Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF51 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8954,-.0388,-1.2819;-.2143,.1074,2.0421;1.5876,2.464,.9706;-2.3746,-2.372,-1.2728;-2.7408,-2.2475,-.3789;.4126,3.2097,-.0129;-.4088,3.2821,.5245;-1.5839,-2.9141,-1.1166;.2191,2.5202,-.6579;.6775,-.1824,2.3208;1.2457,.5991,2.1742;2.2547,1.9517,1.489;2.688,2.5902,2.0638;.1404,.8023,-3.6472;-.2919,.5014,-2.817;.4891,-.0037,-4.0402;-1.8702,3.2842,1.4923;-1.9861,2.3118,1.5002;-2.5486,3.6009,.8873;-.7542,-3.1927,2.2225;-.1953,-2.4562,2.494;-.4208,-3.4257,1.3321;-3.0008,-1.8919,1.461;-2.2252,-2.3965,1.8045;-3.7566,-2.1778,1.9832;1.3104,-1.1606,-.1846;1.117,-.9016,.7437;2.0997,-.6223,-.4412;-1.805,.5672,1.2898;-2.3635,-.2208,1.4549;-1.5163,.4635,.3599;.093,-3.5686,-.3925;.6611,-2.7692,-.4127;.6572,-4.3033,-.6524;3.3434,.5257,-.7012;3.0086,1.0625,-1.4534;3.134,1.0657,.082;2.3603,2.0751,-2.738;1.5533,1.6232,-3.0751;-.0585,-.4203,-.9227;2.0252,2.8375,-2.2577;-1.482,-.8216,-1.3849; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520756/Gau-2822831.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520756/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF51/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF51 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 4 5 6 6 7 8 10 10 11 12 14 14 14 17 17 18 20 20 20 22 23 23 23 26 26 26 26 28 29 29 32 32 35 35 36 38 38 15 31 40 42 10 29 6 12 5 8 42 23 7 9 17 32 11 27 12 13 15 16 39 18 19 29 21 22 24 32 24 25 30 27 28 33 40 35 30 31 33 34 36 37 38 39 41 1.7356 1.8257 0.9873 0.9836 0.9783 1.8187 1.7041 0.988 0.974 0.9714 1.7925 1.8919 0.9842 0.9637 1.7528 1.9403 0.9773 1.7882 1.8213 0.9622 0.9832 0.962 1.7314 0.9793 0.9626 1.7666 0.9636 0.979 1.7241 1.8051 0.9869 0.9621 1.7885 0.9829 0.9893 1.7496 1.7225 1.7123 0.9799 0.9793 0.9808 0.9621 0.9829 0.9741 1.7595 0.9845 0.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 31 31 40 5 5 8 3 3 7 4 2 2 11 3 3 11 15 15 16 7 7 18 21 21 22 5 5 5 24 24 25 27 27 27 28 28 33 2 2 2 18 18 30 23 8 8 8 22 22 33 26 28 28 36 36 36 39 1 1 1 1 1 1 4 4 4 6 6 6 8 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 32 32 32 32 32 32 33 35 35 35 38 38 38 31 40 42 40 42 42 8 42 42 7 9 9 32 11 27 27 11 13 13 16 39 39 18 19 19 22 24 24 24 25 30 25 30 30 28 33 40 33 40 40 18 30 31 30 31 31 29 22 33 34 33 34 34 32 36 37 37 39 41 41 145.8859 98.473 111.2574 93.8604 96.329 103.6576 103.2867 97.7077 95.0114 107.0081 102.2163 104.5074 162.1415 104.5001 95.2755 92.6636 102.0352 105.8638 121.1728 104.3578 102.9927 103.6739 95.854 103.9447 104.379 103.9233 102.1328 100.3687 97.7229 125.4441 97.0828 106.0579 101.47 124.0142 104.9864 106.9981 97.7592 139.6917 106.8025 92.5443 106.8608 103.0295 96.2077 135.705 104.3568 104.0565 162.7674 94.8082 102.5895 131.5725 96.8955 119.04 106.0921 164.0495 103.5878 95.362 103.8478 106.7316 102.7173 104.4392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 6 4 6 10 1 17 20 20 10 26 1 35 14 1 1 10 6 4 6 10 1 17 20 20 10 26 1 35 14 1 1 2 3 5 7 11 15 18 22 24 27 28 31 36 39 40 42 2 3 5 7 11 15 18 22 24 27 28 31 36 39 40 42 29 12 23 17 12 14 29 32 23 26 35 29 38 38 26 4 29 12 23 17 12 14 29 32 23 26 35 29 38 38 26 4 3 2 3 1 1 6 3 3 1 4 6 3 1 2 2 21 3 2 3 1 1 6 3 3 1 4 6 3 1 2 2 21 -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 -2 178.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0442 167.6743 176.4995 167.5262 177.5114 166.3654 172.2757 172.3546 178.6692 170.8945 182.5638 178.8251 179.1998 176.5013 168.3195 172.0066 175.1988 187.6939 177.7119 185.2525 174.5017 185.3775 186.3735 178.9061 170.2663 174.909 190.1387 177.1231 179.2003 175.7251 181.8337 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 15 15 31 31 40 40 31 31 40 40 42 42 15 15 15 31 31 31 42 42 42 15 15 15 40 40 40 42 42 42 8 8 8 42 42 42 7 7 9 9 3 3 9 9 2 2 27 27 2 2 2 11 11 11 11 11 11 27 27 27 5 42 4 4 4 15 15 16 16 7 7 7 19 19 19 21 21 21 22 22 22 21 21 21 24 24 24 5 24 25 27 27 33 33 40 40 27 28 40 2 18 31 8 22 34 28 28 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 8 8 8 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 4 4 4 4 4 4 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 12 12 12 12 17 17 17 17 12 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 8 8 32 32 32 38 38 38 38 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 30 30 30 35 35 35 35 35 35 33 33 33 30 30 30 33 33 33 38 38 38 38 5 8 5 8 5 8 16 39 16 39 16 39 27 28 33 27 28 33 27 28 33 2 18 30 2 18 30 2 18 30 24 25 30 24 25 30 11 13 11 13 18 19 18 19 3 13 3 13 28 33 40 28 33 40 18 30 31 18 30 31 32 32 22 33 34 36 41 36 41 2 30 31 2 30 31 5 25 30 5 25 30 8 33 34 8 33 34 29 29 29 36 37 36 37 36 37 32 32 32 23 23 23 26 26 26 39 41 39 41 -165.3683 91.0674 -2.9705 -106.5348 91.2718 -12.2925 165.0073 58.2399 58.2111 -48.5563 -49.5166 -156.284 145.1819 36.9359 -107.5244 -3.2027 -111.4487 104.091 -99.974 151.78 7.3197 -101.8745 7.1847 154.4888 7.4105 116.4697 -96.2263 111.2212 -139.7196 7.5845 1.1377 -114.0872 103.0103 -94.0744 150.7006 7.7981 44.7205 -83.6826 -64.157 167.4399 -66.81 -172.9009 39.9606 -66.1303 -8.4893 109.4623 85.7843 -156.2641 119.5511 -82.4212 11.5086 14.981 173.0087 -93.0615 -30.9492 -179.2991 75.3885 -123.71 87.9401 -17.3723 -49.6583 49.4931 48.6042 -49.573 -174.8639 42.4978 -65.6915 -65.8921 -174.0814 59.8701 -167.6798 -39.3306 163.3733 -64.1766 64.1726 109.3676 -120.1834 11.5545 3.3537 133.8027 -94.4595 -110.3213 -7.4594 105.1677 -6.8052 96.0567 -151.3162 -44.7562 54.6473 173.1658 -119.5777 -14.8953 98.8585 -156.4592 -18.9606 85.7218 40.5127 -178.3773 -58.3984 -60.6871 167.7469 39.2377 55.9089 -40.6093 -163.5509 -9.7453 99.4162 -108.2829 0.8785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1288.3146607115 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.27D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 49 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00106 0.00192 0.00237 0.00275 0.00413 0.00424 0.00439 0.00466 0.00535 0.00552 0.00620 0.00652 0.00716 0.00758 0.00778 0.00888 0.01007 0.01110 0.01133 0.01236 0.01321 0.01567 0.01757 0.01791 0.01893 0.02035 0.02403 0.02563 0.02920 0.03070 0.03155 0.03313 0.03458 0.03589 0.03788 0.03850 0.04001 0.04181 0.04454 0.04505 0.04618 0.04638 0.04820 0.04946 0.05020 0.05097 0.05264 0.05414 0.05483 0.05611 0.05647 0.05754 0.05897 0.05993 0.06045 0.06120 0.06239 0.06323 0.06364 0.06499 0.06571 0.06667 0.06705 0.06788 0.06927 0.07109 0.07278 0.07286 0.07379 0.07427 0.07569 0.07725 0.07965 0.08096 0.08189 0.08283 0.08466 0.08801 0.09061 0.09382 0.09755 0.10155 0.10771 0.11240 0.11778 0.12056 0.12589 0.14040 0.15385 0.24661 0.38997 0.41155 0.43066 0.45081 0.46958 0.47472 0.47949 0.48543 0.48740 0.49646 0.49744 0.49766 0.50065 0.50289 0.50486 0.51014 0.51384 0.51995 0.52937 0.53946 0.54567 0.54973 0.55019 0.55028 0.55074 0.55280 0.55798 0.57465 1.10465 -4.31385643e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 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1.84706 1.85357 1.82345 1.85575 1.84648 3.46741 1.85486 1.83769 2.64729 1.75362 1.91514 1.70353 1.51148 1.81316 1.80871 1.79038 1.63786 1.78997 1.89189 1.82181 2.89699 1.81827 1.74904 1.53705 1.72249 1.84821 2.12940 1.83412 1.69605 1.92644 1.58215 1.95509 1.83794 1.82303 1.80768 1.74817 1.71976 2.22819 1.57806 1.86191 1.73088 2.23665 1.84297 1.87930 1.66821 2.50717 1.79926 1.53424 1.90492 1.77811 1.63321 2.37499 1.81076 1.82442 2.83331 1.62096 1.84903 2.26059 1.63833 2.13224 1.85705 2.78424 1.82941 1.60823 1.80165 1.82894 1.66968 1.80213 3.12683 3.09314 2.95709 2.96081 2.84069 3.02183 2.82964 2.97437 2.92803 3.05270 2.99395 3.11076 3.06221 2.99735 3.06831 2.90848 2.99989 3.04696 3.29540 2.96149 3.16345 3.08662 3.22113 3.24935 3.13190 2.98946 3.04675 3.27904 2.99139 3.20095 3.13743 3.21912 -2.88088 1.58983 -0.11366 -1.92614 1.58124 -0.23123 3.04895 1.08999 0.87882 -1.08014 -1.03036 -2.98932 2.64225 0.77239 -1.76295 -0.11291 -1.98277 1.76507 -1.64367 2.76965 0.23431 -2.02411 -0.10824 2.47985 0.18359 2.09945 -1.59564 1.99250 -2.37482 0.21327 0.13285 -1.91280 1.86227 -1.52159 2.71595 0.20783 1.21492 -1.01152 -0.70238 -2.92882 -1.44813 3.00090 0.47465 -1.35950 -0.33302 1.64392 1.39617 -2.91007 1.95559 -1.37756 0.15075 0.14101 3.09105 -1.66382 -0.50297 -3.11811 1.33173 -2.06237 1.60567 -0.22767 -1.03721 0.77690 0.88778 -0.76773 -3.00263 0.98700 -0.71985 -0.90180 -2.60865 1.17840 -2.75711 -0.50215 3.08973 -0.84578 1.40918 1.70126 -2.24529 0.11991 -0.15545 2.18118 -1.73680 -1.74934 0.10001 2.05027 0.08143 1.93079 -2.40215 -0.97739 0.74550 2.83590 -1.97827 -0.17419 1.54203 -2.93708 -0.27365 1.53043 0.51911 -3.05222 -1.14230 -0.86403 3.07087 0.82742 1.03866 -0.60379 -2.78862 -0.52770 1.29555 -2.16772 -0.34448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.000620 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.098020e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 4 5 6 6 7 8 10 10 11 12 14 14 14 17 17 18 20 20 20 22 23 23 23 26 26 26 26 28 29 29 32 32 35 35 36 38 38 15 31 40 42 10 29 6 12 5 8 42 23 7 9 17 32 11 27 12 13 15 16 39 18 19 29 21 22 24 32 24 25 30 27 28 33 40 35 30 31 33 34 36 37 38 39 41 1.786 1.9053 0.9869 0.9853 0.9818 1.8228 1.78 0.9864 0.9771 0.9777 1.8117 1.872 0.9817 0.973 1.8255 1.8565 0.9792 1.8715 1.8482 0.9651 0.984 0.9651 1.821 0.9808 0.965 1.804 0.9724 0.9784 1.7729 1.8618 0.9869 0.9648 1.808 0.98 0.985 1.7901 1.7624 1.7913 0.9801 0.9774 0.9809 0.9649 0.982 0.9771 1.8351 0.9815 0.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 31 31 40 5 5 8 3 3 7 4 2 2 11 3 3 11 15 15 16 7 7 18 21 21 22 5 5 5 24 24 25 27 27 27 28 28 33 2 2 2 18 18 30 23 8 8 8 22 22 33 26 28 28 36 36 36 39 1 1 1 1 1 1 4 4 4 6 6 6 8 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 32 32 32 32 32 32 33 35 35 35 38 38 38 31 40 42 40 42 42 8 42 42 7 9 9 32 11 27 27 11 13 13 16 39 39 18 19 19 22 24 24 24 25 30 25 30 30 28 33 40 33 40 40 18 30 31 30 31 31 29 22 33 34 33 34 34 32 36 37 37 39 41 41 151.6744 100.4806 109.7398 97.5915 86.6031 103.8868 103.6309 102.5784 93.8419 102.5489 108.4011 104.3825 165.9821 104.1782 100.2043 88.0664 98.699 105.895 122.013 105.0864 97.1692 110.3676 90.6521 112.0142 105.3072 104.4522 103.5751 100.1609 98.5307 127.6706 90.4079 106.6821 99.1732 128.1525 105.5905 107.676 95.5926 143.6492 103.0977 87.9032 109.1338 101.8854 93.5834 136.0749 103.7541 104.5275 162.338 92.8827 105.9386 129.5187 93.8662 122.1686 106.4023 159.5255 104.8132 92.1356 103.226 104.794 95.6681 103.2523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 6 4 6 10 1 17 20 20 10 26 1 35 14 1 1 10 6 4 6 10 1 17 20 20 10 26 1 35 14 1 2 3 5 7 11 15 18 22 24 27 28 31 36 39 40 42 2 3 5 7 11 15 18 22 24 27 28 31 36 39 40 29 12 23 17 12 14 29 32 23 26 35 29 38 38 26 4 29 12 23 17 12 14 29 32 23 26 35 29 38 38 26 3 2 3 1 1 6 3 3 1 4 6 3 1 2 2 21 3 2 3 1 1 6 3 3 1 4 6 3 1 2 2 -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 -2 179.159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2244 169.4325 169.6385 162.753 173.1591 162.1311 170.4224 167.7637 174.902 171.5477 178.2319 175.4498 171.7339 175.8061 166.6384 171.8804 174.5825 188.8126 169.682 181.2504 176.8602 184.5547 186.1787 179.4562 171.2735 174.5686 187.8662 171.3877 183.4017 179.7672 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 15 15 31 31 40 40 31 31 40 40 42 42 15 15 15 31 31 31 42 42 42 15 15 15 40 40 40 42 42 42 8 8 8 42 42 42 7 7 9 9 3 3 9 9 2 2 27 27 2 2 2 11 11 11 11 11 11 27 27 27 5 42 4 4 4 15 15 16 16 7 7 7 19 19 19 21 21 21 22 22 22 21 21 21 24 24 24 5 24 25 27 27 33 33 40 40 27 28 40 2 18 31 8 22 34 28 28 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 8 8 8 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 4 4 4 4 4 4 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 12 12 12 12 17 17 17 17 12 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 8 8 32 32 32 38 38 38 38 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 30 30 30 35 35 35 35 35 35 33 33 33 30 30 30 33 33 33 38 38 38 5 8 5 8 5 8 16 39 16 39 16 39 27 28 33 27 28 33 27 28 33 2 18 30 2 18 30 2 18 30 24 25 30 24 25 30 11 13 11 13 18 19 18 19 3 13 3 13 28 33 40 28 33 40 18 30 31 18 30 31 32 32 22 33 34 36 41 36 41 2 30 31 2 30 31 5 25 30 5 25 30 8 33 34 8 33 34 29 29 29 36 37 36 37 36 37 32 32 32 23 23 23 26 26 26 39 41 39 -165.0643 91.0894 -6.5079 -110.3542 90.5898 -13.2565 174.6788 62.4472 50.3554 -61.8763 -59.0381 -171.2697 151.377 44.2417 -101.0228 -6.4693 -113.6045 101.1309 -94.1751 158.6897 13.4251 -115.9387 -6.1746 142.1088 10.5255 120.2896 -91.4269 114.1697 -136.0662 12.2173 7.6062 -109.6028 106.6953 -87.1856 155.6053 11.9035 69.6033 -57.9742 -40.2479 -167.8255 -82.9717 171.938 27.1975 -77.8929 -19.0773 94.2018 79.9902 -166.7307 112.0513 -78.9326 8.6324 8.0848 177.101 -95.334 -28.8261 -178.6565 76.3025 -118.1709 91.9987 -13.0423 -59.3995 44.5388 50.8384 -44.0141 -172.0579 56.5436 -41.2537 -51.6704 -149.4677 67.5289 -157.9668 -28.7679 177.0372 -48.4585 80.7403 97.4761 -128.6373 6.8797 -8.9065 124.9801 -99.5029 -100.2272 5.73 117.4716 4.6704 110.6276 -137.6308 -56.0223 42.6865 162.4642 -113.3636 -10.0004 88.3599 -168.2768 -15.6822 87.681 29.7438 -174.8997 -65.4591 -49.4927 175.9713 47.4294 59.5248 -34.5881 -159.7689 -30.2335 74.2293 -124.1883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0458114316 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8954,-.0388,-1.2819;-.2143,.1074,2.0421;1.5876,2.464,.9706;-2.3746,-2.372,-1.2728;-2.7408,-2.2475,-.3789;.4126,3.2097,-.0129;-.4088,3.2821,.5245;-1.5839,-2.9141,-1.1166;.2191,2.5202,-.6579;.6775,-.1824,2.3208;1.2457,.5991,2.1742;2.2547,1.9517,1.4891;2.688,2.5902,2.0638;.1404,.8023,-3.6472;-.2919,.5014,-2.817;.4891,-.0037,-4.0402;-1.8702,3.2842,1.4923;-1.9861,2.3118,1.5002;-2.5486,3.6009,.8873;-.7542,-3.1927,2.2225;-.1953,-2.4562,2.494;-.4208,-3.4257,1.3321;-3.0008,-1.8919,1.4611;-2.2252,-2.3965,1.8045;-3.7566,-2.1778,1.9832;1.3104,-1.1606,-.1846;1.117,-.9016,.7437;2.0998,-.6223,-.4412;-1.805,.5672,1.2898;-2.3635,-.2208,1.4549;-1.5163,.4635,.3598;.093,-3.5686,-.3925;.6611,-2.7692,-.4127;.6572,-4.3033,-.6524;3.3434,.5257,-.7012;3.0086,1.0625,-1.4534;3.134,1.0657,.082;2.3603,2.0751,-2.7379;1.5533,1.6232,-3.0751;-.0585,-.4202,-.9227;2.0252,2.8375,-2.2577;-1.482,-.8216,-1.3849; 0.000000 3.396263 0.000000 4.183707 3.154198 0.000000 2.762594 4.669347 6.642224 0.000000 3.016565 4.217845 6.538768 0.973985 0.000000 3.724776 3.773615 1.704104 6.364804 6.313406 0.000000 3.811605 3.524102 2.203162 6.250036 6.068846 0.984243 0.000000 2.961153 4.580664 6.583212 0.971357 1.525466 6.534849 6.516600 0.000000 2.860119 3.646820 2.127842 5.571292 5.618772 0.963707 1.540352 5.743929 0.000000 3.933745 0.978265 3.107286 5.198407 4.820572 4.125857 4.050836 4.938768 4.048050 0.000000 4.115381 1.546248 2.245820 5.815155 5.523964 3.506105 3.557693 5.583770 3.572847 0.977303 0.000000 4.643634 3.131011 0.988050 6.910301 6.788058 2.689180 3.129583 6.723056 3.012612 2.780968 1.821271 0.000000 5.562915 3.819447 1.556196 7.834916 7.670876 3.142244 3.526745 7.659023 3.675226 3.434482 2.461082 0.962169 0.000000 2.715656 5.742587 5.116637 4.694593 5.318349 4.367839 4.884103 4.815430 3.448761 6.072525 5.928955 5.672099 6.504031 0.000000 1.735615 4.875639 4.661495 3.870273 4.415718 3.961491 4.348665 4.028189 2.999710 5.272945 5.223571 5.208620 6.088008 0.983205 0.000000 3.086398 6.123848 5.692437 4.633402 5.373319 5.152704 5.695497 4.616825 4.228834 6.366292 6.289265 6.124789 6.987236 0.962046 1.536665 0.000000 4.437248 3.624366 3.591853 6.316049 5.904181 2.735361 1.752780 6.731032 3.093865 4.381136 4.169334 4.334737 4.645953 6.051212 5.366976 6.854532 0.000000 3.802102 2.879636 3.616017 5.456989 4.988837 2.974828 2.093174 5.858304 3.092568 3.740236 3.719182 4.256079 4.716169 5.770397 4.978584 6.494977 0.979286 0.000000 4.548222 4.357375 4.290436 6.353852 5.987003 3.119614 2.193623 6.884111 3.348974 5.174541 5.006344 5.114030 5.461421 5.968666 5.331125 6.819131 0.962584 1.534194 0.000000 4.716807 3.348887 6.249060 3.939069 3.406929 6.881092 6.702647 3.451887 6.471606 3.334895 4.287206 6.004721 6.731764 7.156408 6.265538 7.137038 6.612799 5.686775 7.152327 0.000000 4.537810 2.603245 5.450590 4.352582 3.844024 6.225493 6.070627 3.895385 5.905170 2.441741 3.393224 5.142216 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5.399229 6.757683 5.853500 6.875520 5.827675 5.001932 6.538696 0.972419 0.000000 4.202915 3.417209 5.782343 3.370434 3.096806 6.158258 6.385673 2.694554 5.468012 3.300963 4.154827 5.717753 6.562238 6.516874 5.640086 6.458860 6.763823 5.884671 7.357562 0.978438 1.542028 0.000000 4.138048 3.418647 6.131664 2.830626 1.871973 5.904976 5.704836 3.101246 5.215990 4.048883 4.901974 6.414862 7.117990 6.803016 5.828076 7.070562 5.368133 4.387938 5.672002 2.745264 3.085038 3.030190 0.000000 4.230807 3.092549 5.941978 3.070891 2.241937 5.981619 5.881893 3.026580 5.315313 3.513752 4.442494 6.085045 6.813187 6.913408 5.939686 7.102545 5.705521 4.735904 6.148225 1.772860 2.213126 2.170807 0.986873 0.000000 5.074460 4.179229 6.975934 3.546967 2.577310 6.759458 6.480732 3.847406 6.105505 4.786132 5.663949 7.234584 7.889173 7.710981 6.742264 7.978194 5.937375 4.969923 6.179823 3.265928 3.720745 3.659077 0.964785 1.565683 0.000000 2.747640 3.120304 3.582530 4.084681 4.307398 4.054788 4.685357 3.532614 3.480615 2.842033 2.963180 3.581020 4.538594 4.281151 3.596592 4.255234 5.838257 5.266482 6.510609 3.587216 3.071369 3.110507 4.873563 4.372572 5.794386 0.000000 2.982275 2.262225 3.189808 4.261492 4.261242 3.899222 4.378601 3.788474 3.428564 1.871545 2.082728 3.083249 4.009889 4.927578 4.162086 5.038758 5.322376 4.720235 6.069920 3.058122 2.353773 2.841129 4.442692 3.885926 5.330987 0.980018 0.000000 3.129979 3.597166 3.209519 4.907478 5.181941 3.827972 4.589286 4.408664 3.419124 3.243756 3.059664 3.156166 4.084023 4.120431 3.602946 4.107631 5.953896 5.526488 6.650897 4.487225 3.875688 4.062934 5.756960 5.288510 6.688019 0.984994 1.565095 0.000000 2.876378 1.822799 3.723148 3.766305 3.249847 3.358824 3.004757 4.101792 2.900311 2.798250 3.195664 4.215565 4.807204 5.478355 4.548759 6.036214 2.751973 1.803992 3.250113 3.861546 3.421192 4.133857 2.757951 3.002843 3.497950 4.057394 3.499992 4.586991 0.000000 3.242057 2.240304 4.614068 3.320203 2.611778 4.286559 3.965093 3.691460 3.728871 3.144320 3.766156 5.025455 5.650721 5.948512 4.982337 6.417316 3.579807 2.600331 3.960219 3.393335 3.182527 3.710865 1.808014 2.193566 2.520890 4.346699 3.807303 5.032504 0.980058 0.000000 1.905253 2.121486 3.499570 3.203563 2.923346 2.896692 2.777577 3.534448 2.218137 2.979684 3.291109 4.093379 4.801111 4.519253 3.579131 5.063383 3.065981 2.246830 3.497492 3.971689 3.556221 4.010319 3.030650 3.247831 3.894849 3.474773 3.123081 3.981469 0.977441 1.548063 0.000000 3.704970 4.418295 6.060358 2.815004 3.118324 6.164574 6.601824 1.856474 5.345012 4.355135 4.982544 6.128185 7.069611 5.410749 4.666869 5.132586 7.350571 6.537029 7.853317 2.827635 3.141699 1.861843 4.034516 3.488189 4.770832 2.730687 3.077827 3.622729 4.859799 4.575009 4.359833 0.000000 3.233386 3.980118 5.248849 3.174296 3.506067 5.452442 5.977054 2.325656 4.687414 3.829861 4.314594 5.292140 6.244005 4.840582 4.121675 4.592144 6.897105 6.158795 7.457666 3.019884 3.022230 2.162134 4.362615 3.810553 5.197211 1.790147 2.287015 2.648612 4.603535 4.516774 4.033984 0.980863 0.000000 4.517844 5.296450 6.802609 3.556560 3.939699 6.968633 7.466909 2.580187 6.160494 5.133911 5.725293 6.808869 7.750830 5.890591 5.252553 5.469447 8.287398 7.488328 8.796301 3.483385 3.858160 2.512079 4.886473 4.306568 5.552231 3.305131 3.760481 4.083648 5.821361 5.531376 5.309242 0.964924 1.558106 0.000000 4.248029 4.673159 2.963701 6.491562 6.788116 3.793048 4.675663 6.091443 3.777583 4.281597 3.698336 2.821490 3.510727 4.417506 4.216987 4.495603 6.277575 6.120534 6.988053 6.129515 5.400552 5.802940 7.315899 6.904007 8.250150 2.766580 3.094540 1.791250 5.660735 6.309593 5.086679 5.388212 4.408639 5.772263 0.000000 3.960353 4.942776 2.934442 6.419759 6.782313 3.328505 4.281285 6.134346 3.333389 4.733274 4.145875 3.094171 3.742004 3.684849 3.617253 3.859862 6.011357 5.933050 6.627184 6.601462 5.901414 6.243599 7.451408 7.160352 8.403636 3.155047 3.562107 2.252193 5.635578 6.340986 4.972167 5.692794 4.736695 6.123380 0.982009 0.000000 4.304173 4.116908 2.180814 6.610000 6.773211 3.371162 4.150293 6.271344 3.521720 3.700898 2.973416 1.881102 2.544797 4.882793 4.563976 5.111358 5.644620 5.534224 6.422304 5.922640 5.097424 5.750447 7.066636 6.658311 7.972963 2.915997 2.926219 2.072150 5.213789 5.925887 4.774834 5.641905 4.683877 6.131711 0.977129 1.535644 0.000000 3.913458 5.653734 3.415721 6.586173 7.013811 2.878477 3.812176 6.545719 2.966378 5.740577 5.176375 4.000371 4.500150 2.794765 3.030703 3.285078 5.634584 5.729177 6.024353 7.614715 6.966901 7.254903 7.850473 7.785364 8.794530 4.341172 4.748530 3.660277 5.795746 6.573101 5.048261 6.591194 5.732394 7.106834 2.808178 1.835056 3.089254 0.000000 3.374299 5.671150 3.888589 5.921240 6.440047 3.072734 3.979273 5.915661 2.862721 5.842647 5.425728 4.536595 5.154910 1.820971 2.175192 2.338928 5.746067 5.729614 6.051468 7.388208 6.842052 6.944555 7.466368 7.455152 8.410872 4.166651 4.693330 3.635917 5.625204 6.314035 4.778298 6.107243 5.318984 6.609572 3.215307 2.291444 3.618210 0.981548 0.000000 0.986910 3.055924 3.482058 3.035260 3.351992 3.132673 3.683835 2.877825 2.276054 3.328466 3.479097 3.934745 4.859071 3.085285 2.192000 3.316122 4.823965 4.237483 5.307959 4.071989 3.677096 3.633531 4.247300 4.107175 5.211117 1.762430 2.098390 2.205258 3.121378 3.473523 2.258493 3.116324 2.465749 3.896577 3.537836 3.434011 3.635405 3.834981 3.408383 0.000000 3.600661 5.038668 2.697036 6.367968 6.679023 1.966467 2.871838 6.412876 2.239354 5.216302 4.624618 3.428772 3.880534 3.081818 3.077310 3.749320 4.693169 4.846494 5.098676 7.279259 6.588415 7.027788 7.347071 7.331095 8.267616 4.281071 4.505148 3.698377 5.090994 5.932421 4.422655 6.583669 5.748835 7.206734 3.009087 2.160003 2.991564 0.972464 1.531910 3.619221 0.000000 0.985283 3.672234 4.639685 1.811736 2.237876 3.845569 4.137042 2.115557 2.880111 4.225587 4.579335 5.220936 6.086741 3.269111 2.312807 3.545062 4.901398 4.203446 5.148681 4.286186 4.170014 3.843532 3.553580 3.729512 4.455763 3.133978 3.366822 3.726238 2.981394 3.043648 2.092441 3.274522 3.061407 4.102984 5.057176 4.839442 5.148412 4.836031 4.214784 1.552909 4.568395 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0855,-.6,-1.3324;-.8419,1.5573,1.0934;2.1651,1.3635,1.1176;-2.5446,-1.2495,-1.9462;-3.0023,-.4281,-1.6807;2.2445,1.2791,-.6586;1.9422,2.1733,-.9284;-2.5905,-1.808,-1.145;1.5417,.6823,-.9694;-.7268,1.2075,2.0035;.2223,1.3506,2.1972;2.0676,1.3205,2.0982;2.6105,2.037,2.4495;2.091,-2.2024,-2.3589;1.3251,-1.6715,-2.0429;1.8697,-3.1163,-2.142;1.0048,3.7075,-1.2444;.1576,3.2265,-1.1309;1.0306,3.962,-2.1749;-3.3313,-.0776,1.6775;-2.4758,.2956,1.9504;-3.1156,-.9792,1.3645;-3.6557,1.0827,-.7892;-3.6587,.721,.1289;-4.5057,1.521,-.917;-.0427,-1.4534,1.2762;-.3149,-.578,1.6228;.9024,-1.5577,1.5333;-1.0442,1.9616,-.6725;-2.0052,1.8206,-.803;-.6311,1.1285,-.9736;-2.4518,-2.5229,.5627;-1.5293,-2.3555,.8506;-2.6803,-3.4052,.8794;2.6386,-1.439,1.9575;3.1068,-1.4156,1.0947;2.5543,-.4941,2.1918;3.886,-1.0822,-.533;3.3194,-1.5514,-1.1829;.0553,-.9478,-.4093;3.5829,-.1604,-.5975;-.8003,-.8266,-1.6996; 0.3801146 0.2639152 0.2386215 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 485 485 485 488 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.32D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 -1.38508058e+00 6.11982239e-01 -2.41973176e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.000922028 0.002194528 -0.000441660 -0.002752391 0.000808317 -0.000138455 -0.000631071 0.001029253 -0.000478863 -0.001683365 0.000327942 -0.002201325 -0.001704964 0.000812543 0.002920010 0.001533257 0.001187482 -0.000772363 -0.001165216 0.000203320 0.000984699 0.003514003 -0.002278319 0.000525097 -0.000176652 -0.001683432 -0.002920756 0.000452112 -0.003292806 0.001748186 0.001533099 0.001700638 -0.000459994 0.001342009 -0.002746976 -0.000085603 0.001457872 0.001639830 0.001728003 -0.000051106 0.002842776 -0.002040648 -0.001814989 -0.001046786 0.003111739 0.000869852 -0.002792913 -0.002413265 0.000989255 0.001768009 0.001341887 0.000027732 -0.003527782 0.000304393 -0.002344053 0.002003882 -0.001160000 -0.001352329 -0.001254244 0.001156303 0.002488068 0.003373052 0.001694365 0.000676894 -0.001213043 -0.002759933 -0.000214264 0.001310501 -0.002274605 0.000681539 -0.001151300 0.000751571 -0.002648560 -0.000671662 0.001272219 0.000435958 -0.001482960 -0.000623176 0.000388365 0.000068758 0.001474141 -0.000389568 -0.000474222 0.000258719 0.000094707 0.001540403 0.002037504 -0.000698636 -0.000882985 0.000087162 0.000632502 -0.000393165 -0.002559952 -0.003808269 -0.000053257 0.000058955 0.001720623 0.002161893 -0.000403510 0.001300523 -0.002416682 -0.000737785 0.002341163 -0.001063063 -0.001056678 0.000336281 0.000599808 -0.001412823 -0.000889167 0.001332258 0.003118587 0.002842637 -0.001228129 -0.001111100 -0.001607612 -0.000674806 -0.001017258 0.000680651 -0.000427556 0.000292549 -0.001187461 0.004012095 0.002322291 -0.000297402 -0.000161199 -0.000118626 0.004012095 0.001650933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74290870184 -1070.74290902067 -0.000000318829 -1070.74290901871 0.000000001961 -1070.74290902539 -0.000000006675 -1070.74290902535 0.000000000033 -1070.74290903 5 1.067069147812e+03 -5.140979678593e+03 1.697112766024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58416.900S Tue Nov 5 10:34:39 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.929021 0.395797 0.418075 -0.710222 0.363625 -0.718326 0.434073 0.356559 0.309041 -0.809248 0.413482 -0.770631 0.345520 -0.740871 0.434791 0.307627 -0.740169 0.407819 0.319384 -0.683431 0.322147 0.382329 -0.776960 0.412514 0.357520 -0.905776 0.398276 0.467842 -0.803696 0.421510 0.386401 -0.750963 0.396979 0.360650 -0.797649 0.435967 0.368690 -0.744978 0.434064 0.480734 0.307965 0.442563 -0.00000 -19.13180 -19.12956 -19.12886 -19.12501 -19.12444 -19.12333 -19.12328 -19.12247 -19.12148 -19.12126 -19.11715 -19.11584 -19.11532 -19.11369 -1.03262 -1.02503 -1.02234 -1.01933 -1.01630 -1.01451 -1.01031 -1.00811 -1.00625 -1.00347 -1.00049 -0.99903 -0.99200 -0.98912 -0.54938 -0.54665 -0.54292 -0.54188 -0.53680 -0.53523 -0.53202 -0.52867 -0.52619 -0.52420 -0.52206 -0.51978 -0.51646 -0.51304 -0.44363 -0.43429 -0.42651 -0.42025 -0.41588 -0.40946 -0.40457 -0.40350 -0.40048 -0.39704 -0.38951 -0.38392 -0.38120 -0.36968 -0.33235 -0.33074 -0.32778 -0.32561 -0.32558 -0.32397 -0.32339 -0.32222 -0.32187 -0.32063 -0.31756 -0.31624 -0.31578 -0.31227 -0.00102 0.02815 0.03521 0.04227 0.05699 0.06964 0.07255 0.07865 0.08596 0.09826 0.10077 0.10736 0.11267 0.11917 0.12205 0.13234 0.13522 0.13729 0.14077 0.14401 0.15385 0.15713 0.16101 0.16353 0.16722 0.17294 0.17821 0.17917 0.18705 0.18821 0.19319 0.19595 0.20462 0.20535 0.20767 0.21030 0.21707 0.22050 0.22810 0.23169 0.23372 0.23985 0.24140 0.24846 0.24873 0.25214 0.25485 0.25667 0.26177 0.26310 0.26482 0.26861 0.26977 0.27648 0.27940 0.28032 0.28313 0.28631 0.28714 0.28986 0.29487 0.30061 0.30320 0.30867 0.31205 0.33934 0.34938 0.36606 0.36667 0.37693 0.39348 0.42512 0.43596 0.44188 0.45651 0.46711 0.47325 0.48486 0.48650 0.49144 0.50529 0.51028 0.51714 0.52654 0.52894 0.53869 0.54341 0.54815 0.55364 0.56360 0.56794 0.57544 0.58154 0.58839 0.59343 0.60241 0.60800 0.61065 0.62454 0.62829 0.63856 0.65315 0.65514 0.66976 0.67022 0.68472 0.68562 0.69320 0.70318 0.70779 0.72435 0.76064 0.93621 0.95431 0.95872 0.96604 0.96937 0.97217 0.97509 0.98476 0.98840 1.00103 1.00187 1.01451 1.02020 1.02205 1.02999 1.03454 1.03648 1.04198 1.04817 1.05652 1.05894 1.06140 1.06903 1.07223 1.08018 1.08922 1.09534 1.10182 1.10848 1.10939 1.11440 1.12457 1.13133 1.13518 1.14305 1.15656 1.16382 1.16653 1.18147 1.19905 1.20885 1.23057 1.23928 1.26125 1.26856 1.27211 1.28714 1.29377 1.29864 1.30553 1.30855 1.31527 1.31791 1.33640 1.34366 1.35069 1.36211 1.37229 1.37709 1.38077 1.38974 1.39900 1.40644 1.41223 1.41865 1.43312 1.43608 1.44962 1.45529 1.46057 1.47208 1.47663 1.49077 1.49500 1.50546 1.51166 1.52332 1.53667 1.54811 1.54950 1.56420 1.56970 1.57629 1.58667 1.59900 1.59970 1.61797 1.62365 1.63131 1.64578 1.64862 1.65075 1.67355 1.67614 1.69157 1.70571 1.71418 1.73003 1.73692 1.74619 1.76201 1.76922 1.77508 1.78182 1.78514 1.79689 1.81231 1.82266 1.84394 1.85472 1.86396 1.88669 2.02751 2.04377 2.04594 2.04892 2.06280 2.16550 2.18753 2.20453 2.22376 2.23666 2.26886 2.28006 2.29557 2.30545 2.31602 2.32741 2.35411 2.36173 2.36264 2.37279 2.39486 2.40502 2.41701 2.42020 2.43698 2.45491 2.50437 2.52861 2.53841 2.55127 2.55512 2.58838 2.59203 2.65923 2.67260 2.68187 2.68394 2.69711 2.69967 2.71343 2.73305 2.74195 2.75800 2.76625 2.77454 2.78900 2.79572 2.80438 2.81485 2.82617 2.83960 2.84132 2.88312 2.89563 2.91240 2.93389 3.06773 3.07587 3.07708 3.08281 3.08622 3.09370 3.09419 3.10415 3.10932 3.11354 3.12125 3.12479 3.13069 3.13884 3.14496 3.14895 3.15333 3.16057 3.16751 3.17150 3.17524 3.17986 3.18198 3.18885 3.19403 3.20594 3.21149 3.24782 3.30551 3.31329 3.32210 3.32760 3.32998 3.33489 3.34528 3.34783 3.36153 3.36319 3.37114 3.37801 3.38668 3.41236 3.69047 3.69227 3.70765 3.71709 3.71823 3.72163 3.73503 3.73737 3.74614 3.75260 3.76828 3.79048 3.81516 3.83692 3.90197 3.91009 3.91656 3.92378 3.93074 3.93346 3.93589 3.94174 3.95160 3.98095 3.99237 4.00498 4.01304 4.04901 5.00872 5.01376 5.01919 5.03125 5.03473 5.03740 5.04817 5.04996 5.06416 5.07992 5.09950 5.11356 5.14214 5.21310 5.35527 5.37514 5.38117 5.41225 5.42349 5.43874 5.45059 5.45423 5.48397 5.49621 5.49714 5.53011 5.53622 5.57588 5.64903 5.65116 5.66491 5.67269 5.68320 5.70054 5.71092 5.72258 5.73543 5.74615 5.76767 5.77407 5.78744 5.81120 49.86846 49.88952 49.90824 49.91781 49.92352 49.92492 49.92950 49.93882 49.94548 49.95320 49.96557 49.96948 49.98176 49.99906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.909769 0.384082 0.402791 -0.747013 0.380269 -0.768458 0.432369 0.371608 0.346981 -0.792016 0.403522 -0.739121 0.346373 -0.731671 0.418596 0.311252 -0.727897 0.392578 0.322895 -0.712342 0.358153 0.370807 -0.770963 0.391782 0.370335 -0.858227 0.368894 0.447688 -0.771522 0.427802 0.351295 -0.737925 0.384656 0.367550 -0.750644 0.387109 0.347310 -0.721298 0.396503 0.483458 0.328092 0.444117 -0.00000 -2.23479724e+00 7.26515320e-01 -3.60894327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6803 1.8466 -0.9173 6.0429 -115.7375 -84.5651 -113.5981 13.1369 7.0350 -8.0435 -11.1040 20.0685 -8.9645 13.1369 7.0350 -8.0435 -161.4844 -77.9377 2.5303 -36.9320 80.9612 -0.1559 17.2285 63.5862 -20.8790 48.0923 -3458.0738 -1652.7993 -1545.3178 97.5996 223.4881 85.4869 -69.2101 44.8167 -102.3969 -734.2314 -939.4106 -455.0496 -39.2634 -61.8070 112.1216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.742909 6.737E-9 9.211E-6 -0.5118752,9.6063369,-9.0944617,-6.27347,-1.4097381,14.0405958 C01 [X(H28O14)] -1.7882562 -1.13183 1.0832767 0.000001345 0.000009589 0.000019711 0.000005191 -0.000015493 0.000007450 -0.000007455 -0.000007905 0.000007156 0.000014146 0.000010819 -0.000032531 -0.000003609 -0.000005692 0.000011665 -0.000006610 0.000009466 -0.000005506 -0.000000488 -0.000002475 0.000004788 -0.000014685 0.000000780 0.000020611 0.000004024 -0.000001494 0.000007373 -0.000007842 0.000002726 -0.000006164 0.000001312 0.000001628 -0.000001905 0.000002982 -0.000001589 0.000003261 -0.000003507 -0.000000904 0.000007906 0.000008753 0.000011952 0.000000847 -0.000004096 -0.000001040 -0.000007358 -0.000001904 0.000001125 -0.000001520 -0.000001526 0.000002773 0.000005782 -0.000007782 -0.000009956 -0.000003542 -0.000006810 -0.000002688 0.000005310 -0.000006177 -0.000005666 -0.000005348 0.000003852 -0.000000120 -0.000001101 0.000003114 -0.000003447 -0.000001225 -0.000002575 0.000021931 -0.000032576 0.000010496 -0.000012911 0.000006307 0.000000788 -0.000012759 0.000001378 0.000009548 -0.000007603 0.000002100 -0.000006524 0.000004302 -0.000004298 -0.000004987 -0.000001382 -0.000004736 -0.000007118 0.000005232 -0.000026531 0.000005110 -0.000021080 0.000030222 -0.000002366 0.000011321 0.000008801 0.000006332 -0.000001640 -0.000020996 0.000014145 0.000010982 0.000001753 0.000003428 0.000000034 -0.000003945 0.000002479 0.000004590 0.000004244 -0.000004865 0.000008395 -0.000001128 0.000002605 -0.000000029 0.000000594 -0.000011859 0.000001915 0.000007763 0.000001708 0.000006996 0.000001314 0.000006134 -0.000004117 -0.000001441 0.000009605 0.000004769 0.000002540 -0.000004313 -0.000011336 -0.000007025 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.711,.0232,-1.2782;-.2593,.0691,2.0673;1.508,2.1895,.8587;-2.3821,-2.1923,-1.1569;-2.7541,-2.0916,-.2591;.2738,2.6321,-.3451;-.4343,3.025,.2099;-1.6039,-2.7682,-1.0206;-.12,1.8145,-.6961;.6096,-.2842,2.3573;1.2269,.4656,2.2333;2.1936,1.8497,1.4811;2.4825,2.6119,1.9979;.2593,.7826,-3.7531;-.1365,.4612,-2.9115;.6441,-.0007,-4.165;-1.7741,3.3504,1.4064;-1.9793,2.3925,1.4542;-2.5432,3.7551,.987;-.5928,-2.944,2.213;-.0569,-2.1412,2.3311;-.3603,-3.2634,1.3179;-3.0357,-1.8645,1.5776;-2.2221,-2.3154,1.9073;-3.7705,-2.1972,2.107;1.4674,-1.2395,-.1782;1.2382,-.9867,.7405;2.2235,-.661,-.4311;-1.829,.6008,1.3084;-2.4071,-.1722,1.4779;-1.5037,.4683,.3962;.0057,-3.525,-.4887;.6686,-2.803,-.5272;.4481,-4.3186,-.8136;3.4588,.6053,-.7124;3.0741,1.181,-1.4088;3.2249,1.0688,.1154;2.1803,2.3681,-2.4855;1.5637,1.8142,-3.0114;.0858,-.4406,-.926;1.6127,2.7271,-1.7822;-1.3892,-.6885,-1.3436; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2O CONF51 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.711,.0232,-1.2782;-.2593,.0691,2.0673;1.508,2.1895,.8587;-2.3821,-2.1923,-1.1569;-2.7541,-2.0916,-.2591;.2738,2.6321,-.3451;-.4343,3.025,.2099;-1.6039,-2.7682,-1.0206;-.12,1.8145,-.6961;.6096,-.2842,2.3573;1.2269,.4656,2.2333;2.1936,1.8497,1.4811;2.4825,2.6119,1.9979;.2593,.7826,-3.7531;-.1365,.4612,-2.9115;.6441,-.0007,-4.165;-1.7741,3.3504,1.4064;-1.9793,2.3925,1.4542;-2.5432,3.7551,.987;-.5928,-2.944,2.213;-.0569,-2.1412,2.3311;-.3603,-3.2634,1.3179;-3.0357,-1.8645,1.5776;-2.2221,-2.3154,1.9073;-3.7705,-2.1972,2.107;1.4674,-1.2395,-.1782;1.2382,-.9867,.7405;2.2235,-.661,-.4311;-1.829,.6008,1.3084;-2.4071,-.1722,1.4779;-1.5037,.4683,.3962;.0057,-3.525,-.4887;.6686,-2.803,-.5272;.4481,-4.3186,-.8136;3.4588,.6053,-.7124;3.0741,1.181,-1.4088;3.2249,1.0688,.1154;2.1803,2.3681,-2.4855;1.5637,1.8142,-3.0114;.0858,-.4406,-.926;1.6127,2.7271,-1.7822;-1.3892,-.6885,-1.3436; Optimization 14H2O CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF51/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 4 5 6 6 7 8 10 10 11 12 14 14 14 17 17 18 20 20 20 22 23 23 23 26 26 26 26 28 29 29 32 32 35 35 36 38 38 15 31 40 42 10 29 6 12 5 8 42 23 7 9 17 32 11 27 12 13 15 16 39 18 19 29 21 22 24 32 24 25 30 27 28 33 40 35 30 31 33 34 36 37 38 39 41 1.786 1.9053 0.9869 0.9853 0.9818 1.8228 1.78 0.9864 0.9771 0.9777 1.8117 1.872 0.9817 0.973 1.8255 1.8565 0.9792 1.8715 1.8482 0.9651 0.984 0.9651 1.821 0.9808 0.965 1.804 0.9724 0.9784 1.7729 1.8618 0.9869 0.9648 1.808 0.98 0.985 1.7901 1.7624 1.7913 0.9801 0.9774 0.9809 0.9649 0.982 0.9771 1.8351 0.9815 0.9725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 31 31 40 5 5 8 3 3 7 4 2 2 11 3 3 11 15 15 16 7 7 18 21 21 22 5 5 5 24 24 25 27 27 27 28 28 33 2 2 2 18 18 30 23 8 8 8 22 22 33 26 28 28 36 36 36 39 1 1 1 1 1 1 4 4 4 6 6 6 8 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 30 32 32 32 32 32 32 33 35 35 35 38 38 38 31 40 42 40 42 42 8 42 42 7 9 9 32 11 27 27 11 13 13 16 39 39 18 19 19 22 24 24 24 25 30 25 30 30 28 33 40 33 40 40 18 30 31 30 31 31 29 22 33 34 33 34 34 32 36 37 37 39 41 41 151.6744 100.4806 109.7398 97.5915 86.6031 103.8868 103.6309 102.5784 93.8419 102.5489 108.4011 104.3825 165.9821 104.1782 100.2043 88.0664 98.699 105.895 122.013 105.0864 97.1692 110.3676 90.6521 112.0142 105.3072 104.4522 103.5751 100.1609 98.5307 127.6706 90.4079 106.6821 99.1732 128.1525 105.5905 107.676 95.5926 143.6492 103.0977 87.9032 109.1338 101.8854 93.5834 136.0749 103.7541 104.5275 162.338 92.8827 105.9386 129.5187 93.8662 122.1686 106.4023 159.5255 104.8132 92.1356 103.226 104.794 95.6681 103.2523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 6 4 6 10 1 17 20 20 10 26 1 35 14 1 1 10 6 4 6 10 1 17 20 20 10 26 1 35 14 1 1 2 3 5 7 11 15 18 22 24 27 28 31 36 39 40 42 2 3 5 7 11 15 18 22 24 27 28 31 36 39 40 42 29 12 23 17 12 14 29 32 23 26 35 29 38 38 26 4 29 12 23 17 12 14 29 32 23 26 35 29 38 38 26 4 3 2 3 1 1 6 3 3 1 4 6 3 1 2 2 21 3 2 3 1 1 6 3 3 1 4 6 3 1 2 2 21 -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 -2 179.159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2244 169.4325 169.6385 162.753 173.1591 162.1311 170.4224 167.7637 174.902 171.5477 178.2319 175.4498 171.7339 175.8061 166.6384 171.8804 174.5825 188.8126 169.682 181.2504 176.8602 184.5547 186.1787 179.4562 171.2735 174.5686 187.8662 171.3877 183.4017 179.7672 184.4446 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 15 15 31 31 40 40 31 31 40 40 42 42 15 15 15 31 31 31 42 42 42 15 15 15 40 40 40 42 42 42 8 8 8 42 42 42 7 7 9 9 3 3 9 9 2 2 27 27 2 2 2 11 11 11 11 11 11 27 27 27 5 42 4 4 4 15 15 16 16 7 7 7 19 19 19 21 21 21 22 22 22 21 21 21 24 24 24 5 24 25 27 27 33 33 40 40 27 28 40 2 18 31 8 22 34 28 28 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 8 8 8 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 4 4 4 4 4 4 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 12 12 12 12 17 17 17 17 12 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 8 8 32 32 32 38 38 38 38 29 29 29 29 29 29 23 23 23 23 23 23 32 32 32 32 32 32 30 30 30 35 35 35 35 35 35 33 33 33 30 30 30 33 33 33 38 38 38 38 5 8 5 8 5 8 16 39 16 39 16 39 27 28 33 27 28 33 27 28 33 2 18 30 2 18 30 2 18 30 24 25 30 24 25 30 11 13 11 13 18 19 18 19 3 13 3 13 28 33 40 28 33 40 18 30 31 18 30 31 32 32 22 33 34 36 41 36 41 2 30 31 2 30 31 5 25 30 5 25 30 8 33 34 8 33 34 29 29 29 36 37 36 37 36 37 32 32 32 23 23 23 26 26 26 39 41 39 41 -165.0643 91.0894 -6.5079 -110.3542 90.5898 -13.2565 174.6788 62.4472 50.3554 -61.8763 -59.0381 -171.2697 151.377 44.2417 -101.0228 -6.4693 -113.6045 101.1309 -94.1751 158.6897 13.4251 -115.9387 -6.1746 142.1088 10.5255 120.2896 -91.4269 114.1697 -136.0662 12.2173 7.6062 -109.6028 106.6953 -87.1856 155.6053 11.9035 69.6033 -57.9742 -40.2479 -167.8255 -82.9717 171.938 27.1975 -77.8929 -19.0773 94.2018 79.9902 -166.7307 112.0513 -78.9326 8.6324 8.0848 177.101 -95.334 -28.8261 -178.6565 76.3025 -118.1709 91.9987 -13.0423 -59.3995 44.5388 50.8384 -44.0141 -172.0579 56.5436 -41.2537 -51.6704 -149.4677 67.5289 -157.9668 -28.7679 177.0372 -48.4585 80.7403 97.4761 -128.6373 6.8797 -8.9065 124.9801 -99.5029 -100.2272 5.73 117.4716 4.6704 110.6276 -137.6308 -56.0223 42.6865 162.4642 -113.3636 -10.0004 88.3599 -168.2768 -15.6822 87.681 29.7438 -174.8997 -65.4591 -49.4927 175.9713 47.4294 59.5248 -34.5881 -159.7689 -30.2335 74.2293 -124.1883 -19.7255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00034 0.00041 0.00046 0.00057 0.00073 0.00096 0.00123 0.00173 0.00184 0.00198 0.00237 0.00258 0.00276 0.00283 0.00320 0.00357 0.00373 0.00379 0.00411 0.00441 0.00465 0.00493 0.00503 0.00532 0.00563 0.00610 0.00641 0.00687 0.00692 0.00730 0.00752 0.00776 0.00821 0.00840 0.00878 0.00898 0.00916 0.00987 0.00991 0.01031 0.01057 0.01089 0.01118 0.01150 0.01172 0.01193 0.01210 0.01233 0.01260 0.01293 0.01317 0.01389 0.01413 0.01439 0.01504 0.01520 0.01560 0.01587 0.01639 0.01670 0.01725 0.01765 0.01824 0.01839 0.01928 0.02023 0.02085 0.02219 0.02342 0.02526 0.02730 0.03234 0.03592 0.03752 0.03780 0.03917 0.04232 0.04564 0.04716 0.05065 0.05340 0.05735 0.05864 0.06199 0.06309 0.06594 0.06976 0.08323 0.09870 0.22740 0.32379 0.33212 0.37843 0.39870 0.41506 0.42283 0.43713 0.44063 0.44270 0.44869 0.45144 0.45509 0.45687 0.45817 0.46084 0.46186 0.46595 0.47109 0.47524 0.47739 0.48389 0.48582 0.48963 0.52683 0.52699 0.52761 0.52786 0.52818 0.59193 Angle between quadratic step and forces= 75.46 degrees. 1 2 3 0.00123756 0.00000143 0.00000000 0.00000122 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.37497 3.60041 1.86499 1.86192 1.85533 3.44459 3.36370 1.86404 1.84642 1.84752 3.42368 3.53752 1.85520 1.83862 3.44970 3.50823 1.85033 3.53671 3.49261 1.82381 1.85951 1.82373 3.44114 1.85341 1.82355 3.40905 1.83761 1.84898 3.35022 3.51837 1.86492 1.82318 3.41665 1.85197 1.86137 3.38289 3.33051 3.38497 1.85204 1.84710 1.85356 1.82344 1.85573 1.84651 3.46775 1.85486 1.83769 2.64722 1.75372 1.91532 1.70329 1.51151 1.81317 1.80870 1.79033 1.63785 1.78982 1.89196 1.82182 2.89693 1.81825 1.74890 1.53705 1.72262 1.84822 2.12953 1.83410 1.69592 1.92628 1.58218 1.95502 1.83796 1.82303 1.80773 1.74814 1.71968 2.22827 1.57792 1.86195 1.73090 2.23668 1.84290 1.87930 1.66840 2.50715 1.79939 1.53420 1.90474 1.77824 1.63334 2.37495 1.81085 1.82435 2.83333 1.62111 1.84898 2.26053 1.63827 2.13224 1.85707 2.78425 1.82934 1.60807 1.80163 1.82900 1.66972 1.80209 3.12692 3.09315 2.95715 2.96075 2.84057 3.02220 2.82972 2.97443 2.92803 3.05262 2.99407 3.11073 3.06218 2.99732 3.06840 2.90839 2.99988 3.04704 3.29540 2.96151 3.16342 3.08679 3.22109 3.24943 3.13210 2.98929 3.04680 3.27888 2.99128 3.20096 3.13753 3.21917 -2.88091 1.58981 -0.11358 -1.92604 1.58109 -0.23137 3.04872 1.08991 0.87887 -1.07994 -1.03041 -2.98922 2.64203 0.77216 -1.76318 -0.11291 -1.98277 1.76507 -1.64367 2.76966 0.23431 -2.02351 -0.10777 2.48027 0.18371 2.09945 -1.59570 1.99264 -2.37480 0.21323 0.13275 -1.91293 1.86218 -1.52168 2.71583 0.20776 1.21481 -1.01184 -0.70246 -2.92911 -1.44813 3.00088 0.47469 -1.35949 -0.33296 1.64413 1.39609 -2.91000 1.95566 -1.37763 0.15066 0.14111 3.09100 -1.66389 -0.50311 -3.11814 1.33173 -2.06247 1.60568 -0.22763 -1.03672 0.77735 0.88730 -0.76819 -3.00298 0.98687 -0.72001 -0.90182 -2.60870 1.17860 -2.75704 -0.50210 3.08988 -0.84576 1.40918 1.70128 -2.24514 0.12007 -0.15545 2.18131 -1.73665 -1.74929 0.10001 2.05027 0.08151 1.93082 -2.40211 -0.97777 0.74502 2.83554 -1.97857 -0.17454 1.54217 -2.93698 -0.27371 1.53032 0.51913 -3.05258 -1.14248 -0.86381 3.07128 0.82780 1.03890 -0.60368 -2.78849 -0.52767 1.29555 -2.16749 -0.34427 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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-0.00002 -0.00127 0.00101 0.00035 0.00002 -0.00006 -0.00030 0.00007 0.00112 -0.00107 -0.00009 0.00029 -0.00011 0.00092 -0.00015 0.00007 0.00002 -0.00086 -0.00001 -0.00013 0.00101 0.00006 0.00067 0.00003 -0.00000 0.00015 0.00048 -0.00048 -0.00117 0.00125 -0.00013 -0.00003 0.00049 0.00009 0.00046 -0.00100 0.00019 -0.00066 -0.00046 0.00274 -0.00105 -0.00088 -0.00032 -0.00087 0.00001 -0.00007 -0.00133 0.00093 0.00096 -0.00025 -0.00056 0.00006 0.00016 0.00016 0.00010 0.00007 0.00003 -0.00004 0.00010 -0.00082 0.00044 -0.00049 -0.00038 0.00033 -0.00027 -0.00028 -0.00006 0.00018 0.00005 0.00008 0.00002 0.00026 -0.00007 -0.00012 0.00038 0.00008 -0.00061 0.00022 0.00038 -0.00011 -0.00019 -0.00048 -0.00020 0.00008 0.00035 -0.00001 -0.00015 0.00037 0.00005 0.00021 -0.00014 0.00078 0.00082 -0.00007 -0.00003 0.00096 0.00100 0.00253 0.00155 0.00017 -0.00081 0.00054 -0.00044 0.00083 0.00113 0.00128 0.00011 0.00041 0.00056 -0.00049 -0.00019 -0.00004 -0.00308 -0.00054 -0.00181 -0.00044 0.00209 0.00083 -0.00044 0.00210 0.00083 -0.00001 0.00135 0.00004 0.00002 0.00139 0.00008 0.00048 0.00121 0.00043 0.00115 0.00149 0.00144 0.00057 0.00053 -0.00027 -0.00050 0.00067 0.00044 -0.00073 0.00097 0.00018 -0.00059 0.00111 0.00032 0.00147 0.00018 0.00043 0.00146 0.00017 0.00043 -0.00644 -0.00674 0.00646 0.00704 0.00479 -0.00027 -0.00025 -0.00041 -0.00039 -0.00196 0.00030 -0.00131 -0.00125 0.00101 -0.00060 0.00076 -0.00100 -0.00048 0.00059 -0.00116 -0.00064 -0.00106 -0.00017 -0.00049 -0.00079 0.00010 -0.00023 0.00492 0.00463 0.00473 0.00062 0.00073 -0.00267 -0.00255 -0.00054 -0.00043 0.00003 0.00295 0.00123 -0.00447 -0.00766 -0.00570 -0.00164 -0.00025 0.00044 0.00044 0.00057 0.00020 0.00034 0.00061 -0.00010 -0.00004 0.00006 -0.00007 0.00109 0.00013 0.00001 0.00007 -0.00003 -0.00085 -0.00075 -0.00003 0.00003 0.00056 0.00032 0.00005 -0.00016 -0.00073 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00022 -0.00001 -0.00000 -0.00044 0.00037 0.00007 0.00002 -0.00038 0.00001 -0.00002 -0.00059 0.00058 0.00014 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00039 -0.00001 -0.00001 -0.00005 -0.00002 -0.00127 0.00101 0.00035 0.00002 -0.00005 -0.00030 0.00007 0.00112 -0.00107 -0.00009 0.00029 -0.00011 0.00092 -0.00015 0.00007 0.00002 -0.00086 -0.00001 -0.00013 0.00101 0.00006 0.00067 0.00003 -0.00000 0.00015 0.00048 -0.00048 -0.00117 0.00125 -0.00013 -0.00003 0.00049 0.00009 0.00046 -0.00100 0.00019 -0.00066 -0.00046 0.00274 -0.00105 -0.00088 -0.00032 -0.00087 0.00001 -0.00008 -0.00133 0.00093 0.00096 -0.00025 -0.00056 0.00005 0.00016 0.00016 0.00010 0.00007 0.00003 -0.00004 0.00010 -0.00082 0.00044 -0.00049 -0.00038 0.00033 -0.00027 -0.00029 -0.00006 0.00018 0.00005 0.00008 0.00002 0.00026 -0.00007 -0.00012 0.00038 0.00008 -0.00061 0.00022 0.00038 -0.00012 -0.00019 -0.00048 -0.00020 0.00008 0.00035 -0.00001 -0.00015 0.00037 0.00005 0.00021 -0.00014 0.00078 0.00082 -0.00007 -0.00003 0.00096 0.00100 0.00253 0.00155 0.00017 -0.00081 0.00054 -0.00044 0.00083 0.00113 0.00128 0.00011 0.00041 0.00056 -0.00049 -0.00019 -0.00004 -0.00308 -0.00054 -0.00181 -0.00044 0.00209 0.00083 -0.00044 0.00210 0.00083 -0.00001 0.00135 0.00004 0.00002 0.00138 0.00008 0.00048 0.00121 0.00043 0.00115 0.00149 0.00145 0.00057 0.00053 -0.00027 -0.00050 0.00067 0.00044 -0.00073 0.00097 0.00018 -0.00059 0.00111 0.00032 0.00147 0.00018 0.00043 0.00146 0.00017 0.00043 -0.00644 -0.00674 0.00646 0.00704 0.00479 -0.00027 -0.00025 -0.00041 -0.00039 -0.00196 0.00030 -0.00131 -0.00125 0.00101 -0.00060 0.00076 -0.00100 -0.00048 0.00059 -0.00116 -0.00064 -0.00106 -0.00017 -0.00050 -0.00079 0.00010 -0.00023 0.00492 0.00463 0.00473 0.00062 0.00073 -0.00267 -0.00255 -0.00054 -0.00043 0.00003 0.00295 0.00123 -0.00447 -0.00766 -0.00570 -0.00164 -0.00025 0.00044 0.00044 0.00057 0.00020 0.00034 3.37558 3.60030 1.86495 1.86198 1.85525 3.44568 3.36383 1.86405 1.84648 1.84749 3.42284 3.53676 1.85517 1.83865 3.45025 3.50855 1.85038 3.53655 3.49188 1.82381 1.85949 1.82374 3.44111 1.85341 1.82355 3.40927 1.83760 1.84898 3.34978 3.51874 1.86498 1.82320 3.41627 1.85197 1.86135 3.38230 3.33109 3.38511 1.85207 1.84709 1.85360 1.82344 1.85576 1.84648 3.46736 1.85484 1.83768 2.64717 1.75369 1.91405 1.70430 1.51186 1.81319 1.80864 1.79003 1.63792 1.79093 1.89089 1.82173 2.89722 1.81814 1.74982 1.53690 1.72269 1.84824 2.12867 1.83410 1.69579 1.92729 1.58224 1.95568 1.83799 1.82303 1.80788 1.74862 1.71920 2.22711 1.57916 1.86183 1.73086 2.23717 1.84299 1.87976 1.66741 2.50734 1.79874 1.53374 1.90749 1.77719 1.63246 2.37463 1.80999 1.82436 2.83326 1.61977 1.84991 2.26149 1.63803 2.13168 1.85712 2.78440 1.82950 1.60817 1.80171 1.82903 1.66969 1.80219 3.12610 3.09359 2.95666 2.96038 2.84090 3.02192 2.82944 2.97437 2.92821 3.05267 2.99416 3.11076 3.06244 2.99725 3.06827 2.90877 2.99996 3.04643 3.29562 2.96189 3.16330 3.08661 3.22061 3.24923 3.13218 2.98963 3.04679 3.27873 2.99165 3.20101 3.13774 3.21902 -2.88013 1.59063 -0.11366 -1.92608 1.58205 -0.23037 3.05125 1.09146 0.87904 -1.08075 -1.02987 -2.98966 2.64286 0.77330 -1.76190 -0.11280 -1.98236 1.76563 -1.64416 2.76947 0.23427 -2.02659 -0.10831 2.47846 0.18326 2.10154 -1.59487 1.99220 -2.37271 0.21407 0.13274 -1.91158 1.86223 -1.52165 2.71721 0.20783 1.21529 -1.01063 -0.70203 -2.92795 -1.44664 3.00233 0.47526 -1.35896 -0.33324 1.64363 1.39676 -2.90956 1.95493 -1.37667 0.15084 0.14052 3.09210 -1.66357 -0.50164 -3.11797 1.33216 -2.06101 1.60585 -0.22720 -1.04316 0.77061 0.89376 -0.76115 -2.99819 0.98660 -0.72026 -0.90223 -2.60909 1.17664 -2.75674 -0.50340 3.08863 -0.84475 1.40859 1.70204 -2.24614 0.11959 -0.15485 2.18016 -1.73729 -1.75035 0.09984 2.04977 0.08073 1.93091 -2.40234 -0.97286 0.74965 2.84026 -1.97795 -0.17381 1.53950 -2.93954 -0.27425 1.52989 0.51915 -3.04963 -1.14125 -0.86828 3.06362 0.82210 1.03727 -0.60393 -2.78805 -0.52724 1.29612 -2.16729 -0.34393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.006894 0.001238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.627999e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1306.0900879588 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0479671226 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.376145 0.000000 3.765984 3.013352 0.000000 2.777800 4.473964 6.196473 0.000000 3.112144 4.037917 6.143513 0.977082 0.000000 2.940450 3.559890 1.779995 5.566648 5.611449 0.000000 3.361755 3.495403 2.211682 5.734343 5.637452 0.981732 0.000000 2.942032 4.403819 6.147700 0.977666 1.536477 5.757121 6.036794 0.000000 1.973999 3.271468 2.282195 4.624322 4.731516 0.972957 1.544333 4.827856 0.000000 3.880081 0.981798 3.028599 4.994108 4.628867 3.990080 4.080688 4.741304 3.776304 0.000000 4.035010 1.547126 2.222689 5.619912 5.347860 3.500030 3.661160 5.390622 3.495012 0.979151 0.000000 4.402991 3.087212 0.986407 6.650925 6.560639 2.762834 3.146960 6.481093 3.177190 2.798286 1.848211 0.000000 5.256621 3.740080 1.557532 7.529828 7.391816 3.220059 3.446075 7.399687 3.829704 3.467653 2.497697 0.965116 0.000000 2.764684 5.886894 4.980678 4.750532 5.435995 3.877494 4.605940 4.852420 3.248649 6.212740 6.072375 5.681349 6.431408 0.000000 1.785956 4.995752 4.461585 3.893898 4.517072 3.386350 4.050308 4.019610 2.596082 5.373328 5.322381 5.162633 5.965485 0.984011 0.000000 3.189175 6.297879 5.548053 4.796866 5.583567 4.654058 5.427501 4.753895 3.988990 6.528589 6.441703 6.140378 6.941686 0.965076 1.547253 0.000000 4.405368 3.674034 3.524180 6.136999 5.774952 2.788807 1.825501 6.584599 3.084748 4.449384 4.244044 4.242688 4.360497 6.111343 5.447353 6.936738 0.000000 3.832501 2.955104 3.543588 5.291655 4.862446 2.893277 2.082099 5.735764 2.900862 3.831850 3.820957 4.208137 4.500146 5.892285 5.117167 6.647216 0.980781 0.000000 4.734412 4.468764 4.345083 6.324109 5.981732 3.312223 2.363102 6.889559 3.531377 5.304161 5.156324 5.129531 5.252296 6.257609 5.642708 7.127963 0.964984 1.546878 0.000000 4.583301 3.034976 5.709674 3.888849 3.392457 6.195749 6.298096 3.392607 5.597309 2.922473 3.864865 5.592779 6.353881 7.085806 6.169619 7.132512 6.454880 5.565648 7.084102 0.000000 4.259013 2.235168 4.834453 4.192314 3.739803 5.482289 5.597435 3.744369 4.981526 1.973127 2.907447 4.659878 5.399229 6.757683 5.853500 6.875520 5.827675 5.001932 6.538696 0.972419 0.000000 4.202915 3.417209 5.782343 3.370434 3.096806 6.158258 6.385673 2.694554 5.468012 3.300963 4.154827 5.717753 6.562238 6.516874 5.640086 6.458860 6.763823 5.884671 7.357562 0.978438 1.542028 0.000000 4.138048 3.418647 6.131664 2.830626 1.871973 5.904976 5.704836 3.101246 5.215990 4.048883 4.901974 6.414862 7.117990 6.803016 5.828076 7.070562 5.368133 4.387938 5.672002 2.745264 3.085038 3.030190 0.000000 4.230807 3.092549 5.941978 3.070891 2.241937 5.981619 5.881893 3.026580 5.315313 3.513752 4.442494 6.085045 6.813187 6.913408 5.939686 7.102545 5.705521 4.735904 6.148225 1.772860 2.213126 2.170807 0.986873 0.000000 5.074460 4.179229 6.975934 3.546967 2.577310 6.759458 6.480732 3.847406 6.105505 4.786132 5.663949 7.234584 7.889173 7.710981 6.742264 7.978194 5.937375 4.969923 6.179823 3.265928 3.720745 3.659077 0.964785 1.565683 0.000000 2.747640 3.120304 3.582530 4.084681 4.307398 4.054788 4.685357 3.532614 3.480615 2.842033 2.963180 3.581020 4.538594 4.281151 3.596592 4.255234 5.838257 5.266482 6.510609 3.587216 3.071369 3.110507 4.873563 4.372572 5.794386 0.000000 2.982275 2.262225 3.189808 4.261492 4.261242 3.899222 4.378601 3.788474 3.428564 1.871545 2.082728 3.083249 4.009889 4.927578 4.162086 5.038758 5.322376 4.720235 6.069920 3.058122 2.353773 2.841129 4.442692 3.885926 5.330987 0.980018 0.000000 3.129979 3.597166 3.209519 4.907478 5.181941 3.827972 4.589286 4.408664 3.419124 3.243756 3.059664 3.156166 4.084023 4.120431 3.602946 4.107631 5.953896 5.526488 6.650897 4.487225 3.875688 4.062934 5.756960 5.288510 6.688019 0.984994 1.565095 0.000000 2.876378 1.822799 3.723148 3.766305 3.249847 3.358824 3.004757 4.101792 2.900311 2.798250 3.195664 4.215565 4.807204 5.478355 4.548759 6.036214 2.751973 1.803992 3.250113 3.861546 3.421192 4.133857 2.757951 3.002843 3.497950 4.057394 3.499992 4.586991 0.000000 3.242057 2.240304 4.614068 3.320203 2.611778 4.286559 3.965093 3.691460 3.728871 3.144320 3.766156 5.025455 5.650721 5.948512 4.982337 6.417316 3.579807 2.600331 3.960219 3.393335 3.182527 3.710865 1.808014 2.193566 2.520890 4.346699 3.807303 5.032504 0.980058 0.000000 1.905253 2.121486 3.499570 3.203563 2.923346 2.896692 2.777577 3.534448 2.218137 2.979684 3.291109 4.093379 4.801111 4.519253 3.579131 5.063383 3.065981 2.246830 3.497492 3.971689 3.556221 4.010319 3.030650 3.247831 3.894849 3.474773 3.123081 3.981469 0.977441 1.548063 0.000000 3.704970 4.418295 6.060358 2.815004 3.118324 6.164574 6.601824 1.856474 5.345012 4.355135 4.982544 6.128185 7.069611 5.410749 4.666869 5.132586 7.350571 6.537029 7.853317 2.827635 3.141699 1.861843 4.034516 3.488189 4.770832 2.730687 3.077827 3.622729 4.859799 4.575009 4.359833 0.000000 3.233386 3.980118 5.248849 3.174296 3.506067 5.452442 5.977054 2.325656 4.687414 3.829861 4.314594 5.292140 6.244005 4.840582 4.121675 4.592144 6.897105 6.158795 7.457666 3.019884 3.022230 2.162134 4.362615 3.810553 5.197211 1.790147 2.287015 2.648612 4.603535 4.516774 4.033984 0.980863 0.000000 4.517844 5.296450 6.802609 3.556560 3.939699 6.968633 7.466909 2.580187 6.160494 5.133911 5.725293 6.808869 7.750830 5.890591 5.252553 5.469447 8.287398 7.488328 8.796301 3.483385 3.858160 2.512079 4.886473 4.306568 5.552231 3.305131 3.760481 4.083648 5.821361 5.531376 5.309242 0.964924 1.558106 0.000000 4.248029 4.673159 2.963701 6.491562 6.788116 3.793048 4.675663 6.091443 3.777583 4.281597 3.698336 2.821490 3.510727 4.417506 4.216987 4.495603 6.277575 6.120534 6.988053 6.129515 5.400552 5.802940 7.315899 6.904007 8.250150 2.766580 3.094540 1.791250 5.660735 6.309593 5.086679 5.388212 4.408639 5.772263 0.000000 3.960353 4.942776 2.934442 6.419759 6.782313 3.328505 4.281285 6.134346 3.333389 4.733274 4.145875 3.094171 3.742004 3.684849 3.617253 3.859862 6.011357 5.933050 6.627184 6.601462 5.901414 6.243599 7.451408 7.160352 8.403636 3.155047 3.562107 2.252193 5.635578 6.340986 4.972167 5.692794 4.736695 6.123380 0.982009 0.000000 4.304173 4.116908 2.180814 6.610000 6.773211 3.371162 4.150293 6.271344 3.521720 3.700898 2.973416 1.881102 2.544797 4.882793 4.563976 5.111358 5.644620 5.534224 6.422304 5.922640 5.097424 5.750447 7.066636 6.658311 7.972963 2.915997 2.926219 2.072150 5.213789 5.925887 4.774834 5.641905 4.683877 6.131711 0.977129 1.535644 0.000000 3.913458 5.653734 3.415721 6.586173 7.013811 2.878477 3.812176 6.545719 2.966378 5.740577 5.176375 4.000371 4.500150 2.794765 3.030703 3.285078 5.634584 5.729177 6.024353 7.614715 6.966901 7.254903 7.850473 7.785364 8.794530 4.341172 4.748530 3.660277 5.795746 6.573101 5.048261 6.591194 5.732394 7.106834 2.808178 1.835056 3.089254 0.000000 3.374299 5.671150 3.888589 5.921240 6.440047 3.072734 3.979273 5.915661 2.862721 5.842647 5.425728 4.536595 5.154910 1.820971 2.175192 2.338928 5.746067 5.729614 6.051468 7.388208 6.842052 6.944555 7.466368 7.455152 8.410872 4.166651 4.693330 3.635917 5.625204 6.314035 4.778298 6.107243 5.318984 6.609572 3.215307 2.291444 3.618210 0.981548 0.000000 0.986910 3.055924 3.482058 3.035260 3.351992 3.132673 3.683835 2.877825 2.276054 3.328466 3.479097 3.934745 4.859071 3.085285 2.192000 3.316122 4.823965 4.237483 5.307959 4.071989 3.677096 3.633531 4.247300 4.107175 5.211117 1.762430 2.098390 2.205258 3.121378 3.473523 2.258493 3.116324 2.465749 3.896577 3.537836 3.434011 3.635405 3.834981 3.408383 0.000000 3.600661 5.038668 2.697036 6.367968 6.679023 1.966467 2.871838 6.412876 2.239354 5.216302 4.624618 3.428772 3.880534 3.081818 3.077310 3.749320 4.693169 4.846494 5.098676 7.279259 6.588415 7.027788 7.347071 7.331095 8.267616 4.281071 4.505148 3.698377 5.090994 5.932421 4.422655 6.583669 5.748835 7.206734 3.009087 2.160003 2.991564 0.972464 1.531910 3.619221 0.000000 0.985283 3.672234 4.639685 1.811736 2.237876 3.845569 4.137042 2.115557 2.880111 4.225587 4.579335 5.220936 6.086741 3.269111 2.312807 3.545062 4.901398 4.203446 5.148681 4.286186 4.170014 3.843532 3.553580 3.729512 4.455763 3.133978 3.366822 3.726238 2.981394 3.043648 2.092441 3.274522 3.061407 4.102984 5.057176 4.839442 5.148412 4.836031 4.214784 1.552909 4.568395 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0855,-.6,-1.3324;-.8419,1.5573,1.0934;2.1651,1.3635,1.1176;-2.5446,-1.2495,-1.9462;-3.0023,-.4281,-1.6807;2.2445,1.2791,-.6586;1.9422,2.1733,-.9284;-2.5905,-1.808,-1.145;1.5417,.6823,-.9694;-.7268,1.2075,2.0035;.2223,1.3506,2.1972;2.0676,1.3205,2.0982;2.6105,2.037,2.4495;2.091,-2.2024,-2.3589;1.3251,-1.6715,-2.0429;1.8697,-3.1163,-2.142;1.0048,3.7075,-1.2444;.1576,3.2265,-1.1309;1.0306,3.962,-2.1749;-3.3313,-.0776,1.6775;-2.4758,.2956,1.9504;-3.1156,-.9792,1.3645;-3.6557,1.0827,-.7892;-3.6587,.721,.1289;-4.5057,1.521,-.917;-.0427,-1.4534,1.2762;-.3149,-.578,1.6228;.9024,-1.5577,1.5333;-1.0442,1.9616,-.6725;-2.0052,1.8206,-.803;-.6311,1.1285,-.9736;-2.4518,-2.5229,.5627;-1.5293,-2.3555,.8506;-2.6803,-3.4052,.8794;2.6386,-1.439,1.9575;3.1068,-1.4156,1.0947;2.5543,-.4941,2.1918;3.886,-1.0822,-.533;3.3194,-1.5514,-1.1829;.0553,-.9478,-.4093;3.5829,-.1604,-.5975;-.8003,-.8266,-1.6996; 0.3801146 0.2639152 0.2386215 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.32D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74290902538 -1070.74290903 1 1.067069174751e+03 -5.140979652300e+03 1.697112712791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12832 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340177. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.14D+01 1.31D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.98D+00 1.40D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.08D-02 1.56D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.84D-05 6.69D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.03D-08 1.89D-05. 62 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 1.01D-10 5.57D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.41D-14 2.83D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 9.09D-17 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 698 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.735 -1.164 158.556 2.218 0.108 153.405 147.831 -0.785 148.418 2.611 -0.031 141.746 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15050.300S Tue Nov 5 11:07:02 2024 -19.13180 -19.12956 -19.12886 -19.12501 -19.12444 -19.12333 -19.12328 -19.12247 -19.12148 -19.12126 -19.11715 -19.11584 -19.11532 -19.11369 -1.03262 -1.02503 -1.02234 -1.01933 -1.01630 -1.01451 -1.01031 -1.00811 -1.00625 -1.00347 -1.00049 -0.99903 -0.99200 -0.98912 -0.54938 -0.54665 -0.54292 -0.54188 -0.53680 -0.53523 -0.53202 -0.52867 -0.52619 -0.52420 -0.52206 -0.51978 -0.51646 -0.51304 -0.44363 -0.43429 -0.42651 -0.42025 -0.41588 -0.40946 -0.40457 -0.40350 -0.40048 -0.39704 -0.38951 -0.38392 -0.38120 -0.36968 -0.33235 -0.33074 -0.32778 -0.32561 -0.32558 -0.32397 -0.32339 -0.32222 -0.32187 -0.32063 -0.31756 -0.31624 -0.31578 -0.31227 -0.00102 0.02815 0.03521 0.04227 0.05699 0.06964 0.07255 0.07865 0.08596 0.09826 0.10077 0.10736 0.11267 0.11917 0.12205 0.13234 0.13522 0.13729 0.14077 0.14401 0.15385 0.15713 0.16101 0.16353 0.16722 0.17294 0.17821 0.17917 0.18705 0.18821 0.19319 0.19595 0.20462 0.20535 0.20767 0.21030 0.21707 0.22050 0.22810 0.23169 0.23372 0.23985 0.24140 0.24846 0.24873 0.25214 0.25485 0.25667 0.26177 0.26310 0.26482 0.26861 0.26977 0.27648 0.27940 0.28032 0.28313 0.28631 0.28714 0.28986 0.29487 0.30061 0.30320 0.30867 0.31205 0.33934 0.34938 0.36606 0.36667 0.37693 0.39348 0.42512 0.43596 0.44188 0.45651 0.46711 0.47325 0.48486 0.48650 0.49144 0.50529 0.51028 0.51714 0.52654 0.52894 0.53869 0.54341 0.54815 0.55364 0.56360 0.56794 0.57544 0.58154 0.58839 0.59343 0.60241 0.60800 0.61065 0.62454 0.62829 0.63856 0.65315 0.65514 0.66976 0.67022 0.68472 0.68562 0.69320 0.70318 0.70779 0.72435 0.76064 0.93621 0.95431 0.95872 0.96604 0.96937 0.97217 0.97508 0.98476 0.98840 1.00103 1.00187 1.01451 1.02020 1.02205 1.02999 1.03454 1.03648 1.04198 1.04817 1.05652 1.05894 1.06140 1.06903 1.07223 1.08018 1.08922 1.09534 1.10182 1.10848 1.10939 1.11440 1.12457 1.13133 1.13518 1.14305 1.15656 1.16382 1.16653 1.18147 1.19905 1.20885 1.23057 1.23928 1.26125 1.26856 1.27211 1.28714 1.29377 1.29864 1.30553 1.30855 1.31527 1.31791 1.33640 1.34366 1.35069 1.36211 1.37229 1.37709 1.38077 1.38974 1.39900 1.40644 1.41223 1.41865 1.43312 1.43608 1.44962 1.45529 1.46057 1.47208 1.47663 1.49077 1.49500 1.50546 1.51166 1.52332 1.53667 1.54811 1.54950 1.56420 1.56970 1.57629 1.58667 1.59900 1.59970 1.61797 1.62365 1.63131 1.64578 1.64862 1.65075 1.67355 1.67614 1.69157 1.70571 1.71418 1.73003 1.73692 1.74619 1.76201 1.76922 1.77508 1.78182 1.78514 1.79689 1.81231 1.82266 1.84394 1.85472 1.86396 1.88669 2.02751 2.04377 2.04594 2.04892 2.06280 2.16550 2.18753 2.20453 2.22376 2.23666 2.26886 2.28006 2.29557 2.30545 2.31602 2.32741 2.35411 2.36173 2.36264 2.37279 2.39486 2.40502 2.41701 2.42020 2.43698 2.45491 2.50437 2.52861 2.53841 2.55127 2.55512 2.58838 2.59203 2.65923 2.67260 2.68187 2.68394 2.69711 2.69967 2.71343 2.73305 2.74195 2.75800 2.76625 2.77454 2.78900 2.79572 2.80438 2.81485 2.82617 2.83960 2.84132 2.88312 2.89563 2.91240 2.93389 3.06773 3.07587 3.07708 3.08281 3.08622 3.09370 3.09419 3.10415 3.10932 3.11354 3.12125 3.12479 3.13069 3.13884 3.14496 3.14895 3.15333 3.16057 3.16751 3.17150 3.17524 3.17986 3.18198 3.18885 3.19403 3.20594 3.21149 3.24782 3.30551 3.31329 3.32210 3.32760 3.32998 3.33489 3.34528 3.34783 3.36153 3.36319 3.37114 3.37801 3.38668 3.41236 3.69047 3.69227 3.70765 3.71709 3.71823 3.72163 3.73503 3.73737 3.74614 3.75260 3.76827 3.79048 3.81516 3.83692 3.90197 3.91009 3.91656 3.92378 3.93074 3.93346 3.93589 3.94174 3.95160 3.98095 3.99237 4.00498 4.01304 4.04901 5.00872 5.01376 5.01919 5.03125 5.03473 5.03740 5.04817 5.04996 5.06416 5.07992 5.09950 5.11356 5.14214 5.21310 5.35527 5.37513 5.38116 5.41225 5.42349 5.43874 5.45059 5.45423 5.48397 5.49621 5.49714 5.53011 5.53622 5.57588 5.64903 5.65116 5.66491 5.67269 5.68320 5.70054 5.71092 5.72258 5.73543 5.74615 5.76767 5.77407 5.78744 5.81120 49.86846 49.88952 49.90824 49.91781 49.92352 49.92492 49.92950 49.93882 49.94548 49.95320 49.96557 49.96948 49.98176 49.99906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.909768 0.384081 0.402791 -0.747014 0.380270 -0.768459 0.432369 0.371608 0.346981 -0.792015 0.403522 -0.739122 0.346373 -0.731671 0.418596 0.311252 -0.727898 0.392578 0.322895 -0.712343 0.358153 0.370807 -0.770963 0.391782 0.370335 -0.858227 0.368895 0.447688 -0.771523 0.427802 0.351295 -0.737925 0.384656 0.367550 -0.750644 0.387109 0.347310 -0.721298 0.396503 0.483458 0.328092 0.444117 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.017807 0.004864 0.010892 -0.004412 0.010042 -0.001823 -0.012424 0.016617 -0.008847 -0.041645 0.007574 0.014282 -0.016225 0.003298 0.00000 -2.23479763e+00 7.26515460e-01 -3.60895444e-01 1.59734594e+02 -1.16415298e+00 1.58556055e+02 2.21838499e+00 1.08234080e-01 1.53405165e+02 -9.8398 -0.0007 0.0001 0.0007 7.1127 11.9990 30.1588 33.5277 41.2030 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9051 33.3734 40.7392 43.3486 51.0640 62.9432 64.2393 67.0770 72.4576 75.4309 82.9370 85.8808 93.1803 100.6747 122.5716 130.1056 135.2498 142.3792 150.3740 169.7572 172.9508 176.9044 184.5672 192.2198 200.7221 204.2985 207.6374 213.6383 216.0716 218.9303 223.7986 229.7317 232.9203 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF51/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1306.0900879588 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0479671226 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.376145 0.000000 3.765984 3.013352 0.000000 2.777800 4.473964 6.196473 0.000000 3.112144 4.037917 6.143513 0.977082 0.000000 2.940450 3.559890 1.779995 5.566648 5.611449 0.000000 3.361755 3.495403 2.211682 5.734343 5.637452 0.981732 0.000000 2.942032 4.403819 6.147700 0.977666 1.536477 5.757121 6.036794 0.000000 1.973999 3.271468 2.282195 4.624322 4.731516 0.972957 1.544333 4.827856 0.000000 3.880081 0.981798 3.028599 4.994108 4.628867 3.990080 4.080688 4.741304 3.776304 0.000000 4.035010 1.547126 2.222689 5.619912 5.347860 3.500030 3.661160 5.390622 3.495012 0.979151 0.000000 4.402991 3.087212 0.986407 6.650925 6.560639 2.762834 3.146960 6.481093 3.177190 2.798286 1.848211 0.000000 5.256621 3.740080 1.557532 7.529828 7.391816 3.220059 3.446075 7.399687 3.829704 3.467653 2.497697 0.965116 0.000000 2.764684 5.886894 4.980678 4.750532 5.435995 3.877494 4.605940 4.852420 3.248649 6.212740 6.072375 5.681349 6.431408 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3.022230 2.162134 4.362615 3.810553 5.197211 1.790147 2.287015 2.648612 4.603535 4.516774 4.033984 0.980863 0.000000 4.517844 5.296450 6.802609 3.556560 3.939699 6.968633 7.466909 2.580187 6.160494 5.133911 5.725293 6.808869 7.750830 5.890591 5.252553 5.469447 8.287398 7.488328 8.796301 3.483385 3.858160 2.512079 4.886473 4.306568 5.552231 3.305131 3.760481 4.083648 5.821361 5.531376 5.309242 0.964924 1.558106 0.000000 4.248029 4.673159 2.963701 6.491562 6.788116 3.793048 4.675663 6.091443 3.777583 4.281597 3.698336 2.821490 3.510727 4.417506 4.216987 4.495603 6.277575 6.120534 6.988053 6.129515 5.400552 5.802940 7.315899 6.904007 8.250150 2.766580 3.094540 1.791250 5.660735 6.309593 5.086679 5.388212 4.408639 5.772263 0.000000 3.960353 4.942776 2.934442 6.419759 6.782313 3.328505 4.281285 6.134346 3.333389 4.733274 4.145875 3.094171 3.742004 3.684849 3.617253 3.859862 6.011357 5.933050 6.627184 6.601462 5.901414 6.243599 7.451408 7.160352 8.403636 3.155047 3.562107 2.252193 5.635578 6.340986 4.972167 5.692794 4.736695 6.123380 0.982009 0.000000 4.304173 4.116908 2.180814 6.610000 6.773211 3.371162 4.150293 6.271344 3.521720 3.700898 2.973416 1.881102 2.544797 4.882793 4.563976 5.111358 5.644620 5.534224 6.422304 5.922640 5.097424 5.750447 7.066636 6.658311 7.972963 2.915997 2.926219 2.072150 5.213789 5.925887 4.774834 5.641905 4.683877 6.131711 0.977129 1.535644 0.000000 3.913458 5.653734 3.415721 6.586173 7.013811 2.878477 3.812176 6.545719 2.966378 5.740577 5.176375 4.000371 4.500150 2.794765 3.030703 3.285078 5.634584 5.729177 6.024353 7.614715 6.966901 7.254903 7.850473 7.785364 8.794530 4.341172 4.748530 3.660277 5.795746 6.573101 5.048261 6.591194 5.732394 7.106834 2.808178 1.835056 3.089254 0.000000 3.374299 5.671150 3.888589 5.921240 6.440047 3.072734 3.979273 5.915661 2.862721 5.842647 5.425728 4.536595 5.154910 1.820971 2.175192 2.338928 5.746067 5.729614 6.051468 7.388208 6.842052 6.944555 7.466368 7.455152 8.410872 4.166651 4.693330 3.635917 5.625204 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4.170014 3.843532 3.553580 3.729512 4.455763 3.133978 3.366822 3.726238 2.981394 3.043648 2.092441 3.274522 3.061407 4.102984 5.057176 4.839442 5.148412 4.836031 4.214784 1.552909 4.568395 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.3801146 0.2639152 0.2386215 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.32D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74290902541 -1070.74290903 1 1.067069134825e+03 -5.140979638290e+03 1.697112738707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT184.700S Tue Nov 5 11:07:26 2024 -19.13180 -19.12956 -19.12886 -19.12501 -19.12444 -19.12333 -19.12328 -19.12247 -19.12148 -19.12125 -19.11715 -19.11584 -19.11532 -19.11369 -1.03262 -1.02503 -1.02234 -1.01933 -1.01630 -1.01451 -1.01031 -1.00811 -1.00625 -1.00347 -1.00049 -0.99903 -0.99200 -0.98912 -0.54938 -0.54665 -0.54292 -0.54188 -0.53679 -0.53523 -0.53202 -0.52867 -0.52619 -0.52420 -0.52206 -0.51978 -0.51646 -0.51304 -0.44363 -0.43429 -0.42651 -0.42025 -0.41588 -0.40946 -0.40457 -0.40350 -0.40048 -0.39704 -0.38951 -0.38392 -0.38120 -0.36968 -0.33235 -0.33074 -0.32778 -0.32561 -0.32558 -0.32397 -0.32339 -0.32222 -0.32187 -0.32063 -0.31756 -0.31624 -0.31578 -0.31227 -0.00102 0.02815 0.03521 0.04227 0.05699 0.06965 0.07255 0.07865 0.08596 0.09826 0.10077 0.10736 0.11267 0.11917 0.12205 0.13234 0.13522 0.13729 0.14077 0.14401 0.15385 0.15713 0.16101 0.16353 0.16722 0.17294 0.17821 0.17917 0.18705 0.18821 0.19319 0.19595 0.20462 0.20535 0.20767 0.21030 0.21707 0.22050 0.22810 0.23169 0.23372 0.23985 0.24140 0.24846 0.24873 0.25214 0.25485 0.25667 0.26177 0.26310 0.26482 0.26861 0.26977 0.27648 0.27940 0.28032 0.28313 0.28631 0.28714 0.28986 0.29487 0.30061 0.30320 0.30867 0.31205 0.33934 0.34938 0.36606 0.36667 0.37693 0.39348 0.42512 0.43596 0.44188 0.45651 0.46711 0.47325 0.48486 0.48650 0.49144 0.50529 0.51028 0.51714 0.52654 0.52894 0.53869 0.54341 0.54815 0.55364 0.56360 0.56794 0.57544 0.58154 0.58839 0.59343 0.60241 0.60800 0.61065 0.62454 0.62829 0.63856 0.65315 0.65514 0.66976 0.67022 0.68472 0.68562 0.69320 0.70318 0.70779 0.72435 0.76064 0.93621 0.95431 0.95872 0.96604 0.96937 0.97217 0.97509 0.98476 0.98840 1.00103 1.00187 1.01451 1.02020 1.02205 1.02999 1.03454 1.03648 1.04198 1.04817 1.05652 1.05894 1.06140 1.06903 1.07223 1.08018 1.08922 1.09534 1.10182 1.10848 1.10939 1.11440 1.12457 1.13133 1.13518 1.14305 1.15656 1.16382 1.16653 1.18147 1.19905 1.20885 1.23057 1.23928 1.26125 1.26856 1.27211 1.28714 1.29377 1.29864 1.30553 1.30855 1.31527 1.31791 1.33640 1.34366 1.35069 1.36211 1.37229 1.37709 1.38077 1.38974 1.39900 1.40644 1.41223 1.41865 1.43312 1.43608 1.44962 1.45529 1.46057 1.47208 1.47663 1.49077 1.49500 1.50546 1.51166 1.52332 1.53667 1.54811 1.54950 1.56420 1.56970 1.57629 1.58667 1.59900 1.59970 1.61797 1.62365 1.63131 1.64578 1.64862 1.65075 1.67355 1.67614 1.69157 1.70571 1.71418 1.73003 1.73692 1.74619 1.76201 1.76922 1.77508 1.78182 1.78514 1.79689 1.81231 1.82266 1.84394 1.85472 1.86396 1.88669 2.02751 2.04377 2.04594 2.04892 2.06280 2.16550 2.18753 2.20453 2.22376 2.23666 2.26886 2.28006 2.29557 2.30545 2.31602 2.32741 2.35411 2.36173 2.36264 2.37279 2.39486 2.40502 2.41701 2.42020 2.43698 2.45491 2.50437 2.52861 2.53841 2.55127 2.55512 2.58838 2.59203 2.65923 2.67260 2.68187 2.68394 2.69711 2.69967 2.71343 2.73305 2.74195 2.75800 2.76625 2.77454 2.78900 2.79572 2.80438 2.81485 2.82617 2.83960 2.84132 2.88312 2.89563 2.91240 2.93389 3.06773 3.07587 3.07708 3.08281 3.08622 3.09370 3.09419 3.10415 3.10932 3.11354 3.12125 3.12479 3.13069 3.13884 3.14496 3.14895 3.15333 3.16057 3.16751 3.17150 3.17524 3.17986 3.18198 3.18885 3.19403 3.20594 3.21149 3.24782 3.30551 3.31329 3.32210 3.32760 3.32998 3.33489 3.34528 3.34783 3.36153 3.36319 3.37114 3.37801 3.38668 3.41236 3.69047 3.69227 3.70765 3.71709 3.71823 3.72163 3.73503 3.73737 3.74614 3.75260 3.76828 3.79048 3.81516 3.83692 3.90197 3.91009 3.91656 3.92378 3.93074 3.93346 3.93589 3.94174 3.95160 3.98095 3.99237 4.00498 4.01304 4.04901 5.00872 5.01376 5.01919 5.03125 5.03473 5.03740 5.04817 5.04996 5.06416 5.07992 5.09950 5.11356 5.14214 5.21310 5.35527 5.37514 5.38117 5.41225 5.42349 5.43874 5.45059 5.45423 5.48397 5.49621 5.49714 5.53011 5.53622 5.57588 5.64903 5.65117 5.66491 5.67269 5.68320 5.70054 5.71092 5.72258 5.73543 5.74615 5.76767 5.77407 5.78744 5.81120 49.86846 49.88952 49.90824 49.91781 49.92352 49.92492 49.92950 49.93882 49.94548 49.95320 49.96558 49.96948 49.98176 49.99906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.909769 0.384082 0.402791 -0.747013 0.380269 -0.768457 0.432369 0.371608 0.346980 -0.792016 0.403522 -0.739121 0.346373 -0.731671 0.418596 0.311252 -0.727897 0.392578 0.322895 -0.712342 0.358152 0.370807 -0.770964 0.391782 0.370335 -0.858227 0.368894 0.447688 -0.771522 0.427801 0.351295 -0.737925 0.384656 0.367550 -0.750644 0.387109 0.347310 -0.721298 0.396503 0.483459 0.328092 0.444117 -0.00000 -5.6803 1.8466 -0.9173 6.0429 -115.7375 -84.5651 -113.5981 13.1369 7.0350 -8.0435 -11.1040 20.0685 -8.9645 13.1369 7.0350 -8.0435 -161.4844 -77.9377 2.5303 -36.9320 80.9612 -0.1559 17.2285 63.5862 -20.8790 48.0923 -3458.0740 -1652.7996 -1545.3179 97.5995 223.4881 85.4868 -69.2101 44.8167 -102.3969 -734.2315 -939.4107 -455.0498 -39.2634 -61.8071 112.1216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.742909 RMSD=6.309e-09 Dipole=-1.7882556,-1.1318298,1.0832771 Quadrupole=-0.5118794,9.606342,-9.0944625,-6.2734666,-1.4097391,14.0405969 PG=C01 [X(H28O14)] 0 -0.7109659531 0.0232234268 -1.2781550051 0 -0.2592812129 0.0690953287 2.0673246598 0 1.5080245714 2.1894892271 0.8586674721 0 -2.3821080599 -2.192348551 -1.1569314774 0 -2.7540820824 -2.0916185877 -0.2590577631 0 0.2737625181 2.632056645 -0.3451243374 0 -0.4342974851 3.0249751436 0.209909966 0 -1.6038630792 -2.7681873534 -1.0206434471 0 -0.1199802774 1.81449464 -0.6961290392 0 0.6096200741 -0.2842486931 2.3573007283 0 1.2269355431 0.4656024051 2.2332759436 0 2.1936328255 1.8496785528 1.4811378087 0 2.4825423702 2.6118852862 1.9978790163 0 0.2592703408 0.7826333629 -3.7531129451 0 -0.1365017373 0.4611714728 -2.911504216 0 0.6440916622 -0.0006952873 -4.1650365796 0 -1.7740568143 3.3504291434 1.4063952159 0 -1.9792537504 2.3925467637 1.4542095176 0 -2.5431692803 3.7550915779 0.9869817061 0 -0.5928340458 -2.9439740109 2.2130390256 0 -0.0568937574 -2.1412091431 2.3310852835 0 -0.3602851482 -3.2633988525 1.3179242129 0 -3.0356872338 -1.8645316878 1.5776274679 0 -2.2220757607 -2.315373543 1.9073180729 0 -3.7704647125 -2.1971732745 2.107025454 0 1.4674078272 -1.2394632249 -0.1782302058 0 1.2381934558 -0.986686402 0.7404648505 0 2.2235026896 -0.6610404895 -0.4311331865 0 -1.8289676322 0.600751353 1.3083641494 0 -2.4071365762 -0.1722290499 1.4778815587 0 -1.5037235032 0.468304652 0.3961884075 0 0.0057315267 -3.5250127155 -0.4887440279 0 0.6685673205 -2.8030254688 -0.5271619135 0 0.448125265 -4.3186232048 -0.8136277225 0 3.458793935 0.6052622216 -0.7123981888 0 3.0741258159 1.1809882157 -1.4087547378 0 3.2248646847 1.0688245201 0.1153511838 0 2.180277677 2.3680534237 -2.4854823312 0 1.5637130232 1.8142256819 -3.011371365 0 0.0858217982 -0.4405532126 -0.9259739705 0 1.6127456735 2.7271281965 -1.7821625708 0 -1.3891720258 -0.6884862402 -1.3436458703 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.711,.0232,-1.2782;-.2593,.0691,2.0673;1.508,2.1895,.8587;-2.3821,-2.1923,-1.1569;-2.7541,-2.0916,-.2591;.2738,2.6321,-.3451;-.4343,3.025,.2099;-1.6039,-2.7682,-1.0206;-.12,1.8145,-.6961;.6096,-.2842,2.3573;1.2269,.4656,2.2333;2.1936,1.8497,1.4811;2.4825,2.6119,1.9979;.2593,.7826,-3.7531;-.1365,.4612,-2.9115;.6441,-.0007,-4.165;-1.7741,3.3504,1.4064;-1.9793,2.3925,1.4542;-2.5432,3.7551,.987;-.5928,-2.944,2.213;-.0569,-2.1412,2.3311;-.3603,-3.2634,1.3179;-3.0357,-1.8645,1.5776;-2.2221,-2.3154,1.9073;-3.7705,-2.1972,2.107;1.4674,-1.2395,-.1782;1.2382,-.9867,.7405;2.2235,-.661,-.4311;-1.829,.6008,1.3084;-2.4071,-.1722,1.4779;-1.5037,.4683,.3962;.0057,-3.525,-.4887;.6686,-2.803,-.5272;.4481,-4.3186,-.8136;3.4588,.6053,-.7124;3.0741,1.181,-1.4088;3.2249,1.0688,.1154;2.1803,2.3681,-2.4855;1.5637,1.8142,-3.0114;.0858,-.4406,-.926;1.6127,2.7271,-1.7822;-1.3892,-.6885,-1.3436; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF51/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1306.0900879588 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0479671226 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.376145 0.000000 3.765984 3.013352 0.000000 2.777800 4.473964 6.196473 0.000000 3.112144 4.037917 6.143513 0.977082 0.000000 2.940450 3.559890 1.779995 5.566648 5.611449 0.000000 3.361755 3.495403 2.211682 5.734343 5.637452 0.981732 0.000000 2.942032 4.403819 6.147700 0.977666 1.536477 5.757121 6.036794 0.000000 1.973999 3.271468 2.282195 4.624322 4.731516 0.972957 1.544333 4.827856 0.000000 3.880081 0.981798 3.028599 4.994108 4.628867 3.990080 4.080688 4.741304 3.776304 0.000000 4.035010 1.547126 2.222689 5.619912 5.347860 3.500030 3.661160 5.390622 3.495012 0.979151 0.000000 4.402991 3.087212 0.986407 6.650925 6.560639 2.762834 3.146960 6.481093 3.177190 2.798286 1.848211 0.000000 5.256621 3.740080 1.557532 7.529828 7.391816 3.220059 3.446075 7.399687 3.829704 3.467653 2.497697 0.965116 0.000000 2.764684 5.886894 4.980678 4.750532 5.435995 3.877494 4.605940 4.852420 3.248649 6.212740 6.072375 5.681349 6.431408 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4.170014 3.843532 3.553580 3.729512 4.455763 3.133978 3.366822 3.726238 2.981394 3.043648 2.092441 3.274522 3.061407 4.102984 5.057176 4.839442 5.148412 4.836031 4.214784 1.552909 4.568395 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0855,-.6,-1.3324;-.8419,1.5573,1.0934;2.1651,1.3635,1.1176;-2.5446,-1.2495,-1.9462;-3.0023,-.4281,-1.6807;2.2445,1.2791,-.6586;1.9422,2.1733,-.9284;-2.5905,-1.808,-1.145;1.5417,.6823,-.9694;-.7268,1.2075,2.0035;.2223,1.3506,2.1972;2.0676,1.3205,2.0982;2.6105,2.037,2.4495;2.091,-2.2024,-2.3589;1.3251,-1.6715,-2.0429;1.8697,-3.1163,-2.142;1.0048,3.7075,-1.2444;.1576,3.2265,-1.1309;1.0306,3.962,-2.1749;-3.3313,-.0776,1.6775;-2.4758,.2956,1.9504;-3.1156,-.9792,1.3645;-3.6557,1.0827,-.7892;-3.6587,.721,.1289;-4.5057,1.521,-.917;-.0427,-1.4534,1.2762;-.3149,-.578,1.6228;.9024,-1.5577,1.5333;-1.0442,1.9616,-.6725;-2.0052,1.8206,-.803;-.6311,1.1285,-.9736;-2.4518,-2.5229,.5627;-1.5293,-2.3555,.8506;-2.6803,-3.4052,.8794;2.6386,-1.439,1.9575;3.1068,-1.4156,1.0947;2.5543,-.4941,2.1918;3.886,-1.0822,-.533;3.3194,-1.5514,-1.1829;.0553,-.9478,-.4093;3.5829,-.1604,-.5975;-.8003,-.8266,-1.6996; 0.3801146 0.2639152 0.2386215 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.32D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 485 485 485 485 485 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74290902541 -1070.74290903 1 1.067069134825e+03 -5.140979638290e+03 1.697112738707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT13213.500S Tue Nov 5 11:39:35 2024 -19.13180 -19.12956 -19.12886 -19.12501 -19.12444 -19.12333 -19.12328 -19.12247 -19.12148 -19.12125 -19.11715 -19.11584 -19.11532 -19.11369 -1.03262 -1.02503 -1.02234 -1.01933 -1.01630 -1.01451 -1.01031 -1.00811 -1.00625 -1.00347 -1.00049 -0.99903 -0.99200 -0.98912 -0.54938 -0.54665 -0.54292 -0.54188 -0.53679 -0.53523 -0.53202 -0.52867 -0.52619 -0.52420 -0.52206 -0.51978 -0.51646 -0.51304 -0.44363 -0.43429 -0.42651 -0.42025 -0.41588 -0.40946 -0.40457 -0.40350 -0.40048 -0.39704 -0.38951 -0.38392 -0.38120 -0.36968 -0.33235 -0.33074 -0.32778 -0.32561 -0.32558 -0.32397 -0.32339 -0.32222 -0.32187 -0.32063 -0.31756 -0.31624 -0.31578 -0.31227 -0.00102 0.02815 0.03521 0.04227 0.05699 0.06965 0.07255 0.07865 0.08596 0.09826 0.10077 0.10736 0.11267 0.11917 0.12205 0.13234 0.13522 0.13729 0.14077 0.14401 0.15385 0.15713 0.16101 0.16353 0.16722 0.17294 0.17821 0.17917 0.18705 0.18821 0.19319 0.19595 0.20462 0.20535 0.20767 0.21030 0.21707 0.22050 0.22810 0.23169 0.23372 0.23985 0.24140 0.24846 0.24873 0.25214 0.25485 0.25667 0.26177 0.26310 0.26482 0.26861 0.26977 0.27648 0.27940 0.28032 0.28313 0.28631 0.28714 0.28986 0.29487 0.30061 0.30320 0.30867 0.31205 0.33934 0.34938 0.36606 0.36667 0.37693 0.39348 0.42512 0.43596 0.44188 0.45651 0.46711 0.47325 0.48486 0.48650 0.49144 0.50529 0.51028 0.51714 0.52654 0.52894 0.53869 0.54341 0.54815 0.55364 0.56360 0.56794 0.57544 0.58154 0.58839 0.59343 0.60241 0.60800 0.61065 0.62454 0.62829 0.63856 0.65315 0.65514 0.66976 0.67022 0.68472 0.68562 0.69320 0.70318 0.70779 0.72435 0.76064 0.93621 0.95431 0.95872 0.96604 0.96937 0.97217 0.97509 0.98476 0.98840 1.00103 1.00187 1.01451 1.02020 1.02205 1.02999 1.03454 1.03648 1.04198 1.04817 1.05652 1.05894 1.06140 1.06903 1.07223 1.08018 1.08922 1.09534 1.10182 1.10848 1.10939 1.11440 1.12457 1.13133 1.13518 1.14305 1.15656 1.16382 1.16653 1.18147 1.19905 1.20885 1.23057 1.23928 1.26125 1.26856 1.27211 1.28714 1.29377 1.29864 1.30553 1.30855 1.31527 1.31791 1.33640 1.34366 1.35069 1.36211 1.37229 1.37709 1.38077 1.38974 1.39900 1.40644 1.41223 1.41865 1.43312 1.43608 1.44962 1.45529 1.46057 1.47208 1.47663 1.49077 1.49500 1.50546 1.51166 1.52332 1.53667 1.54811 1.54950 1.56420 1.56970 1.57629 1.58667 1.59900 1.59970 1.61797 1.62365 1.63131 1.64578 1.64862 1.65075 1.67355 1.67614 1.69157 1.70571 1.71418 1.73003 1.73692 1.74619 1.76201 1.76922 1.77508 1.78182 1.78514 1.79689 1.81231 1.82266 1.84394 1.85472 1.86396 1.88669 2.02751 2.04377 2.04594 2.04892 2.06280 2.16550 2.18753 2.20453 2.22376 2.23666 2.26886 2.28006 2.29557 2.30545 2.31602 2.32741 2.35411 2.36173 2.36264 2.37279 2.39486 2.40502 2.41701 2.42020 2.43698 2.45491 2.50437 2.52861 2.53841 2.55127 2.55512 2.58838 2.59203 2.65923 2.67260 2.68187 2.68394 2.69711 2.69967 2.71343 2.73305 2.74195 2.75800 2.76625 2.77454 2.78900 2.79572 2.80438 2.81485 2.82617 2.83960 2.84132 2.88312 2.89563 2.91240 2.93389 3.06773 3.07587 3.07708 3.08281 3.08622 3.09370 3.09419 3.10415 3.10932 3.11354 3.12125 3.12479 3.13069 3.13884 3.14496 3.14895 3.15333 3.16057 3.16751 3.17150 3.17524 3.17986 3.18198 3.18885 3.19403 3.20594 3.21149 3.24782 3.30551 3.31329 3.32210 3.32760 3.32998 3.33489 3.34528 3.34783 3.36153 3.36319 3.37114 3.37801 3.38668 3.41236 3.69047 3.69227 3.70765 3.71709 3.71823 3.72163 3.73503 3.73737 3.74614 3.75260 3.76828 3.79048 3.81516 3.83692 3.90197 3.91009 3.91656 3.92378 3.93074 3.93346 3.93589 3.94174 3.95160 3.98095 3.99237 4.00498 4.01304 4.04901 5.00872 5.01376 5.01919 5.03125 5.03473 5.03740 5.04817 5.04996 5.06416 5.07992 5.09950 5.11356 5.14214 5.21310 5.35527 5.37514 5.38117 5.41225 5.42349 5.43874 5.45059 5.45423 5.48397 5.49621 5.49714 5.53011 5.53622 5.57588 5.64903 5.65117 5.66491 5.67269 5.68320 5.70054 5.71092 5.72258 5.73543 5.74615 5.76767 5.77407 5.78744 5.81120 49.86846 49.88952 49.90824 49.91781 49.92352 49.92492 49.92950 49.93882 49.94548 49.95320 49.96558 49.96948 49.98176 49.99906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.909769 0.384082 0.402791 -0.747013 0.380269 -0.768457 0.432369 0.371608 0.346980 -0.792016 0.403522 -0.739121 0.346373 -0.731671 0.418596 0.311252 -0.727897 0.392578 0.322895 -0.712342 0.358152 0.370807 -0.770964 0.391782 0.370335 -0.858227 0.368894 0.447688 -0.771522 0.427801 0.351295 -0.737925 0.384656 0.367550 -0.750644 0.387109 0.347310 -0.721298 0.396503 0.483459 0.328092 0.444117 -0.00000 -5.6803 1.8466 -0.9173 6.0429 -115.7375 -84.5651 -113.5981 13.1369 7.0350 -8.0435 -11.1040 20.0685 -8.9645 13.1369 7.0350 -8.0435 -161.4844 -77.9377 2.5303 -36.9320 80.9612 -0.1559 17.2285 63.5862 -20.8790 48.0923 -3458.0740 -1652.7996 -1545.3179 97.5995 223.4881 85.4868 -69.2101 44.8167 -102.3969 -734.2315 -939.4107 -455.0498 -39.2634 -61.8071 112.1216 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.742909 RMSD=6.309e-09 Dipole=-1.7882556,-1.1318298,1.0832771 Quadrupole=-0.5118794,9.606342,-9.0944625,-6.2734666,-1.4097391,14.0405969 PG=C01 [X(H28O14)] 0 -0.7109659531 0.0232234268 -1.2781550051 0 -0.2592812129 0.0690953287 2.0673246598 0 1.5080245714 2.1894892271 0.8586674721 0 -2.3821080599 -2.192348551 -1.1569314774 0 -2.7540820824 -2.0916185877 -0.2590577631 0 0.2737625181 2.632056645 -0.3451243374 0 -0.4342974851 3.0249751436 0.209909966 0 -1.6038630792 -2.7681873534 -1.0206434471 0 -0.1199802774 1.81449464 -0.6961290392 0 0.6096200741 -0.2842486931 2.3573007283 0 1.2269355431 0.4656024051 2.2332759436 0 2.1936328255 1.8496785528 1.4811378087 0 2.4825423702 2.6118852862 1.9978790163 0 0.2592703408 0.7826333629 -3.7531129451 0 -0.1365017373 0.4611714728 -2.911504216 0 0.6440916622 -0.0006952873 -4.1650365796 0 -1.7740568143 3.3504291434 1.4063952159 0 -1.9792537504 2.3925467637 1.4542095176 0 -2.5431692803 3.7550915779 0.9869817061 0 -0.5928340458 -2.9439740109 2.2130390256 0 -0.0568937574 -2.1412091431 2.3310852835 0 -0.3602851482 -3.2633988525 1.3179242129 0 -3.0356872338 -1.8645316878 1.5776274679 0 -2.2220757607 -2.315373543 1.9073180729 0 -3.7704647125 -2.1971732745 2.107025454 0 1.4674078272 -1.2394632249 -0.1782302058 0 1.2381934558 -0.986686402 0.7404648505 0 2.2235026896 -0.6610404895 -0.4311331865 0 -1.8289676322 0.600751353 1.3083641494 0 -2.4071365762 -0.1722290499 1.4778815587 0 -1.5037235032 0.468304652 0.3961884075 0 0.0057315267 -3.5250127155 -0.4887440279 0 0.6685673205 -2.8030254688 -0.5271619135 0 0.448125265 -4.3186232048 -0.8136277225 0 3.458793935 0.6052622216 -0.7123981888 0 3.0741258159 1.1809882157 -1.4087547378 0 3.2248646847 1.0688245201 0.1153511838 0 2.180277677 2.3680534237 -2.4854823312 0 1.5637130232 1.8142256819 -3.011371365 0 0.0858217982 -0.4405532126 -0.9259739705 0 1.6127456735 2.7271281965 -1.7821625708 0 -1.3891720258 -0.6884862402 -1.3436458703 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.711,.0232,-1.2782;-.2593,.0691,2.0673;1.508,2.1895,.8587;-2.3821,-2.1923,-1.1569;-2.7541,-2.0916,-.2591;.2738,2.6321,-.3451;-.4343,3.025,.2099;-1.6039,-2.7682,-1.0206;-.12,1.8145,-.6961;.6096,-.2842,2.3573;1.2269,.4656,2.2333;2.1936,1.8497,1.4811;2.4825,2.6119,1.9979;.2593,.7826,-3.7531;-.1365,.4612,-2.9115;.6441,-.0007,-4.165;-1.7741,3.3504,1.4064;-1.9793,2.3925,1.4542;-2.5432,3.7551,.987;-.5928,-2.944,2.213;-.0569,-2.1412,2.3311;-.3603,-3.2634,1.3179;-3.0357,-1.8645,1.5776;-2.2221,-2.3154,1.9073;-3.7705,-2.1972,2.107;1.4674,-1.2395,-.1782;1.2382,-.9867,.7405;2.2235,-.661,-.4311;-1.829,.6008,1.3084;-2.4071,-.1722,1.4779;-1.5037,.4683,.3962;.0057,-3.525,-.4887;.6686,-2.803,-.5272;.4481,-4.3186,-.8136;3.4588,.6053,-.7124;3.0741,1.181,-1.4088;3.2249,1.0688,.1154;2.1803,2.3681,-2.4855;1.5637,1.8142,-3.0114;.0858,-.4406,-.926;1.6127,2.7271,-1.7822;-1.3892,-.6885,-1.3436; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF51/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1306.0900879588 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0479671226 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.376145 0.000000 3.765984 3.013352 0.000000 2.777800 4.473964 6.196473 0.000000 3.112144 4.037917 6.143513 0.977082 0.000000 2.940450 3.559890 1.779995 5.566648 5.611449 0.000000 3.361755 3.495403 2.211682 5.734343 5.637452 0.981732 0.000000 2.942032 4.403819 6.147700 0.977666 1.536477 5.757121 6.036794 0.000000 1.973999 3.271468 2.282195 4.624322 4.731516 0.972957 1.544333 4.827856 0.000000 3.880081 0.981798 3.028599 4.994108 4.628867 3.990080 4.080688 4.741304 3.776304 0.000000 4.035010 1.547126 2.222689 5.619912 5.347860 3.500030 3.661160 5.390622 3.495012 0.979151 0.000000 4.402991 3.087212 0.986407 6.650925 6.560639 2.762834 3.146960 6.481093 3.177190 2.798286 1.848211 0.000000 5.256621 3.740080 1.557532 7.529828 7.391816 3.220059 3.446075 7.399687 3.829704 3.467653 2.497697 0.965116 0.000000 2.764684 5.886894 4.980678 4.750532 5.435995 3.877494 4.605940 4.852420 3.248649 6.212740 6.072375 5.681349 6.431408 0.000000 1.785956 4.995752 4.461585 3.893898 4.517072 3.386350 4.050308 4.019610 2.596082 5.373328 5.322381 5.162633 5.965485 0.984011 0.000000 3.189175 6.297879 5.548053 4.796866 5.583567 4.654058 5.427501 4.753895 3.988990 6.528589 6.441703 6.140378 6.941686 0.965076 1.547253 0.000000 4.405368 3.674034 3.524180 6.136999 5.774952 2.788807 1.825501 6.584599 3.084748 4.449384 4.244044 4.242688 4.360497 6.111343 5.447353 6.936738 0.000000 3.832501 2.955104 3.543588 5.291655 4.862446 2.893277 2.082099 5.735764 2.900862 3.831850 3.820957 4.208137 4.500146 5.892285 5.117167 6.647216 0.980781 0.000000 4.734412 4.468764 4.345083 6.324109 5.981732 3.312223 2.363102 6.889559 3.531377 5.304161 5.156324 5.129531 5.252296 6.257609 5.642708 7.127963 0.964984 1.546878 0.000000 4.583301 3.034976 5.709674 3.888849 3.392457 6.195749 6.298096 3.392607 5.597309 2.922473 3.864865 5.592779 6.353881 7.085806 6.169619 7.132512 6.454880 5.565648 7.084102 0.000000 4.259013 2.235168 4.834453 4.192314 3.739803 5.482289 5.597435 3.744369 4.981526 1.973127 2.907447 4.659878 5.399229 6.757683 5.853500 6.875520 5.827675 5.001932 6.538696 0.972419 0.000000 4.202915 3.417209 5.782343 3.370434 3.096806 6.158258 6.385673 2.694554 5.468012 3.300963 4.154827 5.717753 6.562238 6.516874 5.640086 6.458860 6.763823 5.884671 7.357562 0.978438 1.542028 0.000000 4.138048 3.418647 6.131664 2.830626 1.871973 5.904976 5.704836 3.101246 5.215990 4.048883 4.901974 6.414862 7.117990 6.803016 5.828076 7.070562 5.368133 4.387938 5.672002 2.745264 3.085038 3.030190 0.000000 4.230807 3.092549 5.941978 3.070891 2.241937 5.981619 5.881893 3.026580 5.315313 3.513752 4.442494 6.085045 6.813187 6.913408 5.939686 7.102545 5.705521 4.735904 6.148225 1.772860 2.213126 2.170807 0.986873 0.000000 5.074460 4.179229 6.975934 3.546967 2.577310 6.759458 6.480732 3.847406 6.105505 4.786132 5.663949 7.234584 7.889173 7.710981 6.742264 7.978194 5.937375 4.969923 6.179823 3.265928 3.720745 3.659077 0.964785 1.565683 0.000000 2.747640 3.120304 3.582530 4.084681 4.307398 4.054788 4.685357 3.532614 3.480615 2.842033 2.963180 3.581020 4.538594 4.281151 3.596592 4.255234 5.838257 5.266482 6.510609 3.587216 3.071369 3.110507 4.873563 4.372572 5.794386 0.000000 2.982275 2.262225 3.189808 4.261492 4.261242 3.899222 4.378601 3.788474 3.428564 1.871545 2.082728 3.083249 4.009889 4.927578 4.162086 5.038758 5.322376 4.720235 6.069920 3.058122 2.353773 2.841129 4.442692 3.885926 5.330987 0.980018 0.000000 3.129979 3.597166 3.209519 4.907478 5.181941 3.827972 4.589286 4.408664 3.419124 3.243756 3.059664 3.156166 4.084023 4.120431 3.602946 4.107631 5.953896 5.526488 6.650897 4.487225 3.875688 4.062934 5.756960 5.288510 6.688019 0.984994 1.565095 0.000000 2.876378 1.822799 3.723148 3.766305 3.249847 3.358824 3.004757 4.101792 2.900311 2.798250 3.195664 4.215565 4.807204 5.478355 4.548759 6.036214 2.751973 1.803992 3.250113 3.861546 3.421192 4.133857 2.757951 3.002843 3.497950 4.057394 3.499992 4.586991 0.000000 3.242057 2.240304 4.614068 3.320203 2.611778 4.286559 3.965093 3.691460 3.728871 3.144320 3.766156 5.025455 5.650721 5.948512 4.982337 6.417316 3.579807 2.600331 3.960219 3.393335 3.182527 3.710865 1.808014 2.193566 2.520890 4.346699 3.807303 5.032504 0.980058 0.000000 1.905253 2.121486 3.499570 3.203563 2.923346 2.896692 2.777577 3.534448 2.218137 2.979684 3.291109 4.093379 4.801111 4.519253 3.579131 5.063383 3.065981 2.246830 3.497492 3.971689 3.556221 4.010319 3.030650 3.247831 3.894849 3.474773 3.123081 3.981469 0.977441 1.548063 0.000000 3.704970 4.418295 6.060358 2.815004 3.118324 6.164574 6.601824 1.856474 5.345012 4.355135 4.982544 6.128185 7.069611 5.410749 4.666869 5.132586 7.350571 6.537029 7.853317 2.827635 3.141699 1.861843 4.034516 3.488189 4.770832 2.730687 3.077827 3.622729 4.859799 4.575009 4.359833 0.000000 3.233386 3.980118 5.248849 3.174296 3.506067 5.452442 5.977054 2.325656 4.687414 3.829861 4.314594 5.292140 6.244005 4.840582 4.121675 4.592144 6.897105 6.158795 7.457666 3.019884 3.022230 2.162134 4.362615 3.810553 5.197211 1.790147 2.287015 2.648612 4.603535 4.516774 4.033984 0.980863 0.000000 4.517844 5.296450 6.802609 3.556560 3.939699 6.968633 7.466909 2.580187 6.160494 5.133911 5.725293 6.808869 7.750830 5.890591 5.252553 5.469447 8.287398 7.488328 8.796301 3.483385 3.858160 2.512079 4.886473 4.306568 5.552231 3.305131 3.760481 4.083648 5.821361 5.531376 5.309242 0.964924 1.558106 0.000000 4.248029 4.673159 2.963701 6.491562 6.788116 3.793048 4.675663 6.091443 3.777583 4.281597 3.698336 2.821490 3.510727 4.417506 4.216987 4.495603 6.277575 6.120534 6.988053 6.129515 5.400552 5.802940 7.315899 6.904007 8.250150 2.766580 3.094540 1.791250 5.660735 6.309593 5.086679 5.388212 4.408639 5.772263 0.000000 3.960353 4.942776 2.934442 6.419759 6.782313 3.328505 4.281285 6.134346 3.333389 4.733274 4.145875 3.094171 3.742004 3.684849 3.617253 3.859862 6.011357 5.933050 6.627184 6.601462 5.901414 6.243599 7.451408 7.160352 8.403636 3.155047 3.562107 2.252193 5.635578 6.340986 4.972167 5.692794 4.736695 6.123380 0.982009 0.000000 4.304173 4.116908 2.180814 6.610000 6.773211 3.371162 4.150293 6.271344 3.521720 3.700898 2.973416 1.881102 2.544797 4.882793 4.563976 5.111358 5.644620 5.534224 6.422304 5.922640 5.097424 5.750447 7.066636 6.658311 7.972963 2.915997 2.926219 2.072150 5.213789 5.925887 4.774834 5.641905 4.683877 6.131711 0.977129 1.535644 0.000000 3.913458 5.653734 3.415721 6.586173 7.013811 2.878477 3.812176 6.545719 2.966378 5.740577 5.176375 4.000371 4.500150 2.794765 3.030703 3.285078 5.634584 5.729177 6.024353 7.614715 6.966901 7.254903 7.850473 7.785364 8.794530 4.341172 4.748530 3.660277 5.795746 6.573101 5.048261 6.591194 5.732394 7.106834 2.808178 1.835056 3.089254 0.000000 3.374299 5.671150 3.888589 5.921240 6.440047 3.072734 3.979273 5.915661 2.862721 5.842647 5.425728 4.536595 5.154910 1.820971 2.175192 2.338928 5.746067 5.729614 6.051468 7.388208 6.842052 6.944555 7.466368 7.455152 8.410872 4.166651 4.693330 3.635917 5.625204 6.314035 4.778298 6.107243 5.318984 6.609572 3.215307 2.291444 3.618210 0.981548 0.000000 0.986910 3.055924 3.482058 3.035260 3.351992 3.132673 3.683835 2.877825 2.276054 3.328466 3.479097 3.934745 4.859071 3.085285 2.192000 3.316122 4.823965 4.237483 5.307959 4.071989 3.677096 3.633531 4.247300 4.107175 5.211117 1.762430 2.098390 2.205258 3.121378 3.473523 2.258493 3.116324 2.465749 3.896577 3.537836 3.434011 3.635405 3.834981 3.408383 0.000000 3.600661 5.038668 2.697036 6.367968 6.679023 1.966467 2.871838 6.412876 2.239354 5.216302 4.624618 3.428772 3.880534 3.081818 3.077310 3.749320 4.693169 4.846494 5.098676 7.279259 6.588415 7.027788 7.347071 7.331095 8.267616 4.281071 4.505148 3.698377 5.090994 5.932421 4.422655 6.583669 5.748835 7.206734 3.009087 2.160003 2.991564 0.972464 1.531910 3.619221 0.000000 0.985283 3.672234 4.639685 1.811736 2.237876 3.845569 4.137042 2.115557 2.880111 4.225587 4.579335 5.220936 6.086741 3.269111 2.312807 3.545062 4.901398 4.203446 5.148681 4.286186 4.170014 3.843532 3.553580 3.729512 4.455763 3.133978 3.366822 3.726238 2.981394 3.043648 2.092441 3.274522 3.061407 4.102984 5.057176 4.839442 5.148412 4.836031 4.214784 1.552909 4.568395 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0855,-.6,-1.3324;-.8419,1.5573,1.0934;2.1651,1.3635,1.1176;-2.5446,-1.2495,-1.9462;-3.0023,-.4281,-1.6807;2.2445,1.2791,-.6586;1.9422,2.1733,-.9284;-2.5905,-1.808,-1.145;1.5417,.6823,-.9694;-.7268,1.2075,2.0035;.2223,1.3506,2.1972;2.0676,1.3205,2.0982;2.6105,2.037,2.4495;2.091,-2.2024,-2.3589;1.3251,-1.6715,-2.0429;1.8697,-3.1163,-2.142;1.0048,3.7075,-1.2444;.1576,3.2265,-1.1309;1.0306,3.962,-2.1749;-3.3313,-.0776,1.6775;-2.4758,.2956,1.9504;-3.1156,-.9792,1.3645;-3.6557,1.0827,-.7892;-3.6587,.721,.1289;-4.5057,1.521,-.917;-.0427,-1.4534,1.2762;-.3149,-.578,1.6228;.9024,-1.5577,1.5333;-1.0442,1.9616,-.6725;-2.0052,1.8206,-.803;-.6311,1.1285,-.9736;-2.4518,-2.5229,.5627;-1.5293,-2.3555,.8506;-2.6803,-3.4052,.8794;2.6386,-1.439,1.9575;3.1068,-1.4156,1.0947;2.5543,-.4941,2.1918;3.886,-1.0822,-.533;3.3194,-1.5514,-1.1829;.0553,-.9478,-.4093;3.5829,-.1604,-.5975;-.8003,-.8266,-1.6996; 0.3801146 0.2639152 0.2386215 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 7.68D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 871 865 867 871 871 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75375996762 -1070.78078087476 -0.027020907147 -1070.78089539439 -0.000114519625 -1070.78091626237 -0.000020867979 -1070.78092695848 -0.000010696117 -1070.78092704772 -0.000000089237 -1070.78092706812 -0.000000020402 -1070.78092706864 -0.000000000517 -1070.78092707 8 1.066968061829e+03 -5.141367922807e+03 1.697564078177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.94557 1.96274 1.98253 1.99515 2.02737 2.04136 2.05707 2.06500 2.09934 2.11022 2.12524 2.14683 2.15879 2.17034 2.17553 2.19373 2.21005 2.22416 2.23503 2.23806 2.26122 2.26895 2.27238 2.29339 2.30200 2.32171 2.33112 2.34018 2.36043 2.37614 2.39592 2.43404 2.69864 2.71741 2.72398 2.73041 2.73694 2.74430 2.75717 2.77488 2.78312 2.78452 2.79381 2.79993 2.81752 2.82593 2.84029 2.86041 2.88432 2.89551 2.90805 2.93680 2.97505 2.97795 3.00318 3.02589 3.05804 3.07392 3.09033 3.11826 3.13637 3.14864 3.15241 3.16010 3.17038 3.17327 3.19886 3.21363 3.22421 3.22619 3.23240 3.24062 3.24458 3.25420 3.26794 3.27295 3.28755 3.30191 3.30619 3.30966 3.31741 3.32510 3.34115 3.34641 3.35602 3.36050 3.37113 3.37895 3.38769 3.39744 3.40319 3.41278 3.41525 3.42239 3.43327 3.43952 3.45098 3.45604 3.46068 3.46690 3.47251 3.47698 3.48205 3.48728 3.48871 3.49522 3.50322 3.50380 3.51453 3.51966 3.52544 3.53207 3.53746 3.54206 3.55326 3.56038 3.56709 3.56959 3.57825 3.58644 3.59501 3.60509 3.60836 3.61270 3.62924 3.64191 3.65440 3.68007 3.70513 3.75874 3.80265 3.83113 3.83653 3.85307 3.88649 3.91670 3.92658 3.94920 3.95864 3.97248 3.98451 4.00196 4.01360 4.02937 4.05335 4.05360 4.06502 4.07362 4.07744 4.11833 4.12949 4.13862 4.14526 4.14925 4.15883 4.17266 4.17460 4.17721 4.18365 4.20477 4.20772 4.21705 4.22246 4.24234 4.25820 4.26182 4.27419 4.28766 4.29961 4.31467 4.31807 4.33193 4.33676 4.34271 4.34895 4.36204 4.37120 4.37598 4.38564 4.39062 4.41282 4.42366 4.43515 4.44870 4.45650 4.49174 4.64392 4.64670 4.65624 4.66020 4.66421 4.73196 4.74028 4.74593 4.76965 4.77452 4.79191 4.79594 4.80754 4.82552 4.83589 4.85661 4.86161 4.86898 4.89090 4.89984 4.91275 4.91847 4.92104 4.93603 4.95058 4.95348 5.00349 5.01648 5.02285 5.02595 5.02693 5.03557 5.03901 5.04557 5.07013 5.08742 5.12081 5.14863 5.15330 5.16180 5.16665 5.17134 5.19060 5.19247 5.19678 5.20439 5.21967 5.22644 5.23371 5.24277 5.24660 5.24994 5.25170 5.25950 5.26946 5.27497 5.27889 5.28478 5.29510 5.30126 5.31131 5.31659 5.31890 5.32139 5.33319 5.33964 5.35022 5.35403 5.35850 5.36278 5.36618 5.36841 5.37855 5.38942 5.39191 5.39815 5.40662 5.41285 5.41648 5.42721 5.43736 5.44106 5.44481 5.45129 5.45880 5.46306 5.46614 5.46804 5.47934 5.49569 5.50336 5.51644 5.53448 5.53808 5.55215 5.55876 5.56411 5.57606 5.58711 5.59246 5.59905 5.60087 5.60325 5.60903 5.61131 5.61799 5.62040 5.63002 5.63253 5.63962 5.65072 5.65693 5.65887 5.66435 5.68757 5.69458 5.70362 5.71142 5.72688 5.74354 5.74835 5.76557 5.76956 5.77519 5.79289 5.80662 5.81666 5.82468 5.83335 5.86896 5.88473 5.89118 5.89972 5.90936 5.92219 5.93898 5.96211 5.97778 6.00231 6.03186 6.94807 6.95360 6.96245 6.97835 6.98440 6.99182 6.99605 7.00243 7.00533 7.01041 7.01315 7.02121 7.02954 7.03384 7.03739 7.04651 7.06054 7.07081 7.08172 7.08845 7.10158 7.10609 7.11584 7.13320 7.13604 7.14649 7.16649 7.19517 14.35038 14.36040 14.36548 14.36722 14.37122 14.37298 14.37756 14.38169 14.38215 14.38612 14.38821 14.38978 14.39066 14.39685 14.39782 14.40346 14.40531 14.41127 14.41856 14.42093 14.42891 14.43439 14.44093 14.44648 14.45497 14.45630 14.45862 14.46656 14.47221 14.47386 14.47783 14.48677 14.49370 14.50529 14.51106 14.51659 14.52249 14.52745 14.53880 14.54575 14.56105 14.58906 14.67361 14.67537 14.67843 14.67935 14.68279 14.69122 14.69620 14.69935 14.70329 14.70872 14.71908 14.72269 14.73853 14.78356 15.06367 15.06679 15.06883 15.07184 15.07227 15.08442 15.08919 15.09196 15.09400 15.10197 15.10914 15.11469 15.11978 15.14150 50.00846 50.02014 50.03171 50.03304 50.04923 50.05412 50.06289 50.06716 50.07378 50.08717 50.09190 50.11794 50.12173 50.15912 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.973569 0.418215 0.472711 -0.799196 0.384533 -0.756186 0.433625 0.386939 0.356216 -0.834349 0.400299 -0.756827 0.307139 -0.795086 0.496149 0.288063 -0.772560 0.454693 0.289732 -0.759036 0.355468 0.401630 -0.741983 0.434745 0.329513 -0.855343 0.393965 0.440754 -0.799134 0.404806 0.401290 -0.705846 0.395281 0.322476 -0.808112 0.411619 0.371787 -0.762061 0.436885 0.552340 0.321128 0.457288 -0.00000 -5.5118 1.7924 -0.8457 5.8573 -113.6646 -83.6837 -111.9156 12.6658 6.8703 -7.6852 -10.5766 19.4043 -8.8277 12.6658 6.8703 -7.6852 -156.9652 -75.5872 2.5975 -34.5464 78.2680 -0.1937 16.8006 61.3632 -19.8211 46.8184 -3413.0035 -1638.2754 -1525.1557 87.8351 214.2584 88.1913 -68.3975 45.2697 -95.9036 -723.5221 -924.7299 -452.5061 -38.3958 -60.1594 107.1959 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7809271 RMSD=6.272e-09 Dipole=-1.7224155,-1.1024,1.0622572 Quadrupole=-0.5080916,9.2833494,-8.7752578,-5.9379303,-1.4337988,13.5975369 PG=C01 [X(H28O14)] 0 -0.7109659531 0.0232234268 -1.2781550051 0 -0.2592812129 0.0690953287 2.0673246598 0 1.5080245714 2.1894892271 0.8586674721 0 -2.3821080599 -2.192348551 -1.1569314774 0 -2.7540820824 -2.0916185877 -0.2590577631 0 0.2737625181 2.632056645 -0.3451243374 0 -0.4342974851 3.0249751436 0.209909966 0 -1.6038630792 -2.7681873534 -1.0206434471 0 -0.1199802774 1.81449464 -0.6961290392 0 0.6096200741 -0.2842486931 2.3573007283 0 1.2269355431 0.4656024051 2.2332759436 0 2.1936328255 1.8496785528 1.4811378087 0 2.4825423702 2.6118852862 1.9978790163 0 0.2592703408 0.7826333629 -3.7531129451 0 -0.1365017373 0.4611714728 -2.911504216 0 0.6440916622 -0.0006952873 -4.1650365796 0 -1.7740568143 3.3504291434 1.4063952159 0 -1.9792537504 2.3925467637 1.4542095176 0 -2.5431692803 3.7550915779 0.9869817061 0 -0.5928340458 -2.9439740109 2.2130390256 0 -0.0568937574 -2.1412091431 2.3310852835 0 -0.3602851482 -3.2633988525 1.3179242129 0 -3.0356872338 -1.8645316878 1.5776274679 0 -2.2220757607 -2.315373543 1.9073180729 0 -3.7704647125 -2.1971732745 2.107025454 0 1.4674078272 -1.2394632249 -0.1782302058 0 1.2381934558 -0.986686402 0.7404648505 0 2.2235026896 -0.6610404895 -0.4311331865 0 -1.8289676322 0.600751353 1.3083641494 0 -2.4071365762 -0.1722290499 1.4778815587 0 -1.5037235032 0.468304652 0.3961884075 0 0.0057315267 -3.5250127155 -0.4887440279 0 0.6685673205 -2.8030254688 -0.5271619135 0 0.448125265 -4.3186232048 -0.8136277225 0 3.458793935 0.6052622216 -0.7123981888 0 3.0741258159 1.1809882157 -1.4087547378 0 3.2248646847 1.0688245201 0.1153511838 0 2.180277677 2.3680534237 -2.4854823312 0 1.5637130232 1.8142256819 -3.011371365 0 0.0858217982 -0.4405532126 -0.9259739705 0 1.6127456735 2.7271281965 -1.7821625708 0 -1.3891720258 -0.6884862402 -1.3436458703