 -37.5191 -75.3613 30.6487 38.1311 144.1411 14.3171 -105.125 126.0763 -88.6929 151.865 23.0663 -48.5424 -163.1168 46.5156 56.7271 -57.8473 151.7851 -12.4027 143.4784 -95.7937 94.5778 -109.5411 11.1868 103.5114 -9.5746 -149.1145 -6.7619 -119.848 100.6122 -145.1083 101.8056 -37.7343 -69.881 -177.5413 37.2091 -70.4512 140.4667 32.8064 -39.3667 71.3557 -130.9252 -170.3319 -59.6095 98.1096 79.6222 -169.6554 -11.9364 -24.6576 152.0943 86.6574 -96.5907 -125.5828 51.1691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00052 0.00073 0.00092 0.00094 0.00098 0.00105 0.00115 0.00147 0.00152 0.00159 0.00215 0.00239 0.00264 0.00277 0.00294 0.00327 0.00330 0.00365 0.00370 0.00395 0.00411 0.00447 0.00475 0.00492 0.00515 0.00553 0.00562 0.00595 0.00625 0.00632 0.00650 0.00674 0.00682 0.00691 0.00753 0.00764 0.00810 0.00812 0.00892 0.00908 0.00913 0.00923 0.00958 0.00991 0.01003 0.01019 0.01051 0.01084 0.01095 0.01116 0.01144 0.01163 0.01192 0.01208 0.01240 0.01264 0.01308 0.01344 0.01354 0.01394 0.01405 0.01443 0.01459 0.01512 0.01546 0.01570 0.01592 0.01648 0.01673 0.01714 0.01773 0.01810 0.01907 0.01966 0.01981 0.02081 0.02149 0.02257 0.02886 0.03106 0.03683 0.03920 0.03997 0.04288 0.04330 0.04395 0.04539 0.04618 0.04800 0.05005 0.05184 0.05360 0.05763 0.06020 0.06808 0.07381 0.08615 0.10386 0.34550 0.36697 0.37968 0.39495 0.40445 0.40914 0.41710 0.42439 0.42952 0.43247 0.43752 0.44120 0.44512 0.45004 0.45722 0.45880 0.45959 0.46173 0.46677 0.47066 0.47282 0.47639 0.49088 0.52403 0.52671 0.52688 0.52768 0.52786 0.52802 0.52810 Angle between quadratic step and forces= 65.17 degrees. 1 2 3 0.00136047 0.00000389 0.00000000 0.00000373 0.00000172 0.00000172 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 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 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 3.30182 1.85899 1.83676 1.86744 3.28536 1.82371 1.82386 1.86555 3.48004 3.48059 1.84722 3.31062 1.82526 3.47973 1.82324 3.45288 3.43889 1.86676 1.84938 1.85041 3.36857 3.45512 1.86012 1.84731 3.25916 3.38198 3.45477 1.85057 1.85032 3.34471 3.45364 1.82305 1.87299 1.84993 1.84428 3.28322 1.86202 1.86050 3.38620 3.39461 3.38714 1.82326 1.86972 3.41544 1.85220 1.86268 3.31385 1.85739 1.84856 1.82376 1.86074 1.80614 1.88696 1.79384 1.85220 2.10851 2.11042 1.59819 1.74122 1.92492 1.81943 1.81819 1.93526 1.85687 2.01778 1.96107 2.10095 2.07432 1.43235 1.92166 1.89405 1.83605 1.82742 1.71613 1.65492 1.82354 1.86934 1.89183 1.82571 1.79569 1.64664 1.42619 2.09247 1.98522 2.09929 1.98575 1.85528 1.81593 1.81483 1.79370 1.81977 1.84299 1.93416 1.74268 1.62849 2.38506 2.21184 2.07588 1.48116 1.86112 2.07816 1.64540 1.95304 1.75506 1.53664 1.85591 1.86847 2.42989 1.66077 1.86681 1.81851 2.30126 2.10947 1.86322 3.06628 3.12550 3.05497 3.10264 3.05193 3.02455 3.05866 3.04176 3.02970 2.99170 3.10281 2.92628 3.11607 3.05127 2.96472 2.95817 3.18057 3.17022 2.98386 3.11913 3.14962 3.18362 3.06371 2.95668 3.11653 3.03762 3.03388 3.12226 3.14783 3.17617 3.20217 3.13886 3.11960 3.01769 3.20647 3.11992 3.21356 3.29928 3.00842 3.18275 3.34741 3.41192 0.04047 -2.01434 -1.84662 2.38176 0.54175 -1.29304 -3.10188 2.46372 0.62892 -1.17991 -2.50593 1.85950 -0.38783 -2.30558 1.52851 -0.38924 2.21128 -2.24283 0.31929 2.14836 -1.42077 0.40831 2.10437 -2.46925 -2.17347 -0.46390 -0.53119 1.17837 2.24243 -1.06170 -2.03063 0.94843 -0.76679 -2.77038 1.64557 -0.35802 -3.06742 1.21217 2.23227 0.55937 -1.75294 2.85734 0.30879 -1.36412 -2.28989 -0.60367 1.78435 -2.81262 -0.30401 1.38221 -0.26424 1.82442 -2.21362 1.45402 -2.74050 -0.49535 1.06836 2.87125 -0.63834 -0.76841 1.03448 -2.47511 -0.12070 -1.69843 2.22393 1.83058 0.25285 -2.10798 -2.84957 -0.28819 1.30406 1.47473 -2.24708 -0.65483 -1.31530 0.53492 0.66551 2.51574 0.24988 -1.83478 2.20045 -1.54798 2.65054 0.40258 -0.84723 -2.84693 0.81185 0.99007 -1.00963 2.64915 -0.21647 2.50417 -1.67192 1.65069 -1.91185 0.19525 1.80662 -0.16711 -2.60254 -0.11802 -2.09174 1.75601 -2.53262 1.77684 -0.65859 -1.21965 -3.09868 0.64942 -1.22961 2.45161 0.57258 -0.68708 1.24539 -2.28508 -2.97285 -1.04038 1.71233 1.38967 -2.96105 -0.20833 -0.43036 2.65455 1.51246 -1.68583 -2.19183 0.89307 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1451.9472655253 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) -0.0494998859 PCM SMD-Coulomb. 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0.3338636 0.2425952 0.1919630 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= 9.70D-05 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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22828946035 -1147.22828946 1 1.143314057424e+03 -5.615477367429e+03 1.873022742656e+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. 13761 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= 6.71D+01 1.22D+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= 2.21D+00 1.46D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.30D-02 1.18D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.54D-05 6.06D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.25D-07 2.01D-05. 80 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.38D-10 7.45D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.08D-13 2.85D-08. 1 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 3.33D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 762 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.627 -0.610 170.956 -1.137 0.474 162.425 161.699 -1.018 157.896 -0.580 0.408 151.070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17354.700S Thu Jul 18 11:23:47 2024 -19.13420 -19.12884 -19.12792 -19.12786 -19.12774 -19.12608 -19.12288 -19.11870 -19.11821 -19.11816 -19.11607 -19.11241 -19.11230 -19.11141 -19.10946 -1.03125 -1.02449 -1.02147 -1.02085 -1.01705 -1.01428 -1.01104 -1.00967 -1.00575 -1.00400 -0.99836 -0.99778 -0.99182 -0.98997 -0.98588 -0.55034 -0.54243 -0.54088 -0.53886 -0.53585 -0.53513 -0.52991 -0.52910 -0.52809 -0.52675 -0.52418 -0.52221 -0.52003 -0.51910 -0.51560 -0.44721 -0.44272 -0.43118 -0.42396 -0.41865 -0.41604 -0.40495 -0.40058 -0.39410 -0.39324 -0.38670 -0.38408 -0.37983 -0.37354 -0.36337 -0.33225 -0.33050 -0.32951 -0.32784 -0.32687 -0.32572 -0.32366 -0.32140 -0.32083 -0.31944 -0.31738 -0.31503 -0.31354 -0.31196 -0.30993 -0.00151 0.02444 0.03111 0.04297 0.05471 0.06339 0.07280 0.07491 0.07919 0.09095 0.10103 0.10459 0.10954 0.11422 0.11602 0.12220 0.12670 0.13103 0.13645 0.13775 0.14137 0.15161 0.15363 0.15761 0.16336 0.16780 0.17211 0.17749 0.17978 0.18371 0.19001 0.19157 0.19488 0.19583 0.19884 0.20569 0.21102 0.21624 0.21671 0.22328 0.22499 0.22807 0.23271 0.23532 0.23847 0.24383 0.24569 0.24860 0.25801 0.25932 0.25993 0.26439 0.26686 0.26969 0.27417 0.27465 0.27688 0.27847 0.28786 0.28978 0.29104 0.29266 0.29553 0.29911 0.29951 0.30465 0.30470 0.31057 0.31910 0.32555 0.33444 0.33974 0.34745 0.35780 0.37204 0.37675 0.39977 0.40717 0.41473 0.43378 0.44200 0.45699 0.45792 0.47181 0.47992 0.48640 0.49515 0.50763 0.51941 0.52441 0.53920 0.54106 0.54350 0.54660 0.55068 0.56062 0.57144 0.57531 0.57560 0.58213 0.59442 0.59681 0.60585 0.60713 0.61082 0.62014 0.62397 0.63350 0.63446 0.64569 0.65182 0.65786 0.67070 0.67684 0.68315 0.68400 0.71253 0.72233 0.73831 0.75703 0.92764 0.94619 0.95140 0.96221 0.96542 0.97836 0.98969 0.99367 0.99576 1.00545 1.01506 1.02030 1.02725 1.02872 1.03651 1.04046 1.04165 1.05617 1.05797 1.06422 1.06868 1.07297 1.07555 1.07774 1.08283 1.08798 1.09374 1.09541 1.09656 1.10040 1.10864 1.11122 1.11834 1.12582 1.13289 1.13706 1.13992 1.14704 1.15080 1.16060 1.16399 1.17466 1.19113 1.21373 1.22553 1.23973 1.25199 1.25774 1.27436 1.27660 1.28329 1.28654 1.30383 1.30437 1.31546 1.31725 1.32380 1.33146 1.34012 1.34088 1.34990 1.36321 1.36943 1.37543 1.37919 1.38745 1.38851 1.40037 1.41075 1.42135 1.43090 1.43295 1.44379 1.45062 1.45359 1.46676 1.47926 1.48290 1.48867 1.49885 1.50133 1.52063 1.53834 1.54122 1.54366 1.56189 1.57264 1.57807 1.59149 1.59611 1.60106 1.60737 1.60795 1.62671 1.63399 1.63674 1.64233 1.64841 1.66738 1.67250 1.69530 1.70225 1.71524 1.72079 1.72518 1.73450 1.74748 1.75153 1.76292 1.76768 1.77321 1.78431 1.80098 1.80894 1.82706 1.83244 1.83795 1.84138 1.87830 1.88906 2.02126 2.03321 2.03412 2.04860 2.05898 2.06469 2.07380 2.13287 2.16726 2.20761 2.24054 2.27098 2.28503 2.30612 2.31404 2.32085 2.34008 2.34869 2.35118 2.36836 2.37171 2.37877 2.39029 2.41660 2.42436 2.43200 2.44659 2.46659 2.47829 2.54656 2.56018 2.56966 2.57809 2.57822 2.59118 2.60646 2.63500 2.67937 2.69578 2.70218 2.71178 2.71827 2.72561 2.73058 2.74095 2.75157 2.76071 2.76676 2.77615 2.78368 2.79028 2.80196 2.81296 2.82473 2.84299 2.85283 2.87435 2.87983 2.90419 2.94475 3.06437 3.07438 3.08177 3.08368 3.08644 3.09412 3.09688 3.09865 3.10194 3.10622 3.10842 3.11097 3.11652 3.12500 3.12630 3.13085 3.13125 3.13973 3.14877 3.15255 3.16011 3.16229 3.16943 3.17691 3.18154 3.18305 3.18989 3.19779 3.20647 3.22556 3.30440 3.30812 3.31325 3.31517 3.31734 3.31965 3.32084 3.33235 3.33934 3.34647 3.35655 3.36800 3.37712 3.38412 3.39636 3.67455 3.69035 3.70269 3.71232 3.71404 3.72414 3.73430 3.73673 3.73927 3.75476 3.76324 3.76864 3.78498 3.79133 3.82163 3.90681 3.91087 3.91725 3.91958 3.92152 3.92335 3.92775 3.93687 3.94494 3.95137 3.95996 3.96356 3.97045 4.00832 4.00986 4.99063 5.00719 5.01315 5.02039 5.02560 5.03005 5.03834 5.04737 5.05196 5.05841 5.06766 5.07886 5.09583 5.13472 5.22912 5.38018 5.39800 5.40557 5.42014 5.42676 5.43377 5.44125 5.45183 5.46172 5.46980 5.49738 5.51256 5.51922 5.55300 5.55516 5.65582 5.66159 5.66759 5.66947 5.67272 5.67799 5.68501 5.69406 5.72259 5.72920 5.73913 5.76940 5.79461 5.80161 5.81194 49.88092 49.88890 49.89940 49.90346 49.91349 49.91730 49.92487 49.92979 49.93317 49.93949 49.94643 49.95995 49.96652 49.97475 49.99994 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 -0.737485 0.435569 0.320595 -0.768177 0.349880 -0.646425 0.357915 0.409527 0.303494 -0.784719 0.347990 -0.764587 0.439462 -0.791123 0.397039 0.393931 -0.787069 0.405520 0.395443 -0.772421 0.395723 0.384820 -0.776396 0.352218 0.409552 -0.713353 0.370286 0.360172 -0.845786 0.464401 0.406272 -0.791774 0.348816 0.416340 -0.879680 0.419089 0.462279 -0.796919 0.380798 0.395548 -0.748780 0.343838 0.373314 0.420341 0.344524 -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 -0.019647 -0.008770 0.014984 -0.001159 -0.004529 -0.000154 0.013894 0.008121 -0.014626 0.017105 0.024887 -0.026618 0.001687 -0.020574 0.015399 0.00000 -5.03849965e-01 1.50563533e+00 1.83654036e+00 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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/CONF187/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/ CONF187 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 1451.9472655253 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) -0.0494998859 PCM SMD-Coulomb. 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3.708705 2.341782 1.807370 2.427347 2.124168 0.980140 0.000000 4.141975 3.636958 5.172398 5.714155 6.677955 5.430521 4.709275 5.569722 5.346102 3.550990 4.398282 4.242026 4.022818 3.848800 3.583888 3.501833 3.900762 4.079998 3.495644 1.769944 2.205613 2.086634 3.286060 4.145815 3.289186 4.627571 4.956175 4.159945 3.100345 3.186687 2.198107 3.294915 3.774788 3.695804 0.985690 1.573448 0.000000 5.172103 6.613716 7.625300 2.811584 3.442989 4.115516 4.306912 3.094067 3.933570 6.504613 7.393041 7.033097 6.307426 4.407095 5.119119 4.223143 2.771699 1.789668 3.144333 5.828534 5.998231 5.267610 4.331845 4.984367 3.621652 4.495543 3.820059 4.574429 2.769360 3.179932 3.054814 4.284751 5.221057 4.231944 4.285158 4.140900 4.798883 0.000000 4.257866 5.673104 6.642818 3.107792 3.870268 3.713340 3.800815 3.107538 3.394430 5.618694 6.520361 6.058201 5.336664 3.679403 4.308522 3.616706 2.995856 2.117802 3.276355 5.167255 5.234051 4.694618 4.005764 4.778177 3.448056 4.456517 3.900173 4.328744 1.791901 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5.724275 6.063350 6.984802 7.907382 6.674102 3.379056 3.900186 2.430664 4.538968 5.310327 3.939694 4.631908 5.050658 4.083202 3.251188 3.635952 3.990424 6.013277 5.406181 5.618492 0.965091 0.000000 0.983738 3.527875 3.596232 4.876753 5.683128 3.209062 2.891111 4.200562 2.579610 4.044275 4.918122 3.101681 2.195953 3.825965 3.728499 4.298517 5.537586 4.997372 5.444493 4.755899 4.379076 4.887711 5.353371 6.293064 5.285838 5.169836 5.027079 4.423948 1.796350 2.335798 2.097650 5.556581 6.372979 5.369724 3.293541 4.081213 3.671401 4.276924 3.334587 4.389910 3.078582 3.769313 0.000000 3.004205 4.733227 5.192299 4.399992 5.291729 3.409740 2.494106 3.968066 3.612903 5.132073 6.036754 4.347487 3.704182 5.357300 5.191826 5.315850 4.971730 4.761807 4.378519 4.288548 4.450773 4.615589 5.430169 6.358711 5.123474 3.057457 3.446910 2.205023 3.203390 3.922245 2.464378 3.553473 4.136233 3.214968 1.753613 2.245897 2.581586 4.766754 4.109649 4.542331 0.984661 1.564878 2.906209 0.000000 0.971971 4.123430 3.728343 5.034377 5.813034 2.927170 2.302096 4.259217 2.644838 4.813299 5.652347 3.172298 2.248037 5.171414 4.935822 5.534638 6.277508 5.814787 5.956293 5.238026 4.965267 5.578017 6.328964 7.291269 6.197303 4.728008 4.784119 3.824549 3.025557 3.696948 2.915894 5.584229 6.286001 5.227535 3.372695 4.148770 3.907890 5.206139 4.358387 5.072399 2.070259 2.514506 1.528228 2.245285 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:-.7172,2.987,-.6007;-3.8724,1.3417,.1818;-3.7647,3.5833,-.0845;3.8619,.1693,-1.1904;4.7185,.2451,-1.6286;2.5532,2.5559,-1.0353;2.1296,2.4624,-.1593;3.4469,1.0635,-1.2434;1.8118,2.6022,-1.6527;-4.1501,.4002,.0677;-5.1142,.3945,.1034;-3.2508,2.9466,.4272;-2.3377,2.9902,.0527;-2.6873,-1.0148,-1.8553;-3.2682,-.5313,-1.2336;-2.4035,-1.8114,-1.3619;1.0019,-3.1767,-.3297;1.2837,-2.5408,-1.0262;1.3293,-2.7864,.5046;-2.6406,-1.3303,1.6606;-3.2245,-.7309,1.152;-2.3805,-2.0238,1.0202;-1.7123,-3.1163,-.2836;-2.0271,-4.0245,-.3658;-.7224,-3.1627,-.2975;3.4874,.2562,1.5887;3.7395,.1658,.6471;2.8155,.964,1.5871;-.3426,.3343,-1.2908;-1.1807,-.1097,-1.558;-.2453,.1145,-.3361;1.8811,-1.8954,2.0026;2.0022,-2.2685,2.8841;2.5447,-1.1675,1.9095;-.1813,-.1258,1.439;.4601,-.8229,1.6906;-1.0777,-.5016,1.6028;1.695,-1.2864,-2.2346;.9742,-.6717,-1.9726;2.5109,-.8461,-1.9225;1.2857,2.16,1.4492;1.2345,2.684,2.258;-.6196,2.0795,-.9676;.6564,1.4104,1.5563;-.0915,2.9867,.1431; 0.3338636 0.2425952 0.1919630 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= 9.70D-05 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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22828946031 -1147.22828946 1 1.143314042083e+03 -5.615477362914e+03 1.873022753481e+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. PT231.600S Thu Jul 18 11:24:03 2024 -19.13420 -19.12884 -19.12792 -19.12786 -19.12774 -19.12608 -19.12288 -19.11870 -19.11821 -19.11816 -19.11607 -19.11241 -19.11230 -19.11141 -19.10946 -1.03125 -1.02449 -1.02147 -1.02085 -1.01705 -1.01428 -1.01104 -1.00967 -1.00575 -1.00400 -0.99836 -0.99778 -0.99182 -0.98997 -0.98588 -0.55034 -0.54243 -0.54088 -0.53886 -0.53585 -0.53513 -0.52991 -0.52910 -0.52809 -0.52675 -0.52418 -0.52221 -0.52003 -0.51910 -0.51560 -0.44721 -0.44272 -0.43118 -0.42396 -0.41865 -0.41604 -0.40495 -0.40058 -0.39410 -0.39324 -0.38670 -0.38408 -0.37983 -0.37354 -0.36337 -0.33225 -0.33050 -0.32951 -0.32784 -0.32687 -0.32572 -0.32366 -0.32140 -0.32083 -0.31944 -0.31738 -0.31503 -0.31354 -0.31196 -0.30993 -0.00151 0.02444 0.03111 0.04297 0.05471 0.06339 0.07280 0.07491 0.07919 0.09095 0.10103 0.10459 0.10954 0.11422 0.11602 0.12220 0.12670 0.13103 0.13645 0.13775 0.14137 0.15161 0.15363 0.15761 0.16336 0.16780 0.17211 0.17749 0.17978 0.18371 0.19001 0.19157 0.19488 0.19583 0.19884 0.20569 0.21102 0.21624 0.21671 0.22328 0.22499 0.22807 0.23271 0.23532 0.23847 0.24383 0.24569 0.24860 0.25801 0.25932 0.25993 0.26439 0.26686 0.26969 0.27417 0.27465 0.27688 0.27847 0.28786 0.28978 0.29104 0.29266 0.29553 0.29911 0.29951 0.30465 0.30470 0.31057 0.31910 0.32555 0.33444 0.33974 0.34745 0.35780 0.37204 0.37675 0.39977 0.40717 0.41473 0.43378 0.44200 0.45699 0.45792 0.47181 0.47992 0.48640 0.49515 0.50763 0.51941 0.52441 0.53920 0.54106 0.54350 0.54660 0.55068 0.56062 0.57144 0.57531 0.57560 0.58213 0.59442 0.59681 0.60585 0.60713 0.61082 0.62014 0.62397 0.63350 0.63446 0.64569 0.65182 0.65786 0.67070 0.67684 0.68315 0.68400 0.71253 0.72233 0.73831 0.75703 0.92764 0.94619 0.95140 0.96221 0.96542 0.97836 0.98969 0.99367 0.99576 1.00545 1.01506 1.02030 1.02725 1.02872 1.03651 1.04046 1.04165 1.05617 1.05797 1.06422 1.06868 1.07297 1.07555 1.07774 1.08283 1.08798 1.09374 1.09541 1.09656 1.10040 1.10864 1.11122 1.11834 1.12582 1.13289 1.13706 1.13992 1.14704 1.15080 1.16060 1.16399 1.17466 1.19113 1.21373 1.22553 1.23973 1.25199 1.25774 1.27436 1.27660 1.28329 1.28654 1.30383 1.30437 1.31546 1.31725 1.32380 1.33146 1.34012 1.34088 1.34990 1.36321 1.36943 1.37543 1.37919 1.38745 1.38851 1.40037 1.41075 1.42135 1.43090 1.43295 1.44379 1.45062 1.45359 1.46676 1.47926 1.48290 1.48867 1.49885 1.50133 1.52063 1.53834 1.54122 1.54366 1.56189 1.57264 1.57807 1.59149 1.59611 1.60106 1.60737 1.60795 1.62671 1.63399 1.63674 1.64233 1.64841 1.66738 1.67250 1.69530 1.70225 1.71524 1.72079 1.72518 1.73450 1.74748 1.75153 1.76292 1.76768 1.77321 1.78431 1.80098 1.80894 1.82706 1.83244 1.83795 1.84138 1.87830 1.88906 2.02126 2.03321 2.03412 2.04860 2.05898 2.06469 2.07380 2.13287 2.16726 2.20761 2.24054 2.27098 2.28503 2.30612 2.31404 2.32085 2.34008 2.34869 2.35118 2.36836 2.37171 2.37877 2.39029 2.41660 2.42436 2.43200 2.44659 2.46659 2.47829 2.54656 2.56018 2.56966 2.57809 2.57822 2.59118 2.60646 2.63500 2.67937 2.69578 2.70218 2.71178 2.71827 2.72561 2.73058 2.74095 2.75157 2.76071 2.76676 2.77615 2.78368 2.79028 2.80196 2.81296 2.82473 2.84299 2.85283 2.87435 2.87983 2.90419 2.94475 3.06437 3.07438 3.08177 3.08368 3.08644 3.09412 3.09688 3.09865 3.10194 3.10622 3.10842 3.11097 3.11652 3.12500 3.12630 3.13085 3.13125 3.13973 3.14877 3.15255 3.16011 3.16229 3.16943 3.17691 3.18154 3.18305 3.18989 3.19779 3.20647 3.22556 3.30440 3.30812 3.31325 3.31517 3.31734 3.31965 3.32084 3.33235 3.33934 3.34647 3.35655 3.36800 3.37712 3.38412 3.39636 3.67455 3.69035 3.70269 3.71232 3.71404 3.72414 3.73430 3.73673 3.73927 3.75476 3.76324 3.76864 3.78498 3.79133 3.82163 3.90681 3.91087 3.91725 3.91958 3.92152 3.92335 3.92775 3.93687 3.94494 3.95137 3.95996 3.96356 3.97045 4.00832 4.00986 4.99063 5.00719 5.01315 5.02039 5.02560 5.03005 5.03834 5.04737 5.05196 5.05841 5.06766 5.07886 5.09583 5.13472 5.22912 5.38018 5.39800 5.40557 5.42014 5.42676 5.43377 5.44125 5.45183 5.46172 5.46980 5.49738 5.51256 5.51922 5.55300 5.55516 5.65582 5.66159 5.66759 5.66947 5.67272 5.67799 5.68501 5.69406 5.72259 5.72920 5.73913 5.76940 5.79461 5.80161 5.81194 49.88092 49.88890 49.89940 49.90346 49.91349 49.91730 49.92487 49.92979 49.93317 49.93949 49.94643 49.95995 49.96652 49.97475 49.99994 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 -0.737484 0.435570 0.320595 -0.768177 0.349880 -0.646425 0.357915 0.409527 0.303494 -0.784719 0.347990 -0.764586 0.439462 -0.791123 0.397039 0.393930 -0.787069 0.405520 0.395443 -0.772421 0.395723 0.384820 -0.776396 0.352218 0.409552 -0.713353 0.370286 0.360172 -0.845786 0.464401 0.406272 -0.791774 0.348816 0.416340 -0.879680 0.419089 0.462279 -0.796919 0.380798 0.395547 -0.748779 0.343838 0.373314 0.420340 0.344524 -0.00000 -1.2807 3.8269 4.6680 6.1706 -83.6444 -102.4271 -113.7466 -0.1129 4.0371 -5.9965 16.2950 -2.4877 -13.8072 -0.1129 4.0371 -5.9965 -100.4887 -10.5252 66.1810 -70.0208 33.8447 -55.3180 57.8755 26.9055 40.5517 -7.1227 -2687.2618 -2363.8245 -1234.4565 -251.5381 -244.1583 78.5636 24.2861 60.2434 -91.8242 -945.3667 -941.9354 -566.1579 -83.4855 165.6347 -29.4719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF187 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2282895 RMSD=1.393e-09 Dipole=0.7287094,1.3438879,1.8859029 Quadrupole=5.4721997,5.2099076,-10.6821074,-7.0851244,-1.8627784,-4.1724747 PG=C01 [X(H30O15)] 0 1.476911099 2.7008225912 -0.5131357783 0 -1.920442576 3.5898392174 0.4574244309 0 -0.3282327313 5.175051673 0.2141047589 0 2.8900931264 -2.4362004632 -1.4457567239 0 3.5511258095 -2.9370764753 -1.9393833086 0 3.5607537852 0.1920085279 -1.1717720116 0 3.2223930462 0.36217825 -0.2706209616 0 3.1920146591 -1.4963872473 -1.4590358351 0 3.024602292 0.7625731475 -1.7373953071 0 -2.7685080752 3.0941019714 0.3498214319 0 -3.4768778253 3.7414365025 0.4500575549 0 -0.3641931678 4.3316433916 0.6817791092 0 0.3188780364 3.7653835876 0.2474901895 0 -2.736947394 1.1715499863 -1.6855019751 0 -2.8084656269 1.8853602204 -1.0198342589 0 -3.0509611984 0.3677736336 -1.2227226954 0 -1.4443806877 -2.9984679486 -0.4394371637 0 -0.8337159833 -2.6847186369 -1.1448164242 0 -0.905734394 -2.9802187393 0.3761266203 0 -2.7757723456 0.7142206111 1.8149428211 0 -2.8162300293 1.5775728519 1.3545416133 0 -3.0827156434 0.0648915325 1.1494487052 0 -3.3887522563 -1.1169476176 -0.2105797649 0 -4.2400341136 -1.564935711 -0.2834040402 0 -2.6959988995 -1.8211619824 -0.291456484 0 2.7867688225 -2.2722625165 1.3530945621 0 2.8719714928 -2.4573511037 0.3955916795 0 2.7760285644 -1.2978033636 1.4059222372 0 -0.0802108055 0.5401840332 -1.2617553913 0 -1.0064700271 0.797460169 -1.4779679015 0 -0.1200077963 0.2603334792 -0.3186708009 0 0.1643336677 -2.783798975 1.8453544352 0 0.0348003442 -3.1881744783 2.7117200274 0 1.1414137779 -2.6948179534 1.7175581704 0 -0.1651029849 -0.0573887046 1.4447644902 0 -0.1593525947 -1.0171335515 1.6435914045 0 -1.0703455072 0.2656128588 1.6633746162 0 0.2717392306 -1.9770172317 -2.361385394 0 0.1724382614 -1.0522453103 -2.0435772035 0 1.18100507 -2.2244990493 -2.0989141078 0 2.4635871 0.6235907066 1.3866700439 0 2.8149053738 0.9977939852 2.2039514979 0 0.9165751585 1.9895890448 -0.8977266967 0 1.4973828881 0.4946269771 1.5258656643 0 1.9647579134 2.2353247303 0.1868969165 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:1.4769,2.7008,-.5131;-1.9204,3.5898,.4574;-.3282,5.1751,.2141;2.8901,-2.4362,-1.4458;3.5511,-2.9371,-1.9394;3.5608,.192,-1.1718;3.2224,.3622,-.2706;3.192,-1.4964,-1.459;3.0246,.7626,-1.7374;-2.7685,3.0941,.3498;-3.4769,3.7414,.4501;-.3642,4.3316,.6818;.3189,3.7654,.2475;-2.7369,1.1716,-1.6855;-2.8085,1.8854,-1.0198;-3.051,.3678,-1.2227;-1.4444,-2.9985,-.4394;-.8337,-2.6847,-1.1448;-.9057,-2.9802,.3761;-2.7758,.7142,1.8149;-2.8162,1.5776,1.3545;-3.0827,.0649,1.1494;-3.3888,-1.1169,-.2106;-4.24,-1.5649,-.2834;-2.696,-1.8212,-.2915;2.7868,-2.2723,1.3531;2.872,-2.4574,.3956;2.776,-1.2978,1.4059;-.0802,.5402,-1.2618;-1.0065,.7975,-1.478;-.12,.2603,-.3187;.1643,-2.7838,1.8454;.0348,-3.1882,2.7117;1.1414,-2.6948,1.7176;-.1651,-.0574,1.4448;-.1594,-1.0171,1.6436;-1.0703,.2656,1.6634;.2717,-1.977,-2.3614;.1724,-1.0522,-2.0436;1.181,-2.2245,-2.0989;2.4636,.6236,1.3867;2.8149,.9978,2.204;.9166,1.9896,-.8977;1.4974,.4946,1.5259;1.9648,2.2353,.1869; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF187/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/ CONF187 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 1451.9472655253 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) -0.0494998859 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.643398 0.000000 3.147893 2.259919 0.000000 5.408870 7.942072 8.428756 0.000000 6.174338 8.847789 9.246273 0.965147 0.000000 3.327214 6.651545 6.471135 2.726231 3.221877 0.000000 2.928272 6.115276 6.000471 3.053243 3.711861 0.977506 0.000000 4.631725 7.461886 7.726554 0.987209 1.560538 1.751904 2.206245 0.000000 2.766039 6.104436 5.875357 3.214856 3.742383 0.965884 1.533253 2.282195 0.000000 4.350051 0.988205 3.209940 8.113453 9.030689 7.127198 6.613566 7.737725 6.584271 0.000000 5.152732 1.563818 3.467693 9.071694 9.985229 8.047175 7.537837 8.692155 7.478491 0.964820 0.000000 2.734422 1.738540 0.965065 7.805158 8.662246 5.998119 5.433905 7.155113 5.484032 2.724415 3.176609 0.000000 1.747250 2.255980 1.551461 6.923718 7.755824 5.029222 4.503404 6.233248 4.503064 3.161178 3.801233 0.987848 0.000000 4.633543 3.332707 5.043653 6.688567 7.515659 6.394096 6.178245 6.505518 5.776280 2.799954 3.422343 4.606536 4.450000 0.000000 4.391603 2.424072 4.300724 7.164556 8.034044 6.592229 6.265194 6.901802 5.983329 1.827186 2.460158 3.854122 3.862755 0.978649 0.000000 5.142787 3.805611 5.708559 6.573290 7.417762 6.614247 6.345195 6.519639 6.110092 3.159991 3.789617 5.153456 5.006106 0.979196 1.550173 0.000000 6.404786 6.666092 8.275224 4.485141 5.216195 5.980537 5.753366 4.979156 5.983472 6.284557 7.095672 7.493628 7.023577 4.540094 5.103858 3.811328 0.000000 5.894241 6.566447 7.992382 3.744206 4.463391 5.252395 5.147797 4.209201 5.207839 6.274722 7.129193 7.265414 6.698568 4.334217 4.980048 3.773586 0.984332 0.000000 6.224309 6.648451 8.177298 4.245412 5.022654 5.692849 5.350826 4.728755 5.824347 6.353581 7.197006 7.338257 6.857067 4.984058 5.407675 4.285717 0.977557 1.551056 0.000000 5.239452 3.292966 5.334055 7.256676 8.213195 7.024581 6.360149 7.156829 6.801896 2.794722 3.393891 4.492830 4.619888 3.530407 3.067344 3.069718 4.543004 4.907601 4.383619 0.000000 4.814662 2.378334 4.520241 7.517591 8.472026 6.997712 6.370503 7.311939 6.658800 1.819780 2.436566 3.748333 3.980073 3.068062 2.394254 2.856747 5.102987 5.323935 5.037931 0.979277 0.000000 5.522908 3.775584 5.880117 6.976030 7.909523 7.038459 6.469882 6.972376 6.791168 3.148690 3.763176 5.080773 5.106663 3.062873 2.845190 2.391640 3.820062 4.228712 3.822299 0.979145 1.549607 0.000000 6.192059 4.975541 7.009736 6.533758 7.379942 7.136728 6.774855 6.708883 6.855281 4.293215 4.903887 6.295348 6.147643 2.799548 3.163144 1.828369 2.715341 3.139891 3.159332 2.798511 3.168253 1.827588 0.000000 7.136731 5.700968 7.808786 7.276598 8.082525 8.045393 7.707253 7.524770 7.765715 4.926763 5.410911 7.122034 7.034048 3.422499 3.807395 2.455927 3.145638 3.687675 3.681788 3.426613 3.819089 2.459429 0.964716 0.000000 6.157164 5.517358 7.403304 5.737169 6.556485 6.631347 6.308310 6.011441 6.441405 4.957450 5.665873 6.651430 6.370984 3.301721 3.779086 2.405139 1.724673 2.223072 2.234754 3.297188 3.778249 2.404778 0.991144 1.565171 0.000000 5.470843 7.571281 8.152486 2.805552 3.444797 3.612013 3.125140 2.945214 4.337963 7.788808 8.730024 7.347843 6.615589 7.183617 7.363645 6.905340 4.652222 4.417872 3.884617 6.330423 6.798149 6.320966 6.474325 7.249441 5.741845 0.000000 5.420215 7.716189 8.278153 1.841559 2.478608 3.154387 2.918284 2.113178 3.865339 7.914274 8.873321 7.526295 6.727752 6.997131 7.289029 6.758802 4.429557 4.019536 3.813769 6.631021 7.039590 6.510630 6.431235 7.199866 5.646155 0.978943 0.000000 4.621634 6.844380 7.276999 3.072626 3.805136 3.078935 2.401162 2.901804 3.766615 7.151648 8.087426 6.486605 5.745904 6.785832 6.870473 6.605886 4.910139 4.632500 4.176886 5.919293 6.288385 6.020598 6.375760 7.221518 5.753093 0.975949 1.540949 0.000000 2.766481 3.955051 4.870490 4.208970 5.073177 3.658681 3.452713 3.859275 3.148897 4.043095 4.971485 4.270028 3.583156 2.763410 3.051459 2.976005 3.880622 3.313826 3.969557 4.094193 3.925173 3.880057 3.846752 4.763699 3.655104 4.792376 4.521880 4.318889 0.000000 3.274274 3.518305 4.741985 5.063675 5.910275 4.617343 4.419326 4.784283 4.039562 3.423471 4.299674 4.191358 3.679989 1.782573 2.154205 2.104691 3.959720 3.502343 4.209355 3.739067 3.450640 3.427940 3.308549 4.178975 3.334591 5.641522 5.398734 5.197523 0.985340 0.000000 2.923004 3.863871 4.947895 4.195513 5.131020 3.778949 3.344297 3.918672 3.486201 3.935947 4.896693 4.199535 3.577504 3.089808 3.218718 3.069095 3.519707 3.140896 3.406066 3.436773 3.435749 3.312282 3.548701 4.506381 3.311962 4.202165 4.104622 3.713359 0.984535 1.555085 0.000000 6.112807 6.848059 8.139220 4.287424 5.081151 5.430852 4.870960 4.662969 5.796032 6.737054 7.601577 7.229299 6.743059 6.043936 6.232808 5.448268 2.802555 3.153893 1.828184 4.569605 5.305301 4.375232 4.430539 5.041398 3.697855 2.716828 3.088638 3.036813 4.556621 5.024009 3.745744 0.000000 6.867289 7.405828 8.735756 5.099292 5.836125 6.240152 5.626732 5.497759 6.658975 7.273520 8.091138 7.799200 7.382757 6.784198 6.910095 6.135677 3.486224 3.985055 2.526430 4.892056 5.716875 4.768861 4.954849 5.466249 4.283113 3.202825 3.734715 3.576722 5.449990 5.875629 4.593413 0.964825 0.000000 5.848204 7.103507 8.145863 3.623717 4.386185 4.747126 4.198637 3.966352 5.238001 7.118271 8.022503 7.260224 6.676217 6.447581 6.638742 5.966634 3.381001 3.477704 2.464084 5.193782 5.835071 5.077599 5.170087 5.851535 4.418727 1.737406 2.190620 2.172725 4.564418 5.198153 3.803989 0.989411 1.567275 0.000000 3.759962 4.166333 5.377692 4.831985 5.792704 4.559657 3.820172 4.666156 4.579596 4.231845 5.136961 4.459303 4.035008 4.233585 4.103156 3.952775 3.719773 3.749111 3.198978 2.747364 3.116041 2.935069 3.775546 4.675931 3.539886 3.691560 4.010537 3.192239 2.773004 3.159277 1.792396 2.775304 3.383335 2.955915 0.000000 4.599133 5.072734 6.357288 4.566940 5.503775 4.819490 4.123459 4.592128 4.973530 5.038233 5.922372 5.438424 5.005025 4.745228 4.747221 4.300596 3.148967 3.318256 2.453010 3.142070 3.724923 3.156106 3.725176 4.545917 3.290205 3.215489 3.580594 2.958331 3.297354 3.708705 2.341782 1.807370 2.427347 2.124168 0.980140 0.000000 4.141975 3.636958 5.172398 5.714155 6.677955 5.430521 4.709275 5.569722 5.346102 3.550990 4.398282 4.242026 4.022818 3.848800 3.583888 3.501833 3.900762 4.079998 3.495644 1.769944 2.205613 2.086634 3.286060 4.145815 3.289186 4.627571 4.956175 4.159945 3.100345 3.186687 2.198107 3.294915 3.774788 3.695804 0.985690 1.573448 0.000000 5.172103 6.613716 7.625300 2.811584 3.442989 4.115516 4.306912 3.094067 3.933570 6.504613 7.393041 7.033097 6.307426 4.407095 5.119119 4.223143 2.771699 1.789668 3.144333 5.828534 5.998231 5.267610 4.331845 4.984367 3.621652 4.495543 3.820059 4.574429 2.769360 3.179932 3.054814 4.284751 5.221057 4.231944 4.285158 4.140900 4.798883 0.000000 4.257866 5.673104 6.642818 3.107792 3.870268 3.713340 3.800815 3.107538 3.394430 5.618694 6.520361 6.058201 5.336664 3.679403 4.308522 3.616706 2.995856 2.117802 3.276355 5.167255 5.234051 4.694618 4.005764 4.778177 3.448056 4.456517 3.900173 4.328744 1.791901 2.265204 2.187165 4.257010 5.214786 4.217001 3.643103 3.702233 4.125864 0.982886 0.000000 5.182764 7.068265 7.898177 1.841851 2.480058 3.516007 3.768398 2.232432 3.528760 7.062753 7.986584 7.287173 6.490575 5.201385 5.828485 5.039556 3.200866 2.276226 3.324368 6.293682 6.508456 5.828592 5.067066 5.754891 4.296597 3.807509 3.022606 3.960649 3.151979 3.781912 3.322092 4.111410 5.038319 3.845547 4.366467 4.154592 5.042227 0.978214 1.547400 0.000000 2.982899 5.374183 5.466714 4.191285 4.992366 2.817031 1.841395 3.622562 3.177080 5.878206 6.774019 4.716234 3.970941 6.064986 5.931093 6.106113 5.632601 5.312772 5.035967 5.257615 5.365406 5.579417 6.311145 7.246884 5.950987 2.914025 3.262088 1.946727 3.673149 4.503074 3.116906 4.136093 4.710023 3.587404 2.716085 3.104480 3.562779 5.061154 4.452458 4.680377 0.000000 3.474636 5.673850 5.593594 5.011820 5.761289 3.549801 2.587192 4.447542 3.953924 6.245543 7.084508 4.851621 4.209210 6.780937 6.542390 6.822566 6.410860 6.171514 5.745319 5.611365 5.724275 6.063350 6.984802 7.907382 6.674102 3.379056 3.900186 2.430664 4.538968 5.310327 3.939694 4.631908 5.050658 4.083202 3.251188 3.635952 3.990424 6.013277 5.406181 5.618492 0.965091 0.000000 0.983738 3.527875 3.596232 4.876753 5.683128 3.209062 2.891111 4.200562 2.579610 4.044275 4.918122 3.101681 2.195953 3.825965 3.728499 4.298517 5.537586 4.997372 5.444493 4.755899 4.379076 4.887711 5.353371 6.293064 5.285838 5.169836 5.027079 4.423948 1.796350 2.335798 2.097650 5.556581 6.372979 5.369724 3.293541 4.081213 3.671401 4.276924 3.334587 4.389910 3.078582 3.769313 0.000000 3.004205 4.733227 5.192299 4.399992 5.291729 3.409740 2.494106 3.968066 3.612903 5.132073 6.036754 4.347487 3.704182 5.357300 5.191826 5.315850 4.971730 4.761807 4.378519 4.288548 4.450773 4.615589 5.430169 6.358711 5.123474 3.057457 3.446910 2.205023 3.203390 3.922245 2.464378 3.553473 4.136233 3.214968 1.753613 2.245897 2.581586 4.766754 4.109649 4.542331 0.984661 1.564878 2.906209 0.000000 0.971971 4.123430 3.728343 5.034377 5.813034 2.927170 2.302096 4.259217 2.644838 4.813299 5.652347 3.172298 2.248037 5.171414 4.935822 5.534638 6.277508 5.814787 5.956293 5.238026 4.965267 5.578017 6.328964 7.291269 6.197303 4.728008 4.784119 3.824549 3.025557 3.696948 2.915894 5.584229 6.286001 5.227535 3.372695 4.148770 3.907890 5.206139 4.358387 5.072399 2.070259 2.514506 1.528228 2.245285 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:-.7172,2.987,-.6007;-3.8724,1.3417,.1818;-3.7647,3.5833,-.0845;3.8619,.1693,-1.1904;4.7185,.2451,-1.6286;2.5532,2.5559,-1.0353;2.1296,2.4624,-.1593;3.4469,1.0635,-1.2434;1.8118,2.6022,-1.6527;-4.1501,.4002,.0677;-5.1142,.3945,.1034;-3.2508,2.9466,.4272;-2.3377,2.9902,.0527;-2.6873,-1.0148,-1.8553;-3.2682,-.5313,-1.2336;-2.4035,-1.8114,-1.3619;1.0019,-3.1767,-.3297;1.2837,-2.5408,-1.0262;1.3293,-2.7864,.5046;-2.6406,-1.3303,1.6606;-3.2245,-.7309,1.152;-2.3805,-2.0238,1.0202;-1.7123,-3.1163,-.2836;-2.0271,-4.0245,-.3658;-.7224,-3.1627,-.2975;3.4874,.2562,1.5887;3.7395,.1658,.6471;2.8155,.964,1.5871;-.3426,.3343,-1.2908;-1.1807,-.1097,-1.558;-.2453,.1145,-.3361;1.8811,-1.8954,2.0026;2.0022,-2.2685,2.8841;2.5447,-1.1675,1.9095;-.1813,-.1258,1.439;.4601,-.8229,1.6906;-1.0777,-.5016,1.6028;1.695,-1.2864,-2.2346;.9742,-.6717,-1.9726;2.5109,-.8461,-1.9225;1.2857,2.16,1.4492;1.2345,2.684,2.258;-.6196,2.0795,-.9676;.6564,1.4104,1.5563;-.0915,2.9867,.1431; 0.3338636 0.2425952 0.1919630 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= 9.70D-05 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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22828946031 -1147.22828946 1 1.143314042083e+03 -5.615477362914e+03 1.873022753481e+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. PT16467.300S Thu Jul 18 11:42:26 2024 -19.13420 -19.12884 -19.12792 -19.12786 -19.12774 -19.12608 -19.12288 -19.11870 -19.11821 -19.11816 -19.11607 -19.11241 -19.11230 -19.11141 -19.10946 -1.03125 -1.02449 -1.02147 -1.02085 -1.01705 -1.01428 -1.01104 -1.00967 -1.00575 -1.00400 -0.99836 -0.99778 -0.99182 -0.98997 -0.98588 -0.55034 -0.54243 -0.54088 -0.53886 -0.53585 -0.53513 -0.52991 -0.52910 -0.52809 -0.52675 -0.52418 -0.52221 -0.52003 -0.51910 -0.51560 -0.44721 -0.44272 -0.43118 -0.42396 -0.41865 -0.41604 -0.40495 -0.40058 -0.39410 -0.39324 -0.38670 -0.38408 -0.37983 -0.37354 -0.36337 -0.33225 -0.33050 -0.32951 -0.32784 -0.32687 -0.32572 -0.32366 -0.32140 -0.32083 -0.31944 -0.31738 -0.31503 -0.31354 -0.31196 -0.30993 -0.00151 0.02444 0.03111 0.04297 0.05471 0.06339 0.07280 0.07491 0.07919 0.09095 0.10103 0.10459 0.10954 0.11422 0.11602 0.12220 0.12670 0.13103 0.13645 0.13775 0.14137 0.15161 0.15363 0.15761 0.16336 0.16780 0.17211 0.17749 0.17978 0.18371 0.19001 0.19157 0.19488 0.19583 0.19884 0.20569 0.21102 0.21624 0.21671 0.22328 0.22499 0.22807 0.23271 0.23532 0.23847 0.24383 0.24569 0.24860 0.25801 0.25932 0.25993 0.26439 0.26686 0.26969 0.27417 0.27465 0.27688 0.27847 0.28786 0.28978 0.29104 0.29266 0.29553 0.29911 0.29951 0.30465 0.30470 0.31057 0.31910 0.32555 0.33444 0.33974 0.34745 0.35780 0.37204 0.37675 0.39977 0.40717 0.41473 0.43378 0.44200 0.45699 0.45792 0.47181 0.47992 0.48640 0.49515 0.50763 0.51941 0.52441 0.53920 0.54106 0.54350 0.54660 0.55068 0.56062 0.57144 0.57531 0.57560 0.58213 0.59442 0.59681 0.60585 0.60713 0.61082 0.62014 0.62397 0.63350 0.63446 0.64569 0.65182 0.65786 0.67070 0.67684 0.68315 0.68400 0.71253 0.72233 0.73831 0.75703 0.92764 0.94619 0.95140 0.96221 0.96542 0.97836 0.98969 0.99367 0.99576 1.00545 1.01506 1.02030 1.02725 1.02872 1.03651 1.04046 1.04165 1.05617 1.05797 1.06422 1.06868 1.07297 1.07555 1.07774 1.08283 1.08798 1.09374 1.09541 1.09656 1.10040 1.10864 1.11122 1.11834 1.12582 1.13289 1.13706 1.13992 1.14704 1.15080 1.16060 1.16399 1.17466 1.19113 1.21373 1.22553 1.23973 1.25199 1.25774 1.27436 1.27660 1.28329 1.28654 1.30383 1.30437 1.31546 1.31725 1.32380 1.33146 1.34012 1.34088 1.34990 1.36321 1.36943 1.37543 1.37919 1.38745 1.38851 1.40037 1.41075 1.42135 1.43090 1.43295 1.44379 1.45062 1.45359 1.46676 1.47926 1.48290 1.48867 1.49885 1.50133 1.52063 1.53834 1.54122 1.54366 1.56189 1.57264 1.57807 1.59149 1.59611 1.60106 1.60737 1.60795 1.62671 1.63399 1.63674 1.64233 1.64841 1.66738 1.67250 1.69530 1.70225 1.71524 1.72079 1.72518 1.73450 1.74748 1.75153 1.76292 1.76768 1.77321 1.78431 1.80098 1.80894 1.82706 1.83244 1.83795 1.84138 1.87830 1.88906 2.02126 2.03321 2.03412 2.04860 2.05898 2.06469 2.07380 2.13287 2.16726 2.20761 2.24054 2.27098 2.28503 2.30612 2.31404 2.32085 2.34008 2.34869 2.35118 2.36836 2.37171 2.37877 2.39029 2.41660 2.42436 2.43200 2.44659 2.46659 2.47829 2.54656 2.56018 2.56966 2.57809 2.57822 2.59118 2.60646 2.63500 2.67937 2.69578 2.70218 2.71178 2.71827 2.72561 2.73058 2.74095 2.75157 2.76071 2.76676 2.77615 2.78368 2.79028 2.80196 2.81296 2.82473 2.84299 2.85283 2.87435 2.87983 2.90419 2.94475 3.06437 3.07438 3.08177 3.08368 3.08644 3.09412 3.09688 3.09865 3.10194 3.10622 3.10842 3.11097 3.11652 3.12500 3.12630 3.13085 3.13125 3.13973 3.14877 3.15255 3.16011 3.16229 3.16943 3.17691 3.18154 3.18305 3.18989 3.19779 3.20647 3.22556 3.30440 3.30812 3.31325 3.31517 3.31734 3.31965 3.32084 3.33235 3.33934 3.34647 3.35655 3.36800 3.37712 3.38412 3.39636 3.67455 3.69035 3.70269 3.71232 3.71404 3.72414 3.73430 3.73673 3.73927 3.75476 3.76324 3.76864 3.78498 3.79133 3.82163 3.90681 3.91087 3.91725 3.91958 3.92152 3.92335 3.92775 3.93687 3.94494 3.95137 3.95996 3.96356 3.97045 4.00832 4.00986 4.99063 5.00719 5.01315 5.02039 5.02560 5.03005 5.03834 5.04737 5.05196 5.05841 5.06766 5.07886 5.09583 5.13472 5.22912 5.38018 5.39800 5.40557 5.42014 5.42676 5.43377 5.44125 5.45183 5.46172 5.46980 5.49738 5.51256 5.51922 5.55300 5.55516 5.65582 5.66159 5.66759 5.66947 5.67272 5.67799 5.68501 5.69406 5.72259 5.72920 5.73913 5.76940 5.79461 5.80161 5.81194 49.88092 49.88890 49.89940 49.90346 49.91349 49.91730 49.92487 49.92979 49.93317 49.93949 49.94643 49.95995 49.96652 49.97475 49.99994 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 -0.737484 0.435570 0.320595 -0.768177 0.349880 -0.646425 0.357915 0.409527 0.303494 -0.784719 0.347990 -0.764586 0.439462 -0.791123 0.397039 0.393930 -0.787069 0.405520 0.395443 -0.772421 0.395723 0.384820 -0.776396 0.352218 0.409552 -0.713353 0.370286 0.360172 -0.845786 0.464401 0.406272 -0.791774 0.348816 0.416340 -0.879680 0.419089 0.462279 -0.796919 0.380798 0.395547 -0.748779 0.343838 0.373314 0.420340 0.344524 -0.00000 -1.2807 3.8269 4.6680 6.1706 -83.6444 -102.4271 -113.7466 -0.1129 4.0371 -5.9965 16.2950 -2.4877 -13.8072 -0.1129 4.0371 -5.9965 -100.4887 -10.5252 66.1810 -70.0208 33.8447 -55.3180 57.8755 26.9055 40.5517 -7.1227 -2687.2618 -2363.8245 -1234.4565 -251.5381 -244.1583 78.5636 24.2861 60.2434 -91.8242 -945.3667 -941.9354 -566.1579 -83.4855 165.6347 -29.4719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF187water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2282895 RMSD=1.393e-09 Dipole=0.7287094,1.3438879,1.8859029 Quadrupole=5.4721997,5.2099076,-10.6821074,-7.0851244,-1.8627784,-4.1724747 PG=C01 [X(H30O15)] 0 1.476911099 2.7008225912 -0.5131357783 0 -1.920442576 3.5898392174 0.4574244309 0 -0.3282327313 5.175051673 0.2141047589 0 2.8900931264 -2.4362004632 -1.4457567239 0 3.5511258095 -2.9370764753 -1.9393833086 0 3.5607537852 0.1920085279 -1.1717720116 0 3.2223930462 0.36217825 -0.2706209616 0 3.1920146591 -1.4963872473 -1.4590358351 0 3.024602292 0.7625731475 -1.7373953071 0 -2.7685080752 3.0941019714 0.3498214319 0 -3.4768778253 3.7414365025 0.4500575549 0 -0.3641931678 4.3316433916 0.6817791092 0 0.3188780364 3.7653835876 0.2474901895 0 -2.736947394 1.1715499863 -1.6855019751 0 -2.8084656269 1.8853602204 -1.0198342589 0 -3.0509611984 0.3677736336 -1.2227226954 0 -1.4443806877 -2.9984679486 -0.4394371637 0 -0.8337159833 -2.6847186369 -1.1448164242 0 -0.905734394 -2.9802187393 0.3761266203 0 -2.7757723456 0.7142206111 1.8149428211 0 -2.8162300293 1.5775728519 1.3545416133 0 -3.0827156434 0.0648915325 1.1494487052 0 -3.3887522563 -1.1169476176 -0.2105797649 0 -4.2400341136 -1.564935711 -0.2834040402 0 -2.6959988995 -1.8211619824 -0.291456484 0 2.7867688225 -2.2722625165 1.3530945621 0 2.8719714928 -2.4573511037 0.3955916795 0 2.7760285644 -1.2978033636 1.4059222372 0 -0.0802108055 0.5401840332 -1.2617553913 0 -1.0064700271 0.797460169 -1.4779679015 0 -0.1200077963 0.2603334792 -0.3186708009 0 0.1643336677 -2.783798975 1.8453544352 0 0.0348003442 -3.1881744783 2.7117200274 0 1.1414137779 -2.6948179534 1.7175581704 0 -0.1651029849 -0.0573887046 1.4447644902 0 -0.1593525947 -1.0171335515 1.6435914045 0 -1.0703455072 0.2656128588 1.6633746162 0 0.2717392306 -1.9770172317 -2.361385394 0 0.1724382614 -1.0522453103 -2.0435772035 0 1.18100507 -2.2244990493 -2.0989141078 0 2.4635871 0.6235907066 1.3866700439 0 2.8149053738 0.9977939852 2.2039514979 0 0.9165751585 1.9895890448 -0.8977266967 0 1.4973828881 0.4946269771 1.5258656643 0 1.9647579134 2.2353247303 0.1868969165 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:1.4769,2.7008,-.5131;-1.9204,3.5898,.4574;-.3282,5.1751,.2141;2.8901,-2.4362,-1.4458;3.5511,-2.9371,-1.9394;3.5608,.192,-1.1718;3.2224,.3622,-.2706;3.192,-1.4964,-1.459;3.0246,.7626,-1.7374;-2.7685,3.0941,.3498;-3.4769,3.7414,.4501;-.3642,4.3316,.6818;.3189,3.7654,.2475;-2.7369,1.1716,-1.6855;-2.8085,1.8854,-1.0198;-3.051,.3678,-1.2227;-1.4444,-2.9985,-.4394;-.8337,-2.6847,-1.1448;-.9057,-2.9802,.3761;-2.7758,.7142,1.8149;-2.8162,1.5776,1.3545;-3.0827,.0649,1.1494;-3.3888,-1.1169,-.2106;-4.24,-1.5649,-.2834;-2.696,-1.8212,-.2915;2.7868,-2.2723,1.3531;2.872,-2.4574,.3956;2.776,-1.2978,1.4059;-.0802,.5402,-1.2618;-1.0065,.7975,-1.478;-.12,.2603,-.3187;.1643,-2.7838,1.8454;.0348,-3.1882,2.7117;1.1414,-2.6948,1.7176;-.1651,-.0574,1.4448;-.1594,-1.0171,1.6436;-1.0703,.2656,1.6634;.2717,-1.977,-2.3614;.1724,-1.0522,-2.0436;1.181,-2.2245,-2.0989;2.4636,.6236,1.3867;2.8149,.9978,2.204;.9166,1.9896,-.8977;1.4974,.4946,1.5259;1.9648,2.2353,.1869; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF187/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/ CONF187 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 1451.9472655253 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) -0.0494998859 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.643398 0.000000 3.147893 2.259919 0.000000 5.408870 7.942072 8.428756 0.000000 6.174338 8.847789 9.246273 0.965147 0.000000 3.327214 6.651545 6.471135 2.726231 3.221877 0.000000 2.928272 6.115276 6.000471 3.053243 3.711861 0.977506 0.000000 4.631725 7.461886 7.726554 0.987209 1.560538 1.751904 2.206245 0.000000 2.766039 6.104436 5.875357 3.214856 3.742383 0.965884 1.533253 2.282195 0.000000 4.350051 0.988205 3.209940 8.113453 9.030689 7.127198 6.613566 7.737725 6.584271 0.000000 5.152732 1.563818 3.467693 9.071694 9.985229 8.047175 7.537837 8.692155 7.478491 0.964820 0.000000 2.734422 1.738540 0.965065 7.805158 8.662246 5.998119 5.433905 7.155113 5.484032 2.724415 3.176609 0.000000 1.747250 2.255980 1.551461 6.923718 7.755824 5.029222 4.503404 6.233248 4.503064 3.161178 3.801233 0.987848 0.000000 4.633543 3.332707 5.043653 6.688567 7.515659 6.394096 6.178245 6.505518 5.776280 2.799954 3.422343 4.606536 4.450000 0.000000 4.391603 2.424072 4.300724 7.164556 8.034044 6.592229 6.265194 6.901802 5.983329 1.827186 2.460158 3.854122 3.862755 0.978649 0.000000 5.142787 3.805611 5.708559 6.573290 7.417762 6.614247 6.345195 6.519639 6.110092 3.159991 3.789617 5.153456 5.006106 0.979196 1.550173 0.000000 6.404786 6.666092 8.275224 4.485141 5.216195 5.980537 5.753366 4.979156 5.983472 6.284557 7.095672 7.493628 7.023577 4.540094 5.103858 3.811328 0.000000 5.894241 6.566447 7.992382 3.744206 4.463391 5.252395 5.147797 4.209201 5.207839 6.274722 7.129193 7.265414 6.698568 4.334217 4.980048 3.773586 0.984332 0.000000 6.224309 6.648451 8.177298 4.245412 5.022654 5.692849 5.350826 4.728755 5.824347 6.353581 7.197006 7.338257 6.857067 4.984058 5.407675 4.285717 0.977557 1.551056 0.000000 5.239452 3.292966 5.334055 7.256676 8.213195 7.024581 6.360149 7.156829 6.801896 2.794722 3.393891 4.492830 4.619888 3.530407 3.067344 3.069718 4.543004 4.907601 4.383619 0.000000 4.814662 2.378334 4.520241 7.517591 8.472026 6.997712 6.370503 7.311939 6.658800 1.819780 2.436566 3.748333 3.980073 3.068062 2.394254 2.856747 5.102987 5.323935 5.037931 0.979277 0.000000 5.522908 3.775584 5.880117 6.976030 7.909523 7.038459 6.469882 6.972376 6.791168 3.148690 3.763176 5.080773 5.106663 3.062873 2.845190 2.391640 3.820062 4.228712 3.822299 0.979145 1.549607 0.000000 6.192059 4.975541 7.009736 6.533758 7.379942 7.136728 6.774855 6.708883 6.855281 4.293215 4.903887 6.295348 6.147643 2.799548 3.163144 1.828369 2.715341 3.139891 3.159332 2.798511 3.168253 1.827588 0.000000 7.136731 5.700968 7.808786 7.276598 8.082525 8.045393 7.707253 7.524770 7.765715 4.926763 5.410911 7.122034 7.034048 3.422499 3.807395 2.455927 3.145638 3.687675 3.681788 3.426613 3.819089 2.459429 0.964716 0.000000 6.157164 5.517358 7.403304 5.737169 6.556485 6.631347 6.308310 6.011441 6.441405 4.957450 5.665873 6.651430 6.370984 3.301721 3.779086 2.405139 1.724673 2.223072 2.234754 3.297188 3.778249 2.404778 0.991144 1.565171 0.000000 5.470843 7.571281 8.152486 2.805552 3.444797 3.612013 3.125140 2.945214 4.337963 7.788808 8.730024 7.347843 6.615589 7.183617 7.363645 6.905340 4.652222 4.417872 3.884617 6.330423 6.798149 6.320966 6.474325 7.249441 5.741845 0.000000 5.420215 7.716189 8.278153 1.841559 2.478608 3.154387 2.918284 2.113178 3.865339 7.914274 8.873321 7.526295 6.727752 6.997131 7.289029 6.758802 4.429557 4.019536 3.813769 6.631021 7.039590 6.510630 6.431235 7.199866 5.646155 0.978943 0.000000 4.621634 6.844380 7.276999 3.072626 3.805136 3.078935 2.401162 2.901804 3.766615 7.151648 8.087426 6.486605 5.745904 6.785832 6.870473 6.605886 4.910139 4.632500 4.176886 5.919293 6.288385 6.020598 6.375760 7.221518 5.753093 0.975949 1.540949 0.000000 2.766481 3.955051 4.870490 4.208970 5.073177 3.658681 3.452713 3.859275 3.148897 4.043095 4.971485 4.270028 3.583156 2.763410 3.051459 2.976005 3.880622 3.313826 3.969557 4.094193 3.925173 3.880057 3.846752 4.763699 3.655104 4.792376 4.521880 4.318889 0.000000 3.274274 3.518305 4.741985 5.063675 5.910275 4.617343 4.419326 4.784283 4.039562 3.423471 4.299674 4.191358 3.679989 1.782573 2.154205 2.104691 3.959720 3.502343 4.209355 3.739067 3.450640 3.427940 3.308549 4.178975 3.334591 5.641522 5.398734 5.197523 0.985340 0.000000 2.923004 3.863871 4.947895 4.195513 5.131020 3.778949 3.344297 3.918672 3.486201 3.935947 4.896693 4.199535 3.577504 3.089808 3.218718 3.069095 3.519707 3.140896 3.406066 3.436773 3.435749 3.312282 3.548701 4.506381 3.311962 4.202165 4.104622 3.713359 0.984535 1.555085 0.000000 6.112807 6.848059 8.139220 4.287424 5.081151 5.430852 4.870960 4.662969 5.796032 6.737054 7.601577 7.229299 6.743059 6.043936 6.232808 5.448268 2.802555 3.153893 1.828184 4.569605 5.305301 4.375232 4.430539 5.041398 3.697855 2.716828 3.088638 3.036813 4.556621 5.024009 3.745744 0.000000 6.867289 7.405828 8.735756 5.099292 5.836125 6.240152 5.626732 5.497759 6.658975 7.273520 8.091138 7.799200 7.382757 6.784198 6.910095 6.135677 3.486224 3.985055 2.526430 4.892056 5.716875 4.768861 4.954849 5.466249 4.283113 3.202825 3.734715 3.576722 5.449990 5.875629 4.593413 0.964825 0.000000 5.848204 7.103507 8.145863 3.623717 4.386185 4.747126 4.198637 3.966352 5.238001 7.118271 8.022503 7.260224 6.676217 6.447581 6.638742 5.966634 3.381001 3.477704 2.464084 5.193782 5.835071 5.077599 5.170087 5.851535 4.418727 1.737406 2.190620 2.172725 4.564418 5.198153 3.803989 0.989411 1.567275 0.000000 3.759962 4.166333 5.377692 4.831985 5.792704 4.559657 3.820172 4.666156 4.579596 4.231845 5.136961 4.459303 4.035008 4.233585 4.103156 3.952775 3.719773 3.749111 3.198978 2.747364 3.116041 2.935069 3.775546 4.675931 3.539886 3.691560 4.010537 3.192239 2.773004 3.159277 1.792396 2.775304 3.383335 2.955915 0.000000 4.599133 5.072734 6.357288 4.566940 5.503775 4.819490 4.123459 4.592128 4.973530 5.038233 5.922372 5.438424 5.005025 4.745228 4.747221 4.300596 3.148967 3.318256 2.453010 3.142070 3.724923 3.156106 3.725176 4.545917 3.290205 3.215489 3.580594 2.958331 3.297354 3.708705 2.341782 1.807370 2.427347 2.124168 0.980140 0.000000 4.141975 3.636958 5.172398 5.714155 6.677955 5.430521 4.709275 5.569722 5.346102 3.550990 4.398282 4.242026 4.022818 3.848800 3.583888 3.501833 3.900762 4.079998 3.495644 1.769944 2.205613 2.086634 3.286060 4.145815 3.289186 4.627571 4.956175 4.159945 3.100345 3.186687 2.198107 3.294915 3.774788 3.695804 0.985690 1.573448 0.000000 5.172103 6.613716 7.625300 2.811584 3.442989 4.115516 4.306912 3.094067 3.933570 6.504613 7.393041 7.033097 6.307426 4.407095 5.119119 4.223143 2.771699 1.789668 3.144333 5.828534 5.998231 5.267610 4.331845 4.984367 3.621652 4.495543 3.820059 4.574429 2.769360 3.179932 3.054814 4.284751 5.221057 4.231944 4.285158 4.140900 4.798883 0.000000 4.257866 5.673104 6.642818 3.107792 3.870268 3.713340 3.800815 3.107538 3.394430 5.618694 6.520361 6.058201 5.336664 3.679403 4.308522 3.616706 2.995856 2.117802 3.276355 5.167255 5.234051 4.694618 4.005764 4.778177 3.448056 4.456517 3.900173 4.328744 1.791901 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5.724275 6.063350 6.984802 7.907382 6.674102 3.379056 3.900186 2.430664 4.538968 5.310327 3.939694 4.631908 5.050658 4.083202 3.251188 3.635952 3.990424 6.013277 5.406181 5.618492 0.965091 0.000000 0.983738 3.527875 3.596232 4.876753 5.683128 3.209062 2.891111 4.200562 2.579610 4.044275 4.918122 3.101681 2.195953 3.825965 3.728499 4.298517 5.537586 4.997372 5.444493 4.755899 4.379076 4.887711 5.353371 6.293064 5.285838 5.169836 5.027079 4.423948 1.796350 2.335798 2.097650 5.556581 6.372979 5.369724 3.293541 4.081213 3.671401 4.276924 3.334587 4.389910 3.078582 3.769313 0.000000 3.004205 4.733227 5.192299 4.399992 5.291729 3.409740 2.494106 3.968066 3.612903 5.132073 6.036754 4.347487 3.704182 5.357300 5.191826 5.315850 4.971730 4.761807 4.378519 4.288548 4.450773 4.615589 5.430169 6.358711 5.123474 3.057457 3.446910 2.205023 3.203390 3.922245 2.464378 3.553473 4.136233 3.214968 1.753613 2.245897 2.581586 4.766754 4.109649 4.542331 0.984661 1.564878 2.906209 0.000000 0.971971 4.123430 3.728343 5.034377 5.813034 2.927170 2.302096 4.259217 2.644838 4.813299 5.652347 3.172298 2.248037 5.171414 4.935822 5.534638 6.277508 5.814787 5.956293 5.238026 4.965267 5.578017 6.328964 7.291269 6.197303 4.728008 4.784119 3.824549 3.025557 3.696948 2.915894 5.584229 6.286001 5.227535 3.372695 4.148770 3.907890 5.206139 4.358387 5.072399 2.070259 2.514506 1.528228 2.245285 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:-.7172,2.987,-.6007;-3.8724,1.3417,.1818;-3.7647,3.5833,-.0845;3.8619,.1693,-1.1904;4.7185,.2451,-1.6286;2.5532,2.5559,-1.0353;2.1296,2.4624,-.1593;3.4469,1.0635,-1.2434;1.8118,2.6022,-1.6527;-4.1501,.4002,.0677;-5.1142,.3945,.1034;-3.2508,2.9466,.4272;-2.3377,2.9902,.0527;-2.6873,-1.0148,-1.8553;-3.2682,-.5313,-1.2336;-2.4035,-1.8114,-1.3619;1.0019,-3.1767,-.3297;1.2837,-2.5408,-1.0262;1.3293,-2.7864,.5046;-2.6406,-1.3303,1.6606;-3.2245,-.7309,1.152;-2.3805,-2.0238,1.0202;-1.7123,-3.1163,-.2836;-2.0271,-4.0245,-.3658;-.7224,-3.1627,-.2975;3.4874,.2562,1.5887;3.7395,.1658,.6471;2.8155,.964,1.5871;-.3426,.3343,-1.2908;-1.1807,-.1097,-1.558;-.2453,.1145,-.3361;1.8811,-1.8954,2.0026;2.0022,-2.2685,2.8841;2.5447,-1.1675,1.9095;-.1813,-.1258,1.439;.4601,-.8229,1.6906;-1.0777,-.5016,1.6028;1.695,-1.2864,-2.2346;.9742,-.6717,-1.9726;2.5109,-.8461,-1.9225;1.2857,2.16,1.4492;1.2345,2.684,2.258;-.6196,2.0795,-.9676;.6564,1.4104,1.5563;-.0915,2.9867,.1431; 0.3338636 0.2425952 0.1919630 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= 5.24D-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= 945 945 945 945 945 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23993761371 -1147.26794348121 -0.028005867508 -1147.26805364276 -0.000110161546 -1147.26807309789 -0.000019455131 -1147.26808357351 -0.000010475622 -1147.26808365592 -0.000000082405 -1147.26808368356 -0.000000027647 -1147.26808368396 -0.000000000400 -1147.26808368 8 1.143211094868e+03 -5.615837848231e+03 1.873446391789e+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. PT3747.300S Thu Jul 18 11:46:34 2024 -19.13387 -19.12847 -19.12771 -19.12764 -19.12746 -19.12582 -19.12270 -19.11861 -19.11810 -19.11786 -19.11565 -19.11235 -19.11226 -19.11129 -19.10939 -1.03031 -1.02358 -1.02059 -1.01990 -1.01619 -1.01330 -1.01010 -1.00866 -1.00475 -1.00302 -0.99733 -0.99675 -0.99081 -0.98897 -0.98482 -0.54930 -0.54137 -0.53978 -0.53791 -0.53489 -0.53411 -0.52884 -0.52812 -0.52705 -0.52573 -0.52317 -0.52115 -0.51898 -0.51806 -0.51456 -0.44726 -0.44269 -0.43120 -0.42406 -0.41853 -0.41604 -0.40500 -0.40065 -0.39413 -0.39344 -0.38683 -0.38420 -0.37991 -0.37367 -0.36355 -0.33249 -0.33080 -0.32980 -0.32810 -0.32710 -0.32600 -0.32382 -0.32165 -0.32094 -0.31966 -0.31763 -0.31519 -0.31374 -0.31212 -0.31013 -0.00232 0.02306 0.02976 0.04142 0.05302 0.06188 0.07120 0.07370 0.07779 0.08952 0.10022 0.10318 0.10866 0.11309 0.11440 0.12054 0.12523 0.12960 0.13494 0.13602 0.13987 0.14980 0.15235 0.15560 0.16106 0.16586 0.16968 0.17444 0.17735 0.18067 0.18766 0.18908 0.19160 0.19199 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0.88847 0.88931 0.89381 0.89879 0.89997 0.90091 0.90965 0.91421 0.91959 0.92748 0.93410 0.93656 0.94104 0.94294 0.94695 0.95108 0.95939 0.96643 0.96839 0.97697 0.98261 0.98857 0.99157 0.99591 1.00123 1.00970 1.01218 1.01253 1.02070 1.02325 1.02616 1.03193 1.03707 1.03903 1.04118 1.04999 1.05358 1.05580 1.06161 1.06650 1.07290 1.07591 1.08059 1.08175 1.08910 1.09073 1.09897 1.10309 1.10725 1.11019 1.12113 1.12254 1.12526 1.12629 1.13205 1.13751 1.14276 1.14528 1.14835 1.15961 1.16278 1.17085 1.17630 1.18338 1.18470 1.18750 1.19832 1.20033 1.20991 1.21331 1.22477 1.23311 1.24345 1.24952 1.25307 1.25951 1.26125 1.27096 1.27760 1.27947 1.28308 1.29096 1.29168 1.30098 1.31414 1.31917 1.32538 1.33381 1.33950 1.34690 1.35296 1.36329 1.37380 1.37902 1.38133 1.39251 1.39551 1.40020 1.41098 1.41824 1.42109 1.42788 1.43546 1.44559 1.45775 1.46248 1.46699 1.46717 1.47416 1.49547 1.49859 1.50258 1.50881 1.52182 1.52975 1.53371 1.53614 1.54553 1.55326 1.55806 1.56664 1.57067 1.58312 1.58947 1.59031 1.59807 1.60534 1.61028 1.62184 1.64273 1.65026 1.65259 1.65900 1.67133 1.68428 1.69773 1.69977 1.71178 1.72359 1.73139 1.75289 1.76910 1.79064 1.79371 1.81096 1.82176 1.83292 1.84380 1.86618 1.87562 1.88346 1.91314 1.94091 1.95021 1.95869 1.99248 2.00423 2.00767 2.01836 2.04242 2.04717 2.06572 2.07686 2.08772 2.11560 2.13060 2.14288 2.16012 2.17716 2.21914 2.22520 2.24353 2.26561 2.27109 2.27916 2.29240 2.30343 2.32093 2.33349 2.34036 2.34212 2.36047 2.36338 2.38263 2.39799 2.46585 2.69849 2.72210 2.72541 2.74080 2.74367 2.75012 2.76002 2.76893 2.78524 2.78758 2.78955 2.79857 2.81361 2.81704 2.83430 2.84623 2.86245 2.86899 2.88203 2.89037 2.89785 2.90772 2.92860 2.93760 2.98807 2.99760 3.04005 3.04560 3.05953 3.10170 3.12371 3.13108 3.14912 3.15122 3.15941 3.17060 3.17884 3.18705 3.20527 3.21735 3.22678 3.23084 3.23849 3.25203 3.25731 3.28009 3.28293 3.29448 3.30774 3.31183 3.31771 3.32629 3.33196 3.33593 3.34545 3.34728 3.35061 3.35747 3.36836 3.37461 3.38390 3.39132 3.39466 3.39989 3.40360 3.40683 3.41871 3.42609 3.42803 3.43354 3.44416 3.45685 3.46127 3.46672 3.47565 3.48193 3.48356 3.48893 3.49428 3.49615 3.50925 3.51579 3.51911 3.52794 3.53187 3.53908 3.54494 3.54771 3.56137 3.56653 3.58175 3.58733 3.59164 3.59784 3.60415 3.61134 3.61314 3.63009 3.63991 3.64275 3.65729 3.66308 3.67941 3.70519 3.78370 3.79126 3.80767 3.82288 3.82407 3.83921 3.84582 3.88974 3.90604 3.95653 3.96777 3.97081 3.98864 4.00109 4.00300 4.01784 4.02586 4.02673 4.03577 4.04494 4.07872 4.08589 4.10242 4.10423 4.11966 4.12579 4.13804 4.14954 4.15814 4.16236 4.17206 4.18178 4.18789 4.19126 4.20275 4.21638 4.21993 4.22447 4.24176 4.25053 4.26366 4.26725 4.27956 4.29492 4.30859 4.31594 4.31865 4.32274 4.34048 4.36747 4.37201 4.37474 4.38956 4.39774 4.40625 4.41185 4.42326 4.42895 4.43263 4.44563 4.51997 4.63978 4.64292 4.64879 4.65285 4.65520 4.66688 4.67843 4.68873 4.74019 4.75294 4.77942 4.78867 4.79796 4.81748 4.82196 4.82672 4.84788 4.85544 4.86667 4.87347 4.88754 4.88909 4.90043 4.91835 4.92645 4.94352 4.95986 4.96073 4.97642 4.99432 5.03109 5.03800 5.05051 5.05269 5.06140 5.06460 5.06982 5.08244 5.09040 5.09724 5.11963 5.14641 5.15454 5.16136 5.17069 5.18457 5.19667 5.20120 5.21505 5.21548 5.22532 5.23462 5.24372 5.25361 5.25766 5.26636 5.27141 5.28367 5.28787 5.28935 5.29693 5.30629 5.31069 5.32116 5.32603 5.33485 5.33868 5.34203 5.34353 5.34557 5.35480 5.35883 5.37686 5.37918 5.38439 5.39330 5.39965 5.40884 5.41223 5.41455 5.42380 5.42709 5.42917 5.43359 5.44495 5.44725 5.45366 5.45582 5.46197 5.46587 5.46946 5.47407 5.48134 5.48983 5.49655 5.49997 5.51137 5.52930 5.55960 5.56450 5.56652 5.56953 5.57250 5.57534 5.57721 5.58120 5.58283 5.58540 5.58993 5.59131 5.59720 5.59899 5.60421 5.60886 5.61348 5.62062 5.62279 5.62856 5.63597 5.64459 5.64792 5.66226 5.66857 5.68801 5.70326 5.70765 5.70980 5.72234 5.72708 5.73480 5.75105 5.75573 5.76323 5.78944 5.79674 5.79868 5.81831 5.84812 5.85696 5.86954 5.87282 5.89579 5.93979 5.95502 5.96477 5.97162 5.98561 6.00880 6.03020 6.03540 6.94258 6.94949 6.95506 6.96379 6.96662 6.98349 6.98758 6.99471 6.99780 7.00556 7.01126 7.01739 7.01865 7.02715 7.02853 7.02940 7.03547 7.04197 7.05568 7.06097 7.07790 7.08766 7.09419 7.10042 7.11053 7.12251 7.12826 7.14088 7.14981 7.19239 14.35339 14.36836 14.37600 14.37896 14.38214 14.38597 14.38728 14.38995 14.39528 14.40006 14.40145 14.40335 14.40401 14.40785 14.40825 14.41009 14.41200 14.41582 14.42026 14.42156 14.42544 14.42662 14.43086 14.43498 14.44304 14.44649 14.45012 14.45420 14.45798 14.46070 14.46152 14.46840 14.47035 14.47236 14.47837 14.48776 14.49274 14.50132 14.51696 14.53207 14.53551 14.54245 14.55253 14.58631 14.60930 14.66180 14.66489 14.67665 14.67938 14.68631 14.69078 14.69266 14.69331 14.69962 14.71326 14.71537 14.71923 14.73023 14.76152 14.77609 15.05719 15.05945 15.06252 15.06629 15.06700 15.06837 15.07831 15.08176 15.08270 15.08393 15.08654 15.08772 15.08955 15.09597 15.10742 50.01775 50.01984 50.02763 50.03231 50.03588 50.04395 50.05082 50.05424 50.05629 50.07988 50.08298 50.09965 50.10756 50.11687 50.13640 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 -0.818077 0.485544 0.304497 -0.792767 0.304571 -0.710811 0.410929 0.486980 0.291741 -0.767264 0.294899 -0.835736 0.524986 -0.873809 0.430453 0.425466 -0.867942 0.455059 0.417432 -0.868363 0.432250 0.427967 -0.768116 0.303935 0.468729 -0.801057 0.414017 0.395078 -0.967642 0.487135 0.513183 -0.804406 0.297371 0.486271 -0.913931 0.442980 0.483277 -0.898443 0.452216 0.427262 -0.738472 0.297330 0.447847 0.460588 0.356841 -0.00000 -1.1429 3.7348 4.5673 6.0096 -82.9032 -101.0357 -112.0499 -0.2541 3.9365 -5.7318 15.7597 -2.3728 -13.3870 -0.2541 3.9365 -5.7318 -95.8645 -10.6768 64.3066 -67.5020 33.6607 -53.1858 56.1892 25.5992 39.2732 -6.9037 -2675.1617 -2338.3952 -1218.9214 -248.7933 -239.9632 78.3112 23.6569 60.6347 -88.5760 -939.2740 -927.8158 -559.2816 -80.3189 160.6807 -29.0683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF187 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2680837 RMSD=6.712e-09 Dipole=0.7421613,1.2827737,1.8422386 Quadrupole=5.2007045,5.1567823,-10.3574868,-6.8502345,-1.7469813,-4.0067409 PG=C01 [X(H30O15)] 0 1.476911099 2.7008225912 -0.5131357783 0 -1.920442576 3.5898392174 0.4574244309 0 -0.3282327313 5.175051673 0.2141047589 0 2.8900931264 -2.4362004632 -1.4457567239 0 3.5511258095 -2.9370764753 -1.9393833086 0 3.5607537852 0.1920085279 -1.1717720116 0 3.2223930462 0.36217825 -0.2706209616 0 3.1920146591 -1.4963872473 -1.4590358351 0 3.024602292 0.7625731475 -1.7373953071 0 -2.7685080752 3.0941019714 0.3498214319 0 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