Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OBF3OH CONF7 gas EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 91 91 592 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(BF3H29O15)] C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 307.7972096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4587,.9011,-1.5294;1.0761,.0423,-2.4642;1.1286,2.1231,-1.4814;-.8697,1.1514,-2.0081;.4213,.3128,-.2072;-3.7249,1.898,-.3996;3.4848,-1.7288,-.0468;-.4618,-2.7481,-2.4485;.0739,-2.0864,-2.8954;.5961,2.579,3.1724;-.1548,2.3745,2.5878;-.0713,-2.7829,-1.5507;.414,2.0652,3.9633;-2.9992,2.5303,-.2268;-2.3945,2.427,-.9684;3.1139,-2.1569,.7585;3.0806,-1.4464,1.4064;-.1063,-.5266,3.5411;.7384,-.3922,3.092;-.7225,.0266,3.0444;-2.5274,-1.1136,-1.7524;-1.914,-1.8157,-2.0654;-2.026,-.2991,-1.8953;3.9152,-.7426,-1.4271;3.0995,-.6414,-1.9275;4.0673,.147,-1.0489;-1.3759,1.2888,1.5394;-2.0137,1.8414,1.026;-.7305,.9729,.8635;.5184,-2.3398,.0635;1.4667,-2.4167,.3294;-.0367,-2.6327,.8274;-2.9841,-1.1054,.9431;-2.4961,-.3188,1.2345;-2.7319,-1.2156,-.0017;2.2085,.6892,1.8337;1.6187,.5827,1.0568;1.8381,1.4533,2.3149;-1.0984,-2.8595,2.1467;-1.8949,-2.4194,1.8001;-.7487,-2.2313,2.7985;3.9334,1.7501,-.2086;3.1975,2.1372,-.6946;3.5247,1.4539,.6215;-4.8534,.4693,-.6287;-4.5344,-.0748,.108;.3809,-.6771,-.1838;-4.5091,-.0058,-1.393; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521606/Gau-424955.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521606/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF7/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 14H2OBF3OH CONF7 gas 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 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 23 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 27 22 23 35 25 26 42 28 29 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4115 1.3944 1.434 1.4477 1.8584 1.7054 1.7618 0.991 0.9779 1.835 0.9845 1.7502 0.9616 0.9797 1.7677 0.9735 0.9605 1.8828 1.9414 1.7748 0.9624 1.7365 0.9621 1.7219 0.9661 0.9657 1.9672 2.0701 0.9835 0.9671 1.7655 0.9623 0.9786 1.8149 0.9879 0.9865 0.9878 0.9886 1.6866 1.7086 0.9705 0.9841 1.9098 0.9812 0.9761 1.9459 0.9738 0.9704 0.9631 0.9715 0.9698 0.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 1 29 29 37 9 9 12 11 11 13 10 8 6 6 15 7 7 17 19 19 20 18 22 22 23 8 7 7 25 11 11 11 20 20 28 14 12 12 12 31 31 32 34 34 35 37 37 38 10 32 32 40 33 18 26 26 43 36 6 6 46 1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 11 12 14 14 14 16 16 16 18 18 18 20 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 33 33 33 36 36 36 38 39 39 39 40 41 42 42 42 44 45 45 45 3 4 5 4 5 5 23 29 37 47 37 47 47 12 22 22 13 38 38 27 30 15 28 28 17 31 31 20 41 41 27 23 35 35 21 25 26 26 20 28 29 28 29 29 27 31 32 47 32 47 47 35 40 40 38 44 44 36 40 41 41 39 39 43 44 44 42 46 48 48 110.2345 106.8758 111.6503 107.672 109.695 110.6043 114.8284 115.6929 125.1301 115.3708 87.0977 110.1333 99.4311 103.1974 101.27 98.4851 103.6433 96.2997 100.3849 157.9749 163.1609 105.1166 106.9787 99.0168 104.0497 102.8347 104.2495 103.83 103.3322 95.3856 157.6234 103.3437 110.2817 104.7924 163.316 105.1209 104.226 103.7167 75.5149 111.9547 97.907 157.3336 95.5325 104.2121 164.4391 122.9808 116.2396 94.9131 107.9398 101.2163 111.0751 104.4888 97.8271 101.9859 104.308 87.4736 104.8411 160.5551 99.9886 102.0541 103.9616 159.5746 158.7746 100.2398 99.0593 103.435 159.4869 98.0306 105.2644 102.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 14 16 4 24 5 16 30 21 5 5 14 16 4 24 5 16 30 21 5 5 6 7 23 26 29 31 32 35 37 47 6 7 23 26 29 31 32 35 37 47 45 24 21 42 27 30 39 33 36 30 45 24 21 42 27 30 39 33 36 30 2 4 6 1 15 2 6 5 7 17 2 4 6 1 15 2 6 5 7 17 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.9094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.4886 183.372 168.0505 184.7918 170.134 170.7454 182.953 182.2671 170.3916 172.3164 174.9456 188.0224 172.7376 177.9793 189.1026 183.7762 167.2751 186.322 177.1498 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 15 15 28 28 17 17 31 31 9 22 9 12 13 38 11 13 10 10 10 8 8 8 6 15 7 7 7 17 17 17 19 41 19 20 18 18 18 23 35 22 22 23 23 7 7 25 25 11 20 29 12 12 31 31 47 47 34 35 37 44 37 38 32 41 32 40 26 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 11 11 11 12 12 12 14 14 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 21 21 24 24 24 24 27 27 27 30 30 30 30 30 30 33 33 36 36 36 36 39 39 39 39 42 42 4 4 4 5 5 5 5 5 5 5 5 5 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 45 45 45 45 24 24 24 24 12 12 22 22 11 11 38 38 27 27 27 30 30 30 28 28 30 30 30 30 30 30 20 20 41 41 27 27 27 22 22 33 33 33 33 42 42 42 42 28 28 28 39 39 39 39 39 39 40 40 38 38 44 44 40 40 41 41 44 44 23 23 23 29 37 47 29 37 47 29 37 47 22 35 11 20 28 11 20 28 11 20 28 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 46 48 46 48 25 26 25 26 30 30 21 21 27 27 36 36 20 28 29 31 32 47 27 27 12 32 47 12 32 47 27 27 39 39 11 28 29 8 8 34 40 34 40 43 44 43 44 14 14 14 40 41 40 41 40 41 39 39 10 10 42 42 33 33 18 18 36 36 70.8863 -170.6906 -50.8454 -159.9185 94.4285 -29.3095 77.5799 -28.0731 -151.8111 -41.0429 -146.6958 89.5662 -43.4254 70.0061 -102.3588 -178.0468 13.5486 25.6255 -50.0626 141.5328 124.2856 48.5976 -119.8071 -22.8515 102.3194 -145.0041 115.0696 -119.7595 -7.083 -156.8689 -31.698 80.9785 90.2818 -15.4081 -28.8062 -134.4962 -138.5105 115.7995 107.9447 4.2389 5.9332 -97.7727 -102.3765 4.9059 3.904 111.1863 57.2104 -46.5545 -49.4555 55.9175 -58.113 44.2097 -34.9562 70.2024 28.1126 -174.453 -65.5943 -117.187 105.9898 -10.4177 73.6644 -35.2728 40.4318 -171.482 -57.5626 147.1286 -64.7852 49.1342 5.4497 -99.7238 -69.7249 35.8854 -69.7742 177.6794 26.9865 32.796 -78.7593 107.7677 4.5122 -3.9896 -107.2451 -115.1009 -10.6779 -8.2441 96.1789 131.3928 -123.2148 26.6135 -52.1265 -157.8422 159.8279 54.1123 51.472 -54.2437 -36.0471 70.6527 50.7674 141.9432 -3.4547 -107.5904 -44.2878 60.9182 51.3662 -52.2757 -63.1581 39.7371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 592 A 916 611 2121.9001707669 48 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= 592 RedAO= T EigKep= 7.71D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 38 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00275 0.00315 0.00358 0.00438 0.00523 0.00580 0.00626 0.00669 0.00706 0.00768 0.00851 0.00892 0.00961 0.01013 0.01099 0.01220 0.01307 0.01520 0.01678 0.01846 0.01889 0.02099 0.02248 0.02441 0.02702 0.02799 0.03113 0.03173 0.03512 0.03567 0.03649 0.03720 0.03837 0.03953 0.04182 0.04261 0.04413 0.04471 0.04621 0.04848 0.04874 0.05167 0.05233 0.05268 0.05534 0.05600 0.05738 0.05858 0.05955 0.06070 0.06144 0.06254 0.06284 0.06443 0.06571 0.06627 0.06777 0.06828 0.06859 0.06911 0.07090 0.07229 0.07311 0.07367 0.07548 0.07747 0.07825 0.07913 0.08146 0.08340 0.08704 0.09042 0.09074 0.09184 0.09367 0.09625 0.09950 0.10156 0.10340 0.10869 0.11091 0.11339 0.11409 0.11524 0.11953 0.12638 0.13197 0.13541 0.14566 0.14948 0.15695 0.15901 0.16178 0.17275 0.18103 0.18946 0.19546 0.20374 0.20932 0.21423 0.23441 0.36770 0.38468 0.40806 0.43029 0.43154 0.44851 0.46571 0.47277 0.48392 0.48538 0.49079 0.49298 0.49874 0.50157 0.50625 0.51128 0.51328 0.51871 0.52120 0.52350 0.52740 0.53137 0.53468 0.53695 0.53836 0.54269 0.54639 0.54934 0.55116 0.55161 0.55167 0.55298 0.55884 0.61483 0.69974 4.62745 -1.54231936e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 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0.000008 0.001387 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.669953e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 23 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 27 22 23 35 25 26 42 28 29 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4281 1.4058 1.4466 1.4429 1.8229 1.7015 1.748 0.9892 0.9801 1.8671 0.9842 1.7998 0.9672 0.9798 1.8091 0.9806 0.9623 1.8789 1.8539 1.82 0.9684 1.7676 0.9678 1.7743 0.9716 0.9695 1.9154 2.0263 0.9845 0.9724 1.8303 0.9681 0.9798 1.8491 0.9882 0.9906 0.9859 0.9874 1.73 1.7583 0.9738 0.9821 1.915 0.9851 0.9782 1.9914 0.9762 0.9755 0.9697 0.9731 0.9714 0.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 1 29 29 37 9 9 12 11 11 13 10 8 6 6 15 7 7 17 19 19 20 18 22 22 23 8 7 7 25 11 11 11 20 20 28 14 12 12 12 31 31 32 34 34 35 37 37 38 10 32 32 40 33 18 26 26 43 36 6 6 46 1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 11 12 14 14 14 16 16 16 18 18 18 20 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 33 33 33 36 36 36 38 39 39 39 40 41 42 42 42 44 45 45 45 3 4 5 4 5 5 23 29 37 47 37 47 47 12 22 22 13 38 38 27 30 15 28 28 17 31 31 20 41 41 27 23 35 35 21 25 26 26 20 28 29 28 29 29 27 31 32 47 32 47 47 35 40 40 38 44 44 36 40 41 41 39 39 43 44 44 42 46 48 48 110.0038 107.2697 111.0689 107.6314 110.2189 110.5468 112.9413 116.3092 122.1571 114.8714 86.2086 111.6989 101.8218 102.8713 101.547 100.5527 104.7927 97.863 111.825 161.8453 160.3265 105.1591 109.2004 99.6644 104.2869 101.8362 106.7741 103.6304 110.5624 100.1407 158.038 102.7573 111.2431 106.0306 158.8155 107.4117 101.3741 103.6604 75.2293 111.7465 99.5481 160.419 93.025 103.3929 161.3359 125.5593 119.5916 90.371 107.4082 98.2902 110.124 104.1247 98.2738 102.4496 104.3221 87.0363 102.589 159.3822 101.1026 99.7763 103.5404 159.4297 160.5477 98.2159 101.0238 103.2406 155.8757 99.1254 102.2394 101.5759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 14 16 4 24 5 16 30 21 5 5 14 16 4 24 5 16 30 21 5 6 7 23 26 29 31 32 35 37 47 6 7 23 26 29 31 32 35 37 45 24 21 42 27 30 39 33 36 30 45 24 21 42 27 30 39 33 36 2 4 6 1 15 2 6 5 7 17 2 4 6 1 15 2 6 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.0048 182.9411 166.0527 184.2499 166.5899 169.4629 184.0163 180.8815 169.7394 169.4499 175.774 188.2842 169.7746 179.5564 189.838 185.8402 167.2853 187.3007 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 15 15 28 28 17 17 31 31 9 22 9 12 13 38 11 13 10 10 10 8 8 8 6 15 7 7 7 17 17 17 19 41 19 20 18 18 18 23 35 22 22 23 23 7 7 25 25 11 20 29 12 12 31 31 47 47 34 35 37 44 37 38 32 41 32 40 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 11 11 11 12 12 12 14 14 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 21 21 24 24 24 24 27 27 27 30 30 30 30 30 30 33 33 36 36 36 36 39 39 39 39 42 4 4 4 5 5 5 5 5 5 5 5 5 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 45 45 45 45 24 24 24 24 12 12 22 22 11 11 38 38 27 27 27 30 30 30 28 28 30 30 30 30 30 30 20 20 41 41 27 27 27 22 22 33 33 33 33 42 42 42 42 28 28 28 39 39 39 39 39 39 40 40 38 38 44 44 40 40 41 41 44 23 23 23 29 37 47 29 37 47 29 37 47 22 35 11 20 28 11 20 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-125.9217 20.3046 -47.3183 -152.2306 154.2412 49.3288 50.7203 -54.192 -37.2831 69.2544 39.9618 130.0959 -2.0924 -106.1114 -46.85 56.1674 54.9562 -49.077 -64.5849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0612733709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4587,.9011,-1.5294;1.0761,.0424,-2.4642;1.1286,2.1231,-1.4814;-.8697,1.1514,-2.0081;.4213,.3128,-.2072;-3.7249,1.898,-.3996;3.4848,-1.7288,-.0468;-.4618,-2.7481,-2.4485;.0739,-2.0864,-2.8954;.5961,2.579,3.1724;-.1548,2.3745,2.5878;-.0713,-2.7829,-1.5507;.414,2.0651,3.9633;-2.9992,2.5303,-.2269;-2.3945,2.4271,-.9684;3.1139,-2.1569,.7585;3.0806,-1.4464,1.4064;-.1063,-.5266,3.5411;.7384,-.3922,3.092;-.7225,.0266,3.0444;-2.5275,-1.1136,-1.7524;-1.914,-1.8157,-2.0654;-2.026,-.2991,-1.8953;3.9152,-.7426,-1.4271;3.0995,-.6414,-1.9275;4.0673,.147,-1.0489;-1.3759,1.2888,1.5394;-2.0137,1.8414,1.026;-.7304,.9729,.8635;.5184,-2.3398,.0636;1.4667,-2.4167,.3294;-.0367,-2.6327,.8274;-2.9841,-1.1054,.9431;-2.4961,-.3188,1.2345;-2.732,-1.2156,-.0017;2.2085,.6892,1.8337;1.6187,.5827,1.0567;1.8381,1.4533,2.3149;-1.0984,-2.8595,2.1467;-1.8949,-2.4194,1.8002;-.7487,-2.2313,2.7985;3.9334,1.7501,-.2086;3.1975,2.1372,-.6946;3.5247,1.4539,.6215;-4.8534,.4693,-.6287;-4.5344,-.0748,.108;.3809,-.6771,-.1838;-4.5092,-.0058,-1.393; 0.000000 1.411494 0.000000 1.394356 2.301727 0.000000 1.434007 2.285578 2.283545 0.000000 1.447708 2.365583 2.323939 2.369258 0.000000 4.446658 5.545735 4.977647 3.361119 4.443064 0.000000 4.274562 3.844832 4.737808 5.577075 3.684939 8.078199 0.000000 3.874096 3.186221 5.214671 3.945408 3.895252 6.035876 4.731045 0.000000 3.307400 2.392023 4.564105 3.487220 3.619903 6.044438 4.458312 0.961576 0.000000 4.994185 6.199697 4.706316 5.570014 4.072790 5.647507 6.104481 7.816146 7.671844 0.000000 4.415734 5.698786 4.274128 4.809294 3.520521 4.679372 6.084816 7.190243 7.072287 0.973456 0.000000 3.721961 3.183238 5.051011 4.040425 3.410453 6.048456 4.002317 0.979708 1.521387 7.176536 6.613042 0.000000 5.614888 6.770688 5.491658 6.175804 4.523622 6.016033 6.316997 8.065073 8.024496 0.960536 1.520313 7.358148 0.000000 4.038381 5.272939 4.333417 3.099926 4.076519 0.977893 7.759853 6.263880 6.154640 4.948168 4.004617 6.209295 5.424364 0.000000 3.283903 4.468663 3.573161 2.243531 3.602542 1.540607 7.258550 5.719106 5.493401 5.110158 4.202999 5.734065 5.686842 0.962449 0.000000 4.651455 4.401721 5.222698 5.870934 3.779148 8.034424 0.984519 4.839456 4.753711 5.881702 5.879147 3.983701 5.948568 7.766043 7.371375 0.000000 4.583044 4.606085 4.989057 5.832009 3.573546 7.794939 1.534572 5.394801 5.287319 5.049235 5.144211 4.523869 5.096969 7.446234 7.114780 0.962143 0.000000 5.297960 6.146997 5.811324 5.847473 3.877222 5.873843 5.216720 6.398215 6.625298 3.205344 3.054200 5.569398 2.676986 5.649064 5.856297 4.557446 3.944535 0.000000 4.807081 5.583316 5.233930 5.565911 3.388467 6.111983 4.379593 6.139022 6.257834 2.975648 2.950725 5.284403 2.627334 5.790116 5.852320 3.768566 3.072187 0.966103 0.000000 4.804189 5.794812 5.320206 5.178337 3.458774 4.937342 5.508017 6.159476 6.354579 2.875757 2.458397 5.425115 2.508321 4.706745 4.965948 4.971010 4.395050 0.965664 1.520487 0.000000 3.609120 3.850755 4.890378 2.818469 3.621844 3.511903 6.279680 2.724532 3.003333 6.902588 6.052527 2.976527 7.171129 3.978446 3.628841 6.262416 6.445088 5.850443 5.886733 5.250428 0.000000 3.646645 3.542871 5.011211 3.146044 3.665756 4.454890 5.764477 1.767731 2.171151 7.283519 6.504245 2.143777 7.538312 4.842153 4.408577 5.776750 6.093966 6.030195 5.971630 5.560976 0.983534 0.000000 2.783532 3.172241 3.998673 1.858396 3.035444 3.154437 5.985832 2.958124 2.933319 6.390719 5.545054 3.179453 6.772484 3.425863 2.902878 6.075622 6.188349 5.769956 5.702957 5.119220 0.967132 1.530276 0.000000 3.828793 3.122881 3.997534 5.178794 3.848292 8.148588 1.750206 4.921763 4.326349 6.573028 6.511577 4.480021 7.014129 7.743532 7.075976 2.723826 3.036552 6.395507 5.535045 6.488035 6.461532 5.961436 5.976133 0.000000 3.084057 2.202199 3.424287 4.355996 3.323026 7.440080 2.206356 4.170410 3.489805 6.530448 6.330379 3.844714 7.017002 7.081410 6.365445 3.084070 3.429759 6.340027 5.552615 6.306634 5.649409 5.150996 5.137001 0.962329 0.000000 3.717743 3.310799 3.567621 5.128614 3.745566 8.012857 2.205125 5.554610 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4797,-1.2049,-1.2704;1.0211,-2.3892,-.684;1.254,-.8199,-2.3788;-.8444,-1.5313,-1.753;.4177,-.1314,-.3083;-3.6105,.1213,-2.0013;3.4257,-.6267,1.5675;-.519,-3.1906,1.6957;.0339,-3.3106,.9112;.7255,3.6573,-1.6278;-.0779,3.1102,-1.4983;-.1282,-2.3982,2.1191;.544,4.4759,-1.1556;-2.8482,.4705,-2.5088;-2.2245,-.2679,-2.569;3.0969,.0803,2.1681;3.0521,.868,1.6076;.0322,3.115,1.544;.8891,2.7649,1.2488;-.567,2.8985,.8132;-2.5792,-1.9145,.3956;-2.0178,-2.4769,.9768;-2.0379,-1.8281,-.4075;3.7539,-1.8089,.2507;2.9063,-2.2008,-.0046;3.9672,-1.2118,-.4963;-1.2859,1.8937,-.7929;-1.9158,1.5633,-1.4789;-.679,1.1241,-.649;.4813,-.6975,2.3391;1.4248,-.4375,2.4584;-.0701,-.0415,2.8297;-2.9877,.7088,1.2729;-2.4795,1.2271,.6239;-2.7503,-.2232,1.0742;2.2594,1.8687,-.0864;1.6401,1.1154,-.2255;1.9342,2.5645,-.6922;-1.1323,1.2529,3.3662;-1.9238,1.085,2.8201;-.7062,2.0108,2.9239;3.8796,.1326,-1.7628;3.0822,-.1657,-2.2267;3.5586,.876,-1.2232;-4.7915,-.4836,-.6877;-4.5801,.1531,.0146;.3599,-.4215,.6356;-4.3474,-1.2849,-.3647; 0.2502132 0.1887993 0.1782364 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= 603 602 603 603 603 MxSgAt= 48 MxSgA2= 48. 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= 592 RedAO= T EigKep= 7.68D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 604 603 603 603 604 MxSgAt= 48 MxSgA2= 48. 1 -5.03494506e-01 6.25551135e-01 -1.63023481e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 -0.000697949 -0.001235994 0.003396486 0.005484937 -0.008021782 -0.003401517 0.006795760 0.006581005 0.001967096 -0.009661803 0.001299773 -0.000273344 0.000418613 -0.001483130 0.002968834 -0.002326830 -0.000645971 -0.001349165 0.001541452 0.000710290 -0.001075033 -0.002430992 -0.001942090 -0.000820769 0.002871345 0.003189809 -0.002112927 0.003536915 0.001240569 -0.000907554 -0.003783211 -0.001077750 -0.002119196 0.001609456 -0.000239418 0.002031549 -0.001132810 -0.000995820 0.003451886 -0.000644215 0.001844171 0.003138202 0.003434209 -0.000756019 -0.004368470 -0.000394399 -0.003039261 -0.000028205 0.000066887 0.003743051 0.003001204 -0.001081126 -0.003592175 0.002637049 0.004308432 0.001523686 -0.001999821 -0.002627085 0.003781233 -0.002951097 -0.004538246 -0.000956481 0.001874192 0.000060826 -0.001182355 -0.001000901 0.003167557 0.004327775 -0.001468908 0.002196986 -0.002987891 0.000635246 -0.004904033 0.001275519 -0.003582296 0.001017115 0.002570396 0.000307670 -0.000449636 -0.000687405 0.004278048 0.000036655 0.000223653 0.000845678 0.002127072 -0.000982958 -0.002719847 -0.000435274 -0.001410718 -0.001218268 -0.000337004 -0.001034388 0.000451593 0.000748441 -0.000899294 0.000148391 -0.002137398 -0.002143326 0.001426480 0.002099904 0.002998345 0.001349136 -0.000266251 0.000331701 -0.001804989 0.002707156 -0.002753183 0.001167279 -0.002727898 0.000148597 -0.003008787 -0.000258783 0.001632490 0.000671794 0.000413185 -0.003162955 -0.000153658 -0.002989636 0.001541840 -0.000658693 0.000691786 0.001989141 0.002809079 0.003451578 -0.001492539 -0.001067975 -0.004639931 0.002674064 -0.002691019 -0.001574969 -0.000601310 0.003814311 -0.001467902 0.003385282 0.000562554 0.001051328 -0.002965351 0.002993420 -0.000043403 0.002047178 -0.001801955 0.001713189 -0.002770002 -0.003342785 0.009661803 0.002584445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.39303470084 -1471.39303558124 -0.000000880407 -1471.39303556415 0.000000017098 -1471.39303560417 -0.000000040026 -1471.39303560437 -0.000000000201 -1471.39303560450 -0.000000000126 -1471.39303560 6 1.466801659110e+03 -7.782507167758e+03 2.705671009010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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) PT76455S Tue Nov 5 19:41:23 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.053835 -0.464529 -0.406220 -0.434855 -1.102454 0.418322 0.382305 -0.604339 0.256187 -0.625266 0.368161 0.359262 0.257655 -0.687471 0.281658 -0.649985 0.278560 -0.587005 0.296932 0.309882 -0.763761 0.442088 0.262995 -0.648438 0.270134 0.368164 -0.985258 0.489068 0.421523 -1.022845 0.472860 0.476950 -0.746481 0.347698 0.374165 -0.899395 0.425176 0.442866 -0.701433 0.372066 0.334595 -0.630927 0.280522 0.359838 -0.596114 0.311219 0.555511 0.286576 -1.00000 -24.55970 -24.55879 -24.55213 -19.05322 -19.04684 -19.04518 -19.04105 -19.04035 -19.03783 -19.03770 -19.03740 -19.03073 -19.02901 -19.02821 -19.02784 -19.02328 -19.02223 -19.02179 -6.76914 -1.11020 -1.06867 -1.06644 -0.95210 -0.94264 -0.93714 -0.93523 -0.93288 -0.93031 -0.92550 -0.92428 -0.92266 -0.91884 -0.91464 -0.91205 -0.90832 -0.90484 -0.89819 -0.49250 -0.46809 -0.46144 -0.45707 -0.45503 -0.45147 -0.44849 -0.44730 -0.44433 -0.44359 -0.43788 -0.43721 -0.43533 -0.43090 -0.43026 -0.42508 -0.41340 -0.40751 -0.36635 -0.35076 -0.34831 -0.34067 -0.33600 -0.33026 -0.32767 -0.32612 -0.32088 -0.31787 -0.31481 -0.31451 -0.30827 -0.30305 -0.30055 -0.29871 -0.29334 -0.28374 -0.28230 -0.28135 -0.26680 -0.25340 -0.24854 -0.24313 -0.24141 -0.24000 -0.23809 -0.23628 -0.23373 -0.23308 -0.22822 -0.22702 -0.22227 -0.22058 -0.21639 -0.21336 0.07403 0.09803 0.10461 0.11392 0.12860 0.14189 0.14294 0.15243 0.15518 0.17056 0.18318 0.18479 0.18841 0.19522 0.19655 0.20006 0.20200 0.21393 0.21783 0.22797 0.22865 0.23211 0.23381 0.23610 0.24169 0.24364 0.25034 0.25243 0.25405 0.25873 0.26084 0.26967 0.27204 0.27690 0.27838 0.28146 0.28415 0.28605 0.29164 0.29393 0.29855 0.30018 0.30242 0.30487 0.30776 0.31035 0.31198 0.31454 0.31988 0.32406 0.32789 0.32889 0.33193 0.33519 0.33578 0.33947 0.34242 0.34457 0.34714 0.34851 0.35021 0.35408 0.35471 0.35742 0.36316 0.36447 0.36682 0.36894 0.37549 0.37612 0.38095 0.38695 0.39124 0.39455 0.39710 0.41030 0.42073 0.42954 0.43801 0.44343 0.45107 0.45324 0.46026 0.47128 0.47972 0.48193 0.49555 0.50279 0.51454 0.52143 0.53353 0.53566 0.54594 0.54920 0.56009 0.56303 0.57151 0.57758 0.58331 0.58708 0.59375 0.59779 0.60430 0.61010 0.61561 0.61689 0.61960 0.62130 0.62949 0.63678 0.63953 0.64777 0.65384 0.65929 0.66556 0.66713 0.67471 0.68027 0.68345 0.68747 0.69896 0.70572 0.70851 0.71240 0.72100 0.72439 0.73123 0.73853 0.73930 0.74358 0.74892 0.75051 0.76366 0.77123 0.78311 0.78976 0.79490 0.80819 0.81728 0.84138 0.86945 0.92505 1.02771 1.03523 1.04196 1.04982 1.05082 1.06347 1.06512 1.06655 1.06744 1.07532 1.08363 1.09075 1.09342 1.10028 1.10497 1.11145 1.11477 1.12164 1.12705 1.12877 1.13518 1.13734 1.14176 1.15120 1.15789 1.16298 1.16550 1.17076 1.17460 1.18030 1.18603 1.19198 1.19572 1.20564 1.20767 1.21478 1.22848 1.23436 1.24127 1.24808 1.26062 1.27911 1.28679 1.30360 1.30651 1.32201 1.32915 1.33754 1.36095 1.36585 1.36881 1.38003 1.38381 1.38762 1.39593 1.39999 1.40272 1.41430 1.41867 1.41994 1.42818 1.43877 1.45087 1.45911 1.46287 1.46660 1.47193 1.47507 1.48238 1.48500 1.49184 1.50495 1.50838 1.51572 1.52482 1.52604 1.52989 1.53409 1.54021 1.54407 1.54931 1.55203 1.56602 1.57428 1.58705 1.58983 1.59651 1.59975 1.60881 1.61698 1.61830 1.62952 1.63859 1.65072 1.65307 1.66168 1.66637 1.67338 1.67841 1.68797 1.69744 1.70116 1.71263 1.72560 1.72817 1.73375 1.74271 1.74814 1.76378 1.77171 1.78122 1.79212 1.79539 1.80484 1.80777 1.81974 1.83220 1.83893 1.85013 1.85992 1.86466 1.87152 1.87719 1.88599 1.89381 1.89591 1.90512 1.93137 1.95251 1.95487 1.97038 2.03796 2.10327 2.15101 2.18325 2.19577 2.20933 2.22199 2.24120 2.25316 2.26315 2.27556 2.28147 2.28828 2.29899 2.31229 2.33677 2.35316 2.36629 2.36965 2.37389 2.39039 2.39805 2.40431 2.42068 2.42377 2.44380 2.44901 2.45847 2.46922 2.48831 2.48936 2.50994 2.52385 2.54038 2.56763 2.60972 2.64696 2.69586 2.70219 2.71370 2.73138 2.73475 2.74631 2.76891 2.77858 2.78373 2.78885 2.80432 2.81879 2.82036 2.83017 2.83315 2.84881 2.86621 2.87012 2.88112 2.90077 2.90952 2.91843 2.93526 2.94612 2.96207 2.96815 3.01832 3.06564 3.16374 3.16692 3.17448 3.18080 3.18707 3.19144 3.19534 3.20069 3.20663 3.20970 3.21363 3.21485 3.21965 3.22168 3.22973 3.23265 3.23580 3.24066 3.24232 3.24883 3.25059 3.25721 3.26419 3.27146 3.27791 3.28211 3.28397 3.29256 3.30258 3.31729 3.32440 3.38959 3.40696 3.40873 3.41949 3.42170 3.43837 3.44516 3.45182 3.45681 3.46498 3.46560 3.48093 3.49302 3.50833 3.66627 3.76640 3.77765 3.78450 3.79505 3.80191 3.80880 3.81350 3.81889 3.83091 3.83776 3.85476 3.88156 3.88675 3.89860 3.90535 3.92258 3.92472 3.93127 3.94648 3.95823 3.97617 3.98259 3.98712 4.00291 4.00702 4.00833 4.01981 4.02524 4.02741 4.02779 4.04012 4.04441 4.05061 4.06140 4.07716 4.08868 4.09806 4.13643 4.18511 4.31527 4.32338 4.48793 4.75118 4.76031 5.09959 5.10993 5.11887 5.12146 5.12475 5.12965 5.14423 5.15785 5.16342 5.16658 5.21135 5.23330 5.24854 5.28312 5.34844 5.45629 5.46440 5.46799 5.48417 5.49425 5.50942 5.51624 5.52714 5.53640 5.55624 5.57112 5.58613 5.59372 5.59683 5.63672 5.69928 5.71965 5.73396 5.75265 5.75762 5.76153 5.77059 5.77262 5.78772 5.79557 5.80287 5.81331 5.82011 5.85765 5.87966 6.47043 6.50017 6.52928 6.54448 6.56061 6.57259 6.64389 6.74278 6.79456 14.68470 49.96296 49.99279 49.99406 50.00499 50.01140 50.01490 50.01966 50.02491 50.02583 50.03849 50.04215 50.05030 50.05860 50.05961 50.10021 66.95236 66.96092 66.96720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.089447 -0.471488 -0.416371 -0.421791 -1.091844 0.396239 0.368834 -0.592022 0.260766 -0.641717 0.363566 0.344862 0.252665 -0.672506 0.278697 -0.652819 0.301163 -0.573111 0.292508 0.297673 -0.766717 0.433025 0.256164 -0.648663 0.275946 0.353946 -0.948151 0.472820 0.412510 -0.953253 0.436652 0.452334 -0.734150 0.350532 0.366583 -0.923608 0.426089 0.470482 -0.687365 0.363355 0.335439 -0.630023 0.285991 0.348881 -0.589505 0.296225 0.529759 0.301951 -1.00000 -5.39691464e-01 9.48539273e-01 -5.01046956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3718 2.4109 -1.2735 3.0523 -185.2999 -144.6553 -168.7101 3.6550 -0.8535 1.2572 -19.0781 21.5665 -2.4883 3.6550 -0.8535 1.2572 -4.9560 43.0633 -46.7608 -7.1577 28.0358 24.7372 2.4489 -31.0931 -31.7476 7.7678 -5505.9615 -2613.5894 -2626.8332 66.9910 -115.3578 -10.8764 54.4893 -7.6213 6.2810 -1195.2815 -1316.7154 -965.3530 33.1536 42.5599 25.1648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.3930356 9.728E-9 1.365E-5 -14.3198043,-0.8197859,15.1395902,1.0949854,1.6388274,4.2615012 C01 [X(B1F3H29O15)] -0.569231 0.7470541 0.7482833 0.000004210 -0.000057410 0.000050936 0.000003283 0.000006464 0.000001492 0.000011581 0.000021369 -0.000001414 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4918,.844,-1.469;1.0698,-.0532,-2.4178;1.2472,2.0279,-1.4045;-.8262,1.1911,-1.9537;.4071,.2348,-.1638;-3.6386,1.8679,-.5126;3.441,-1.659,-.0185;-.4305,-2.5857,-2.5293;.1199,-1.8618,-2.8588;.6008,2.603,3.0834;-.1862,2.3082,2.5783;-.0586,-2.7546,-1.6387;.4002,2.3866,3.9993;-2.8898,2.4663,-.3078;-2.2464,2.3185,-1.0164;3.0971,-2.033,.8244;3.0266,-1.2685,1.4137;-.0545,-.5994,3.4707;.8096,-.406,3.0709;-.6527,.0279,3.0365;-2.5344,-1.0017,-1.7371;-1.9535,-1.7128,-2.0923;-2.0014,-.2001,-1.8751;3.7922,-.738,-1.5244;2.9539,-.6203,-1.9941;3.9836,.1534,-1.1655;-1.3551,1.2616,1.5907;-1.9805,1.8126,1.0598;-.7262,.9093,.9112;.5053,-2.4617,.0668;1.4421,-2.4861,.3731;-.0604,-2.7485,.8235;-3.0088,-1.0845,1.0172;-2.5197,-.3053,1.3364;-2.7471,-1.1617,.0737;2.1945,.6313,1.8585;1.5952,.5362,1.0825;1.8458,1.4082,2.3398;-1.1541,-2.9013,2.1917;-1.9446,-2.4394,1.8531;-.7523,-2.2515,2.7983;3.8499,1.7545,-.2503;3.0577,2.0998,-.6901;3.5123,1.4496,.6099;-4.793,.4178,-.7377;-4.5942,-.0659,.0808;.3641,-.7535,-.168;-4.3246,-.1176,-1.3992; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OBF3OH CONF7 gas EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4918,.844,-1.469;1.0698,-.0532,-2.4178;1.2472,2.0279,-1.4045;-.8262,1.1911,-1.9537;.4071,.2348,-.1638;-3.6386,1.8679,-.5126;3.441,-1.659,-.0185;-.4305,-2.5857,-2.5293;.1199,-1.8618,-2.8588;.6008,2.603,3.0834;-.1862,2.3082,2.5783;-.0586,-2.7546,-1.6387;.4002,2.3866,3.9993;-2.8898,2.4663,-.3078;-2.2464,2.3185,-1.0164;3.0971,-2.033,.8244;3.0266,-1.2685,1.4137;-.0545,-.5994,3.4707;.8096,-.406,3.0709;-.6527,.0279,3.0365;-2.5344,-1.0017,-1.7371;-1.9535,-1.7128,-2.0923;-2.0014,-.2001,-1.8751;3.7922,-.738,-1.5244;2.9539,-.6203,-1.9941;3.9836,.1534,-1.1655;-1.3551,1.2616,1.5907;-1.9805,1.8126,1.0598;-.7262,.9093,.9112;.5053,-2.4617,.0668;1.4421,-2.4861,.3731;-.0604,-2.7485,.8235;-3.0088,-1.0845,1.0172;-2.5197,-.3053,1.3364;-2.7471,-1.1617,.0737;2.1945,.6313,1.8585;1.5952,.5362,1.0825;1.8458,1.4083,2.3398;-1.1541,-2.9013,2.1917;-1.9446,-2.4394,1.8531;-.7523,-2.2515,2.7983;3.8499,1.7545,-.2503;3.0577,2.0998,-.6901;3.5123,1.4496,.6099;-4.793,.4178,-.7377;-4.5942,-.0659,.0808;.3641,-.7535,-.168;-4.3246,-.1176,-1.3992; Optimization 14H2OBF3OH CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF7/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 23 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 27 22 23 35 25 26 42 28 29 31 32 47 39 34 35 40 37 38 44 40 41 43 44 46 48 1.4281 1.4058 1.4466 1.4429 1.8229 1.7015 1.748 0.9892 0.9801 1.8671 0.9842 1.7998 0.9672 0.9798 1.8091 0.9806 0.9623 1.8789 1.8539 1.82 0.9684 1.7676 0.9678 1.7743 0.9716 0.9695 1.9154 2.0263 0.9845 0.9724 1.8303 0.9681 0.9798 1.8491 0.9882 0.9906 0.9859 0.9874 1.73 1.7583 0.9738 0.9821 1.915 0.9851 0.9782 1.9914 0.9762 0.9755 0.9697 0.9731 0.9714 0.9714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 1 29 29 37 9 9 12 11 11 13 10 8 6 6 15 7 7 17 19 19 20 18 22 22 23 8 7 7 25 11 11 11 20 20 28 14 12 12 12 31 31 32 34 34 35 37 37 38 10 32 32 40 33 18 26 26 43 36 6 6 46 1 1 1 1 1 1 4 5 5 5 5 5 5 8 8 8 10 10 10 11 12 14 14 14 16 16 16 18 18 18 20 21 21 21 22 24 24 24 27 27 27 27 27 27 28 30 30 30 30 30 30 33 33 33 36 36 36 38 39 39 39 40 41 42 42 42 44 45 45 45 3 4 5 4 5 5 23 29 37 47 37 47 47 12 22 22 13 38 38 27 30 15 28 28 17 31 31 20 41 41 27 23 35 35 21 25 26 26 20 28 29 28 29 29 27 31 32 47 32 47 47 35 40 40 38 44 44 36 40 41 41 39 39 43 44 44 42 46 48 48 110.0038 107.2697 111.0689 107.6314 110.2189 110.5468 112.9413 116.3092 122.1571 114.8714 86.2086 111.6989 101.8218 102.8713 101.547 100.5527 104.7927 97.863 111.825 161.8453 160.3265 105.1591 109.2004 99.6644 104.2869 101.8362 106.7741 103.6304 110.5624 100.1407 158.038 102.7573 111.2431 106.0306 158.8155 107.4117 101.3741 103.6604 75.2293 111.7465 99.5481 160.419 93.025 103.3929 161.3359 125.5593 119.5916 90.371 107.4082 98.2902 110.124 104.1247 98.2738 102.4496 104.3221 87.0363 102.589 159.3822 101.1026 99.7763 103.5404 159.4297 160.5477 98.2159 101.0238 103.2406 155.8757 99.1254 102.2394 101.5759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 14 16 4 24 5 16 30 21 5 5 14 16 4 24 5 16 30 21 5 5 6 7 23 26 29 31 32 35 37 47 6 7 23 26 29 31 32 35 37 47 45 24 21 42 27 30 39 33 36 30 45 24 21 42 27 30 39 33 36 30 2 4 6 1 15 2 6 5 7 17 2 4 6 1 15 2 6 5 7 17 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.0048 182.9411 166.0527 184.2499 166.5899 169.4629 184.0163 180.8815 169.7394 169.4499 175.774 188.2842 169.7746 179.5564 189.838 185.8402 167.2853 187.3007 176.5682 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 15 15 28 28 17 17 31 31 9 22 9 12 13 38 11 13 10 10 10 8 8 8 6 15 7 7 7 17 17 17 19 41 19 20 18 18 18 23 35 22 22 23 23 7 7 25 25 11 20 29 12 12 31 31 47 47 34 35 37 44 37 38 32 41 32 40 26 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 11 11 11 12 12 12 14 14 16 16 16 16 16 16 18 18 18 18 20 20 20 21 21 21 21 21 21 24 24 24 24 27 27 27 30 30 30 30 30 30 33 33 36 36 36 36 39 39 39 39 42 42 4 4 4 5 5 5 5 5 5 5 5 5 21 21 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 45 45 45 45 24 24 24 24 12 12 22 22 11 11 38 38 27 27 27 30 30 30 28 28 30 30 30 30 30 30 20 20 41 41 27 27 27 22 22 33 33 33 33 42 42 42 42 28 28 28 39 39 39 39 39 39 40 40 38 38 44 44 40 40 41 41 44 44 23 23 23 29 37 47 29 37 47 29 37 47 22 35 11 20 28 11 20 28 11 20 28 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 46 48 46 48 25 26 25 26 30 30 21 21 27 27 36 36 20 28 29 31 32 47 27 27 12 32 47 12 32 47 27 27 39 39 11 28 29 8 8 34 40 34 40 43 44 43 44 14 14 14 40 41 40 41 40 41 39 39 10 10 42 42 33 33 18 18 36 36 69.6615 -171.999 -51.5744 -158.6554 98.4175 -25.5123 79.1668 -23.7604 -147.6901 -39.6988 -142.626 93.4443 -45.1813 69.4982 -98.9831 -174.0923 16.7194 24.99 -50.1192 140.6925 125.7866 50.6774 -118.5109 -23.3244 102.9073 -146.6698 117.1768 -116.5915 -6.1686 -154.9609 -28.7292 81.6937 89.2641 -14.1652 -29.384 -132.8133 -140.5459 116.0249 113.2707 10.4384 10.4504 -92.3818 -95.6965 11.1812 12.89 119.7677 55.2128 -49.3495 -40.6441 64.9807 -91.1465 23.9812 -16.6532 92.795 42.975 -156.3162 -47.6549 -111.3468 102.6693 -10.868 79.281 -30.6077 26.3908 -173.2663 -62.4444 133.3582 -66.2989 44.5231 26.5528 -87.6843 -73.5813 35.2501 -85.8841 160.4087 13.198 30.4354 -82.6309 110.4156 6.451 -2.0341 -105.9987 -113.4413 -9.3996 -5.192 98.8497 126.4785 -125.9217 20.3046 -47.3183 -152.2306 154.2412 49.3288 50.7203 -54.192 -37.2831 69.2544 39.9618 130.0959 -2.0924 -106.1114 -46.85 56.1674 54.9562 -49.077 -64.5849 36.6834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00025 0.00045 0.00058 0.00065 0.00069 0.00085 0.00099 0.00106 0.00116 0.00155 0.00250 0.00264 0.00278 0.00342 0.00385 0.00413 0.00431 0.00472 0.00486 0.00546 0.00579 0.00629 0.00692 0.00710 0.00768 0.00780 0.00854 0.00866 0.00953 0.00971 0.01026 0.01038 0.01076 0.01094 0.01113 0.01172 0.01193 0.01225 0.01235 0.01326 0.01349 0.01412 0.01425 0.01462 0.01523 0.01598 0.01629 0.01673 0.01711 0.01775 0.01820 0.01856 0.01939 0.01976 0.02019 0.02114 0.02158 0.02204 0.02225 0.02279 0.02368 0.02377 0.02474 0.02533 0.02582 0.02709 0.02849 0.02931 0.03019 0.03120 0.03156 0.03508 0.03601 0.03900 0.04175 0.04227 0.04378 0.04627 0.04939 0.05140 0.05442 0.05889 0.06102 0.06540 0.06594 0.06755 0.06990 0.07289 0.07767 0.07956 0.08731 0.09215 0.09528 0.09708 0.10096 0.10470 0.10919 0.11836 0.14278 0.15291 0.17415 0.19426 0.22723 0.24824 0.28006 0.36372 0.37396 0.37930 0.38710 0.41656 0.42581 0.43171 0.43699 0.45215 0.45735 0.46070 0.46386 0.46562 0.46721 0.47171 0.47507 0.48032 0.48097 0.49057 0.49311 0.49447 0.49604 0.49963 0.50263 0.50445 0.50757 0.51097 0.51186 0.51590 0.52128 0.53881 0.67225 1.61642 Angle between quadratic step and forces= 70.97 degrees. 1 2 0.00068401 0.00000060 0.00000063 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.69868 2.65659 2.73368 2.72662 3.44474 3.21541 3.30333 1.86932 1.85218 3.52833 1.85978 3.40107 1.82782 1.85147 3.41865 1.85299 1.81846 3.55068 3.50335 3.43937 1.83008 3.34024 1.82889 3.35294 1.83607 1.83209 3.61957 3.82911 1.86040 1.83756 3.45885 1.82945 1.85165 3.49422 1.86749 1.87194 1.86306 1.86591 3.26925 3.32267 1.84013 1.85586 3.61882 1.86151 1.84853 3.76317 1.84472 1.84337 1.83241 1.83886 1.83559 1.83576 1.91993 1.87221 1.93852 1.87852 1.92368 1.92941 1.97120 2.02998 2.13204 2.00488 1.50462 1.94951 1.77713 1.79544 1.77233 1.75498 1.82898 1.70803 1.95171 2.82473 2.79823 1.83537 1.90591 1.73947 1.82015 1.77738 1.86356 1.80869 1.92968 1.74779 2.75828 1.79345 1.94156 1.85058 2.77185 1.87469 1.76931 1.80921 1.31300 1.95034 1.73744 2.79984 1.62359 1.80455 2.81584 2.19142 2.08727 1.57727 1.87463 1.71549 1.92203 1.81732 1.71520 1.78808 1.82076 1.51907 1.79052 2.78174 1.76457 1.74142 1.80712 2.78257 2.80209 1.71419 1.76320 1.80189 2.72054 1.73006 1.78441 1.77283 2.98012 2.94969 3.19292 2.89817 3.21577 2.90754 2.95769 3.21169 3.15698 2.96251 2.95746 3.06784 3.28618 2.96313 3.13385 3.31330 3.24352 2.91968 3.26901 3.08170 1.21582 -3.00195 -0.90014 -2.76906 1.71771 -0.44527 1.38172 -0.41470 -2.57768 -0.69288 -2.48929 1.63091 -0.78856 1.21297 -1.72758 -3.03848 0.29181 0.43616 -0.87475 2.45555 2.19539 0.88449 -2.06841 -0.40709 1.79607 -2.55987 2.04512 -2.03491 -0.10766 -2.70458 -0.50142 1.42582 1.55795 -0.24723 -0.51285 -2.31803 -2.45299 2.02502 1.97695 0.18219 0.18239 -1.61237 -1.67022 0.19515 0.22497 2.09034 0.96364 -0.86131 -0.70937 1.13413 -1.59081 0.41855 -0.29065 1.61958 0.75005 -2.72823 -0.83174 -1.94337 1.79192 -0.18968 1.38371 -0.53421 0.46061 -3.02407 -1.08986 2.32754 -1.15713 0.77707 0.46343 -1.53038 -1.28424 0.61523 -1.49896 2.79966 0.23035 0.53120 -1.44218 1.92712 0.11259 -0.03550 -1.85003 -1.97992 -0.16405 -0.09062 1.72525 2.20747 -2.19775 0.35438 -0.82586 -2.65693 2.69202 0.86095 0.88524 -0.94583 -0.65071 1.20872 0.69747 2.27060 -0.03652 -1.85199 -0.81769 0.98031 0.95917 -0.85656 -1.12722 0.64025 -0.00000 0.00002 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 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4.651106 5.910537 8.464499 7.740641 8.240769 0.971444 1.505302 4.889184 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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0.2502132 0.1887993 0.1782364 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= 592 RedAO= T EigKep= 7.68D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 604 604 604 604 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39303560442 -1471.39303560 1 1.466801648606e+03 -7.782507138632e+03 2.705670990387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.44% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 7.47D+01 1.48D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 5.80D+00 2.41D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 5.29D-02 1.84D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 2.07D-04 1.68D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.98D-07 5.19D-05. 101 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 4.44D-10 1.67D-06. 6 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.48D-13 3.83D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 3.74D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 830 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.575 0.810 148.397 -0.150 -1.396 144.188 180.414 0.916 180.661 -0.597 0.089 176.529 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32457.300S Tue Nov 5 20:51:14 2024 -24.55970 -24.55879 -24.55213 -19.05322 -19.04684 -19.04518 -19.04105 -19.04035 -19.03783 -19.03770 -19.03740 -19.03073 -19.02901 -19.02821 -19.02784 -19.02328 -19.02223 -19.02179 -6.76914 -1.11020 -1.06867 -1.06644 -0.95210 -0.94264 -0.93714 -0.93523 -0.93288 -0.93031 -0.92550 -0.92428 -0.92266 -0.91884 -0.91464 -0.91205 -0.90832 -0.90484 -0.89819 -0.49250 -0.46809 -0.46144 -0.45707 -0.45503 -0.45147 -0.44849 -0.44730 -0.44433 -0.44359 -0.43788 -0.43721 -0.43533 -0.43090 -0.43026 -0.42508 -0.41340 -0.40751 -0.36635 -0.35076 -0.34831 -0.34067 -0.33600 -0.33026 -0.32767 -0.32612 -0.32088 -0.31787 -0.31481 -0.31451 -0.30827 -0.30305 -0.30055 -0.29871 -0.29334 -0.28374 -0.28230 -0.28135 -0.26680 -0.25340 -0.24854 -0.24313 -0.24141 -0.24000 -0.23809 -0.23628 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1.68797 1.69744 1.70116 1.71263 1.72560 1.72817 1.73375 1.74271 1.74814 1.76378 1.77171 1.78122 1.79212 1.79539 1.80484 1.80777 1.81974 1.83220 1.83893 1.85013 1.85992 1.86466 1.87152 1.87719 1.88599 1.89381 1.89591 1.90512 1.93137 1.95251 1.95487 1.97038 2.03796 2.10327 2.15101 2.18325 2.19577 2.20933 2.22199 2.24120 2.25316 2.26315 2.27556 2.28147 2.28828 2.29899 2.31229 2.33677 2.35316 2.36629 2.36965 2.37389 2.39039 2.39805 2.40431 2.42068 2.42377 2.44380 2.44901 2.45847 2.46922 2.48831 2.48936 2.50994 2.52385 2.54038 2.56763 2.60972 2.64696 2.69586 2.70219 2.71370 2.73138 2.73475 2.74631 2.76891 2.77858 2.78373 2.78885 2.80432 2.81879 2.82036 2.83017 2.83315 2.84881 2.86621 2.87012 2.88112 2.90077 2.90952 2.91843 2.93526 2.94612 2.96207 2.96815 3.01832 3.06564 3.16374 3.16692 3.17448 3.18080 3.18707 3.19144 3.19534 3.20069 3.20663 3.20970 3.21363 3.21485 3.21965 3.22168 3.22973 3.23265 3.23580 3.24066 3.24232 3.24883 3.25059 3.25721 3.26419 3.27146 3.27791 3.28211 3.28397 3.29256 3.30258 3.31729 3.32440 3.38959 3.40696 3.40873 3.41949 3.42170 3.43837 3.44516 3.45182 3.45681 3.46498 3.46560 3.48093 3.49302 3.50833 3.66627 3.76640 3.77765 3.78450 3.79505 3.80191 3.80880 3.81350 3.81889 3.83091 3.83776 3.85476 3.88156 3.88675 3.89860 3.90535 3.92258 3.92472 3.93127 3.94648 3.95823 3.97617 3.98259 3.98712 4.00291 4.00702 4.00833 4.01981 4.02524 4.02741 4.02779 4.04012 4.04441 4.05061 4.06140 4.07716 4.08868 4.09806 4.13643 4.18511 4.31527 4.32338 4.48793 4.75118 4.76031 5.09959 5.10993 5.11887 5.12146 5.12475 5.12965 5.14423 5.15785 5.16342 5.16658 5.21135 5.23330 5.24854 5.28312 5.34844 5.45629 5.46440 5.46799 5.48417 5.49425 5.50942 5.51624 5.52714 5.53640 5.55624 5.57112 5.58613 5.59372 5.59683 5.63672 5.69928 5.71965 5.73396 5.75265 5.75762 5.76153 5.77059 5.77262 5.78772 5.79557 5.80287 5.81331 5.82011 5.85765 5.87966 6.47043 6.50017 6.52928 6.54448 6.56061 6.57259 6.64389 6.74278 6.79456 14.68470 49.96296 49.99279 49.99406 50.00499 50.01140 50.01490 50.01966 50.02491 50.02583 50.03849 50.04215 50.05030 50.05860 50.05961 50.10021 66.95236 66.96092 66.96720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.089447 -0.471488 -0.416371 -0.421791 -1.091845 0.396239 0.368834 -0.592022 0.260766 -0.641717 0.363566 0.344862 0.252665 -0.672506 0.278697 -0.652819 0.301163 -0.573111 0.292508 0.297673 -0.766717 0.433025 0.256164 -0.648663 0.275946 0.353946 -0.948151 0.472820 0.412510 -0.953253 0.436652 0.452334 -0.734150 0.350532 0.366583 -0.923608 0.426089 0.470482 -0.687365 0.363355 0.335439 -0.630023 0.285991 0.348881 -0.589505 0.296225 0.529760 0.301951 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.089447 -0.471488 -0.416371 -0.421791 -0.562085 0.013606 -0.025486 0.002430 0.017179 0.017070 -0.077529 -0.018770 -0.062821 -0.064266 -0.017035 -0.027037 0.011429 0.004849 0.008671 -1.00000 -5.39691848e-01 9.48538225e-01 -5.01046162e-01 1.56575485e+02 8.10370110e-01 1.48397217e+02 -1.49836615e-01 -1.39596191e+00 1.44187669e+02 -6.3332 -2.7401 -0.0007 0.0001 0.0006 1.8249 41.5530 47.2134 56.7120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5505 47.2126 56.7117 59.7263 64.9333 66.8349 68.3007 70.8046 74.3266 79.7027 80.7115 83.7170 89.4434 93.5183 102.0520 107.2411 112.4446 116.4694 118.6028 123.0055 136.0447 140.6949 152.7827 165.2181 169.8271 173.4070 187.5352 191.9943 201.6225 202.1021 208.7675 214.1757 221.5992 222.7935 231.4543 240.1753 246.1676 250.8925 276.4719 291.7995 303.7298 310.1444 313.3604 353.5220 376.9375 390.1091 413.7793 429.9588 433.7245 449.5629 456.7318 464.5665 489.2027 503.3321 506.3821 508.3969 523.3231 525.1588 528.6767 539.3482 548.2232 556.5973 558.4162 597.4036 610.8264 612.8161 638.7381 652.1417 665.6166 685.5228 696.4751 704.3516 713.6545 734.5818 740.2586 743.2718 757.8468 773.2376 805.9110 832.5350 834.4285 850.6725 882.2965 894.1151 923.2590 926.1653 937.3266 951.6506 974.5819 988.9318 1017.5167 1035.4387 1085.0363 1107.0364 1328.0190 1659.0137 1679.2265 1689.8633 1696.5919 1701.0005 1704.0274 1707.3765 1715.6451 1719.4846 1724.6694 1730.2722 1735.4903 1743.8078 1752.0672 3246.8413 3305.1165 3360.5594 3371.6118 3389.0438 3432.4123 3439.6754 3459.7613 3492.2954 3506.1897 3524.3892 3535.7390 3560.8687 3575.0370 3600.0675 3620.2440 3655.7501 3664.3063 3681.8763 3691.1751 3699.1156 3738.0201 3751.9185 3756.8285 3771.1523 3775.3977 3778.1182 3795.6984 3871.6307 5.5267 7.5384 6.8238 7.7948 7.7087 7.2362 7.2806 6.8716 7.8401 7.0425 7.4582 6.3212 7.9600 6.9995 7.1071 7.3342 6.7458 7.3426 6.8252 6.2055 7.8722 7.0390 6.2538 6.7532 6.9969 6.6842 7.3572 6.9130 6.6423 6.0506 6.9169 6.4085 6.3079 7.1926 5.7662 5.7520 7.1970 6.0996 5.0466 1.6895 5.2647 3.6268 6.3362 8.5175 1.1378 5.6564 1.1082 1.0658 1.0446 1.0468 1.1005 1.0991 1.1619 1.7611 1.2594 1.9160 1.3543 3.0662 1.3222 1.0868 1.2193 1.1576 1.0613 1.0502 1.0511 1.0774 1.0516 1.0640 1.0462 1.0575 1.0621 1.0570 1.0736 1.0614 3.6530 1.0558 1.2537 1.0508 1.0722 1.0467 1.0582 1.0523 1.0703 1.1244 1.3091 1.1157 1.4599 1.1623 1.5539 1.0812 2.7963 1.2062 1.2830 2.8009 1.1755 1.0750 1.0746 1.0752 1.0739 1.0750 1.0780 1.0716 1.0714 1.0692 1.0712 1.0660 1.0699 1.0680 1.0677 1.0682 1.0667 1.0667 1.0715 1.0688 1.0628 1.0615 1.0660 1.0622 1.0624 1.0619 1.0612 1.0598 1.0691 1.0499 1.0759 1.0679 1.0571 1.0618 1.0516 1.0516 1.0787 1.0740 1.0745 1.0686 1.0681 1.0680 1.0667 1.0676 0.0056 0.0099 0.0129 0.0164 0.0191 0.0190 0.0200 0.0203 0.0255 0.0264 0.0286 0.0261 0.0375 0.0361 0.0436 0.0497 0.0503 0.0587 0.0566 0.0553 0.0858 0.0821 0.0860 0.1086 0.1189 0.1184 0.1525 0.1501 0.1591 0.1456 0.1776 0.1732 0.1825 0.2103 0.1820 0.1955 0.2570 0.2262 0.2273 0.0848 0.2862 0.2055 0.3666 0.6272 0.0953 0.5072 0.1118 0.1161 0.1158 0.1246 0.1353 0.1398 0.1638 0.2629 0.1903 0.2918 0.2185 0.4982 0.2177 0.1863 0.2159 0.2113 0.1950 0.2208 0.2311 0.2384 0.2528 0.2666 0.2731 0.2928 0.3035 0.3089 0.3222 0.3374 1.1794 0.3437 0.4242 0.3702 0.4103 0.4275 0.4341 0.4487 0.4909 0.5296 0.6574 0.5639 0.7557 0.6202 0.8696 0.6230 1.7057 0.7620 0.8900 2.0224 1.2214 1.7432 1.7853 1.8090 1.8212 1.8327 1.8442 1.8405 1.8580 1.8626 1.8773 1.8803 1.8986 1.9135 1.9310 6.6346 6.8654 7.0975 7.1768 7.2326 7.3774 7.3997 7.5179 7.6329 7.6948 7.7714 7.8164 7.9176 8.0507 8.0168 8.3078 8.4084 8.3626 8.4809 8.4416 8.4784 8.8807 8.9074 8.9351 8.9539 8.9695 8.9824 9.0545 9.4283 3.7556 0.5574 1.1070 0.7480 0.1657 1.3989 0.6212 1.6674 0.9592 0.4149 0.9833 4.2515 0.1881 1.8870 0.3892 0.3732 1.0068 6.7598 0.7670 0.1902 7.1067 0.8930 1.2324 2.5842 2.6769 4.0728 11.7595 24.4173 50.5029 1.1587 32.7128 18.5424 9.7092 71.9440 83.8240 7.9022 13.9998 13.7728 24.1502 85.8425 10.7997 51.0799 5.0185 13.3864 19.8732 18.9018 41.5092 45.7727 20.8307 33.3157 16.0694 32.6472 9.5221 2.6777 6.1841 61.6194 14.6123 32.2442 20.1279 25.8506 41.3358 41.0287 5.4633 71.2575 83.1899 63.3682 84.1497 51.3837 136.1236 143.1530 148.4861 74.0470 144.9231 189.2568 13.6717 92.5175 121.1926 223.3520 803.4886 205.6511 164.0118 114.3945 112.8744 341.8309 144.3447 58.5143 327.4751 79.3902 112.2456 76.5051 214.5182 313.8658 80.2329 480.9529 85.3121 68.6082 44.0132 79.5142 106.4777 123.7696 100.4541 122.1555 104.9966 96.9267 90.3943 90.6236 90.0766 65.0013 20.0900 731.1934 381.4518 780.9981 593.5396 1271.0962 849.9207 461.2759 583.9227 514.9119 364.2875 406.8294 610.1804 368.5895 765.9818 340.6407 190.7813 560.5041 351.7413 413.0917 141.8048 228.7264 199.5726 42.8649 330.7118 453.8410 279.9580 101.8243 156.5445 60.8135 -0.01 -0.07 -0.03 -0.02 -0.04 0.02 -0.02 -0.13 -0.06 -0.02 -0.07 0.01 0.02 -0.02 -0.08 0.04 0.00 -0.03 -0.00 0.07 -0.01 0.02 0.05 0.08 0.01 0.01 0.07 -0.03 0.29 0.31 0.01 0.20 0.15 0.02 0.07 0.03 -0.02 0.07 0.68 0.05 -0.00 -0.02 0.05 -0.01 -0.00 -0.00 0.10 -0.05 -0.01 0.07 -0.10 -0.02 -0.03 0.00 -0.02 -0.05 0.04 -0.02 -0.10 0.02 0.00 -0.03 0.03 0.01 0.00 0.05 -0.00 -0.05 0.02 -0.02 0.00 0.03 -0.02 -0.01 0.05 -0.02 -0.04 0.00 0.04 0.01 -0.02 0.04 0.03 -0.02 0.05 0.00 -0.06 0.01 0.09 -0.05 0.00 0.11 -0.05 -0.01 0.06 -0.03 0.03 -0.02 -0.04 0.04 -0.03 -0.04 0.01 -0.02 -0.02 0.04 -0.02 -0.08 0.02 -0.00 -0.11 0.02 0.05 0.01 -0.06 0.00 0.03 -0.04 -0.01 -0.01 -0.06 0.02 0.05 -0.03 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF7/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OBF3OH CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 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0.2502132 0.1887993 0.1782364 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= 592 RedAO= T EigKep= 7.68D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 604 603 603 603 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39303560439 -1471.39303560 1 1.466801665235e+03 -7.782507150944e+03 2.705670986071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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. PT222S Tue Nov 5 20:51:42 2024 -24.55970 -24.55879 -24.55213 -19.05322 -19.04684 -19.04518 -19.04105 -19.04035 -19.03783 -19.03770 -19.03740 -19.03073 -19.02901 -19.02821 -19.02784 -19.02328 -19.02223 -19.02179 -6.76914 -1.11020 -1.06867 -1.06644 -0.95210 -0.94264 -0.93714 -0.93523 -0.93288 -0.93031 -0.92550 -0.92428 -0.92266 -0.91884 -0.91464 -0.91205 -0.90832 -0.90484 -0.89819 -0.49250 -0.46809 -0.46144 -0.45707 -0.45503 -0.45147 -0.44849 -0.44730 -0.44433 -0.44359 -0.43788 -0.43721 -0.43533 -0.43090 -0.43026 -0.42508 -0.41340 -0.40751 -0.36635 -0.35076 -0.34831 -0.34067 -0.33600 -0.33026 -0.32767 -0.32612 -0.32088 -0.31787 -0.31481 -0.31451 -0.30827 -0.30305 -0.30055 -0.29871 -0.29334 -0.28374 -0.28230 -0.28135 -0.26680 -0.25340 -0.24854 -0.24313 -0.24141 -0.24000 -0.23809 -0.23628 -0.23373 -0.23308 -0.22822 -0.22702 -0.22227 -0.22058 -0.21639 -0.21336 0.07403 0.09803 0.10461 0.11392 0.12860 0.14189 0.14294 0.15243 0.15518 0.17056 0.18318 0.18479 0.18841 0.19522 0.19655 0.20006 0.20200 0.21393 0.21783 0.22797 0.22865 0.23211 0.23381 0.23610 0.24169 0.24364 0.25034 0.25243 0.25405 0.25873 0.26084 0.26967 0.27204 0.27690 0.27838 0.28146 0.28415 0.28605 0.29164 0.29393 0.29855 0.30018 0.30242 0.30487 0.30776 0.31035 0.31198 0.31454 0.31988 0.32406 0.32789 0.32889 0.33193 0.33519 0.33578 0.33947 0.34242 0.34457 0.34714 0.34851 0.35021 0.35408 0.35471 0.35742 0.36316 0.36447 0.36682 0.36894 0.37549 0.37612 0.38095 0.38695 0.39124 0.39455 0.39710 0.41030 0.42073 0.42954 0.43801 0.44343 0.45107 0.45324 0.46026 0.47128 0.47972 0.48193 0.49555 0.50279 0.51454 0.52143 0.53353 0.53566 0.54594 0.54920 0.56009 0.56303 0.57151 0.57758 0.58331 0.58708 0.59375 0.59779 0.60430 0.61010 0.61561 0.61689 0.61960 0.62130 0.62949 0.63678 0.63953 0.64777 0.65384 0.65929 0.66556 0.66713 0.67471 0.68027 0.68345 0.68747 0.69896 0.70572 0.70851 0.71240 0.72100 0.72439 0.73123 0.73853 0.73930 0.74358 0.74892 0.75051 0.76366 0.77123 0.78311 0.78976 0.79490 0.80819 0.81728 0.84138 0.86945 0.92505 1.02771 1.03523 1.04196 1.04982 1.05082 1.06347 1.06512 1.06655 1.06744 1.07532 1.08363 1.09075 1.09342 1.10028 1.10497 1.11145 1.11477 1.12164 1.12705 1.12877 1.13518 1.13734 1.14176 1.15120 1.15789 1.16298 1.16550 1.17076 1.17460 1.18030 1.18603 1.19198 1.19572 1.20564 1.20767 1.21478 1.22848 1.23436 1.24127 1.24808 1.26062 1.27911 1.28679 1.30360 1.30651 1.32201 1.32915 1.33754 1.36095 1.36585 1.36881 1.38003 1.38381 1.38762 1.39593 1.39999 1.40272 1.41430 1.41867 1.41994 1.42818 1.43877 1.45087 1.45911 1.46287 1.46660 1.47193 1.47507 1.48238 1.48500 1.49184 1.50495 1.50838 1.51572 1.52482 1.52604 1.52989 1.53409 1.54021 1.54407 1.54931 1.55203 1.56602 1.57428 1.58705 1.58983 1.59651 1.59975 1.60881 1.61698 1.61830 1.62952 1.63859 1.65072 1.65307 1.66168 1.66637 1.67338 1.67841 1.68797 1.69744 1.70116 1.71263 1.72560 1.72817 1.73375 1.74271 1.74814 1.76378 1.77171 1.78122 1.79212 1.79539 1.80484 1.80777 1.81974 1.83220 1.83893 1.85013 1.85992 1.86466 1.87152 1.87719 1.88599 1.89381 1.89591 1.90512 1.93137 1.95251 1.95487 1.97038 2.03796 2.10327 2.15101 2.18325 2.19577 2.20933 2.22199 2.24120 2.25316 2.26315 2.27556 2.28147 2.28828 2.29899 2.31229 2.33677 2.35316 2.36629 2.36965 2.37389 2.39039 2.39805 2.40431 2.42068 2.42377 2.44380 2.44901 2.45847 2.46922 2.48831 2.48936 2.50994 2.52385 2.54038 2.56763 2.60972 2.64696 2.69586 2.70219 2.71370 2.73138 2.73475 2.74631 2.76891 2.77858 2.78373 2.78885 2.80432 2.81879 2.82036 2.83017 2.83315 2.84881 2.86621 2.87012 2.88112 2.90077 2.90952 2.91843 2.93526 2.94612 2.96207 2.96815 3.01832 3.06564 3.16374 3.16692 3.17448 3.18080 3.18707 3.19144 3.19534 3.20069 3.20663 3.20970 3.21363 3.21485 3.21965 3.22168 3.22973 3.23265 3.23580 3.24066 3.24232 3.24883 3.25059 3.25721 3.26419 3.27146 3.27791 3.28211 3.28397 3.29256 3.30258 3.31729 3.32440 3.38959 3.40696 3.40873 3.41949 3.42170 3.43837 3.44516 3.45182 3.45681 3.46498 3.46560 3.48093 3.49302 3.50833 3.66627 3.76640 3.77765 3.78450 3.79505 3.80191 3.80880 3.81350 3.81889 3.83091 3.83776 3.85476 3.88156 3.88675 3.89860 3.90535 3.92258 3.92472 3.93127 3.94648 3.95823 3.97617 3.98259 3.98712 4.00291 4.00702 4.00833 4.01981 4.02524 4.02741 4.02779 4.04012 4.04441 4.05061 4.06140 4.07716 4.08868 4.09806 4.13643 4.18511 4.31527 4.32338 4.48793 4.75118 4.76031 5.09959 5.10993 5.11887 5.12146 5.12475 5.12965 5.14423 5.15785 5.16342 5.16658 5.21135 5.23330 5.24854 5.28312 5.34844 5.45629 5.46440 5.46799 5.48417 5.49425 5.50942 5.51624 5.52714 5.53640 5.55624 5.57112 5.58613 5.59372 5.59683 5.63672 5.69928 5.71965 5.73396 5.75265 5.75762 5.76153 5.77059 5.77262 5.78772 5.79557 5.80287 5.81331 5.82011 5.85765 5.87966 6.47043 6.50017 6.52928 6.54448 6.56061 6.57258 6.64389 6.74278 6.79456 14.68470 49.96296 49.99279 49.99406 50.00499 50.01140 50.01490 50.01966 50.02491 50.02583 50.03849 50.04215 50.05030 50.05860 50.05961 50.10021 66.95236 66.96092 66.96720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.089447 -0.471488 -0.416371 -0.421791 -1.091844 0.396239 0.368834 -0.592022 0.260766 -0.641717 0.363566 0.344862 0.252665 -0.672506 0.278697 -0.652819 0.301163 -0.573111 0.292508 0.297673 -0.766717 0.433025 0.256164 -0.648663 0.275946 0.353946 -0.948151 0.472820 0.412510 -0.953253 0.436652 0.452334 -0.734150 0.350532 0.366583 -0.923608 0.426089 0.470482 -0.687365 0.363355 0.335439 -0.630023 0.285991 0.348881 -0.589505 0.296225 0.529759 0.301951 -1.00000 -1.3718 2.4109 -1.2735 3.0523 -185.2999 -144.6553 -168.7101 3.6550 -0.8535 1.2572 -19.0781 21.5664 -2.4883 3.6550 -0.8535 1.2572 -4.9560 43.0632 -46.7608 -7.1577 28.0358 24.7372 2.4489 -31.0931 -31.7476 7.7678 -5505.9614 -2613.5893 -2626.8331 66.9909 -115.3578 -10.8763 54.4893 -7.6212 6.2810 -1195.2815 -1316.7154 -965.3530 33.1536 42.5599 25.1648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3930356 RMSD=3.403e-09 Dipole=-0.5692314,0.7470543,0.7482832 Quadrupole=-14.319803,-0.8197849,15.1395879,1.0949865,1.6388264,4.2615011 PG=C01 [X(B1F3H29O15)] 0 0.4918264686 0.8440144473 -1.4689642826 0 1.0698183069 -0.0532128299 -2.4178163737 0 1.2472368302 2.0278561407 -1.404453767 0 -0.8261910913 1.1911400094 -1.9537209362 0 0.4071423946 0.2347674842 -0.1637825116 0 -3.638585718 1.8678996295 -0.5126173232 0 3.4410230472 -1.6590137236 -0.0184893677 0 -0.4304568588 -2.585723021 -2.5292878915 0 0.11988465 -1.8617942114 -2.8588377949 0 0.6008273866 2.6030267151 3.0833662964 0 -0.1862286501 2.3081942549 2.5782804537 0 -0.0586069684 -2.7546039039 -1.638711647 0 0.4002271421 2.386578043 3.9992823128 0 -2.8898290207 2.4662932466 -0.3078050835 0 -2.246419414 2.3185316154 -1.016366389 0 3.0971441979 -2.0329820883 0.8243918438 0 3.0265907213 -1.2684937359 1.4136573171 0 -0.0545088941 -0.5993727261 3.470736649 0 0.8096257495 -0.405957653 3.0708808671 0 -0.6527351151 0.0279113728 3.0364865391 0 -2.5343732306 -1.0016582688 -1.7371418217 0 -1.9535237132 -1.7127704634 -2.092298617 0 -2.0013823816 -0.2001312665 -1.8750930348 0 3.7922208828 -0.7380434723 -1.524361187 0 2.9539383845 -0.6203030409 -1.9940852471 0 3.9835809465 0.153413276 -1.1654852115 0 -1.3551029784 1.2616393608 1.5906686668 0 -1.9805440168 1.8126001156 1.0597581612 0 -0.7261992317 0.9093159298 0.9112483228 0 0.5053231676 -2.4616706742 0.0667817194 0 1.4421091882 -2.4860899008 0.3730685608 0 -0.0604480129 -2.7485272908 0.8234662674 0 -3.0087901835 -1.084466517 1.0171523306 0 -2.5196761203 -0.305328931 1.3363806018 0 -2.7471115936 -1.1617246135 0.0737368793 0 2.1944855872 0.6312587222 1.8585426863 0 1.595208537 0.5361954026 1.0825362204 0 1.8458221332 1.4082498673 2.339787711 0 -1.1540756656 -2.9013103357 2.1917465005 0 -1.9445791093 -2.4394353091 1.8530528515 0 -0.7522745432 -2.2515448167 2.7982950811 0 3.8499229861 1.7545491146 -0.250323303 0 3.0576640125 2.0997925518 -0.6900822966 0 3.5123473422 1.4495898296 0.6098675343 0 -4.7930181531 0.4178194084 -0.7376845437 0 -4.5941533051 -0.0659022103 0.0808484919 0 0.3640784414 -0.7534887964 -0.1679571555 0 -4.3246032477 -0.1175863669 -1.3992211001 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4918,.844,-1.469;1.0698,-.0532,-2.4178;1.2472,2.0279,-1.4045;-.8262,1.1911,-1.9537;.4071,.2348,-.1638;-3.6386,1.8679,-.5126;3.441,-1.659,-.0185;-.4305,-2.5857,-2.5293;.1199,-1.8618,-2.8588;.6008,2.603,3.0834;-.1862,2.3082,2.5783;-.0586,-2.7546,-1.6387;.4002,2.3866,3.9993;-2.8898,2.4663,-.3078;-2.2464,2.3185,-1.0164;3.0971,-2.033,.8244;3.0266,-1.2685,1.4137;-.0545,-.5994,3.4707;.8096,-.406,3.0709;-.6527,.0279,3.0365;-2.5344,-1.0017,-1.7371;-1.9535,-1.7128,-2.0923;-2.0014,-.2001,-1.8751;3.7922,-.738,-1.5244;2.9539,-.6203,-1.9941;3.9836,.1534,-1.1655;-1.3551,1.2616,1.5907;-1.9805,1.8126,1.0598;-.7262,.9093,.9112;.5053,-2.4617,.0668;1.4421,-2.4861,.3731;-.0604,-2.7485,.8235;-3.0088,-1.0845,1.0172;-2.5197,-.3053,1.3364;-2.7471,-1.1617,.0737;2.1945,.6313,1.8585;1.5952,.5362,1.0825;1.8458,1.4083,2.3398;-1.1541,-2.9013,2.1917;-1.9446,-2.4394,1.8531;-.7523,-2.2515,2.7983;3.8499,1.7545,-.2503;3.0577,2.0998,-.6901;3.5123,1.4496,.6099;-4.793,.4178,-.7377;-4.5942,-.0659,.0808;.3641,-.7535,-.168;-4.3246,-.1176,-1.3992; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF7/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 14H2OBF3OH CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2138.7041025500 48 48 48 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) -0.0626385161 0.000000 1.428080 0.000000 1.405805 2.321471 0.000000 1.446601 2.314876 2.302367 0.000000 1.442863 2.367011 2.336705 2.374793 0.000000 4.361565 5.430426 4.969127 3.231771 4.376839 0.000000 4.131197 3.736038 4.508504 5.484306 3.579378 7.924906 0.000000 3.706480 2.945651 5.036370 3.840908 3.775229 5.847547 4.706512 0.000000 3.064554 2.089938 4.302968 3.321852 3.426574 5.791499 4.374775 0.967239 0.000000 4.881569 6.126873 4.570470 5.422366 4.023697 5.607507 5.987755 7.712883 7.448203 0.000000 4.357037 5.666999 4.242120 4.711305 3.488567 4.654705 5.969833 7.077947 6.858919 0.980559 0.000000 3.644427 3.029499 4.963066 4.032036 3.365810 5.954148 4.009096 0.979755 1.522392 7.171965 6.590238 0.000000 5.682395 6.897832 5.481466 6.194467 4.686304 6.077687 6.461868 8.248396 8.072241 0.962285 1.539260 7.643903 0.000000 3.926280 5.145762 4.302346 2.931494 3.983776 0.980132 7.561848 6.042050 5.856491 4.868616 3.957770 6.086452 5.420501 0.000000 3.142775 4.311226 3.527143 2.041248 3.479995 1.547566 7.011678 5.444113 5.144825 4.999556 4.143185 5.559725 5.671517 0.968436 0.000000 4.508245 4.305978 4.988017 5.788388 3.654489 7.897755 0.984151 4.898639 4.739152 5.729497 5.718608 4.067724 6.073368 7.574246 7.132863 0.000000 4.381464 4.470577 4.687619 5.677408 3.407289 7.613939 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2.733363 3.122244 3.967235 1.822880 2.986421 2.968758 5.932545 2.930329 2.868563 6.262229 5.423930 3.218009 6.853253 3.218004 2.672287 6.053225 6.102278 5.703298 5.692696 5.098477 0.972397 1.528904 0.000000 3.660407 2.945969 3.760522 5.023527 3.775751 7.939235 1.799771 4.717500 4.065673 6.525251 6.476055 4.348387 7.195799 7.509832 6.787185 2.770675 3.082129 6.306153 5.488388 6.414488 6.335658 5.855444 5.829082 0.000000 2.912383 2.012722 3.205190 4.191937 3.250742 7.200505 2.284546 3.950120 3.212625 6.458134 6.272422 3.709038 7.175182 6.820574 6.052801 3.155944 3.469602 6.238227 5.504353 6.223739 5.507542 5.028550 4.974526 0.968102 0.000000 3.572307 3.178213 3.325390 4.983182 3.714962 7.839842 2.212433 5.370899 4.675110 5.957883 6.003847 5.001979 6.671002 7.302657 6.597187 3.086374 3.096712 6.194143 5.322940 6.258414 6.644148 6.292125 6.037245 0.979850 1.531463 0.000000 3.598182 4.865905 4.041042 3.584329 2.690367 3.163172 5.841441 5.712373 5.632897 2.802344 1.853894 5.314133 3.185607 2.722274 2.950949 5.591441 5.062820 2.947807 3.107726 2.026276 4.193747 4.771736 3.816537 6.340117 5.912699 6.109509 0.000000 3.666771 4.987935 4.066601 3.286305 3.112500 2.285722 6.527489 5.884664 5.767874 3.373906 2.402310 5.642245 3.826006 1.767581 2.153358 6.373917 5.889803 3.916637 4.092879 2.975844 4.006174 4.729105 3.558774 6.819697 6.292384 6.578404 0.988231 0.000000 2.674558 3.903180 3.241614 2.880533 1.701520 3.380573 4.982617 4.913253 4.754835 3.057409 2.242192 4.513567 3.603761 2.931137 2.830664 4.825206 4.367917 3.046029 2.958499 2.301936 3.733000 4.171685 3.258936 5.390928 4.931948 5.202522 0.990588 1.552855 0.000000 3.645031 3.506074 4.782345 4.381596 2.708058 6.021035 3.044645 2.762363 3.011256 5.895767 5.434840 1.820037 6.243486 5.996016 5.620999 2.734096 3.097505 3.920265 3.652830 4.044535 3.824334 3.356845 3.894741 4.038109 3.692360 4.522767 4.432432 5.043305 3.686912 0.000000 3.922463 3.721093 4.855231 4.907255 2.960140 6.749454 2.198415 3.455445 3.547287 5.826884 5.522645 2.524185 6.162616 6.614785 6.214512 1.774300 2.252986 3.923661 3.464849 4.219286 4.740141 4.266894 4.705047 3.489833 3.371973 3.974066 4.832434 5.537584 4.064478 0.985888 0.000000 4.297278 4.364417 5.430240 4.880585 3.177003 5.991626 3.762476 3.377036 3.791857 5.846671 5.354029 2.462186 6.055356 6.039828 5.817090 3.237653 3.473994 3.409830 3.360883 3.599566 3.965926 3.627425 4.188528 4.939372 4.642678 5.360164 4.283243 4.954441 3.718971 0.987398 1.590412 0.000000 4.706818 5.431164 5.802111 4.332229 3.847542 3.384273 6.557648 4.634524 5.041443 5.558434 4.681252 4.306571 5.706369 3.791775 4.036930 6.182174 6.051190 3.870810 4.388448 3.296375 2.796080 3.343208 3.187790 7.268635 6.696053 7.428964 2.927083 3.074427 3.032591 3.892157 4.710615 3.391067 0.000000 4.273184 5.200195 5.210140 3.991501 3.332936 3.064910 6.260836 4.950599 5.195163 4.609559 3.717230 4.572415 4.781552 3.243802 3.534789 5.898779 5.629808 3.273986 3.755379 2.546935 3.151449 3.749301 3.254729 6.943423 6.414957 6.982989 1.968828 2.202909 2.207410 3.925852 4.623790 3.504298 0.973753 0.000000 4.110187 4.691012 5.321024 3.651916 3.457734 3.212034 6.208769 3.764359 4.160500 5.868553 4.987103 3.563397 6.156793 3.650816 3.681196 5.956333 5.928105 4.371036 4.712158 3.818315 1.830344 2.371738 2.297545 6.745094 6.088596 6.969037 3.179853 3.225906 3.012428 3.502605 4.403761 3.209081 0.982078 1.542534 0.000000 3.743877 4.474441 3.673542 4.896050 2.727930 6.416884 3.212857 6.040890 5.724767 2.815636 2.999656 5.363887 3.298981 5.823287 5.552804 2.997072 2.121175 3.028465 2.112680 3.139784 6.160963 6.189475 5.677724 3.983941 4.121398 3.545976 3.615068 4.411859 3.083031 3.953465 3.534199 4.192739 5.543079 4.834581 5.551550 0.000000 2.796848 3.588301 2.920831 3.938399 1.748048 5.631212 3.072171 5.186036 4.843693 3.043667 2.924166 4.579264 3.655038 5.076799 4.726544 2.987160 2.327101 3.116823 2.336302 3.021510 5.231541 5.266016 4.714363 3.639569 3.556576 3.302188 3.080390 3.796806 2.357433 3.347657 3.108214 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3.150587 3.224918 7.980948 7.954679 6.494791 6.813610 5.760146 2.025018 2.940576 2.372893 8.141466 7.320093 8.315888 4.433919 3.907277 4.397875 5.565257 6.481188 5.481351 2.916347 3.282762 2.397563 7.326139 6.452187 7.374450 5.540434 4.651106 5.910537 8.464499 7.740641 8.240769 0.971444 1.505302 4.889184 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4797,-1.2049,-1.2704;1.0211,-2.3892,-.684;1.254,-.8199,-2.3788;-.8444,-1.5313,-1.753;.4177,-.1314,-.3083;-3.6105,.1213,-2.0013;3.4257,-.6267,1.5675;-.519,-3.1906,1.6957;.0339,-3.3106,.9112;.7255,3.6573,-1.6278;-.0779,3.1102,-1.4983;-.1282,-2.3982,2.1191;.544,4.4759,-1.1556;-2.8482,.4705,-2.5088;-2.2245,-.2679,-2.569;3.0969,.0803,2.1681;3.0521,.868,1.6076;.0322,3.115,1.544;.8891,2.7649,1.2488;-.567,2.8985,.8132;-2.5792,-1.9145,.3956;-2.0178,-2.4769,.9768;-2.0379,-1.8281,-.4075;3.7539,-1.8089,.2507;2.9063,-2.2008,-.0046;3.9672,-1.2118,-.4963;-1.2859,1.8937,-.7929;-1.9158,1.5633,-1.4789;-.679,1.1241,-.649;.4813,-.6975,2.3391;1.4248,-.4375,2.4584;-.0701,-.0415,2.8297;-2.9877,.7088,1.2729;-2.4795,1.2271,.6239;-2.7503,-.2232,1.0742;2.2594,1.8687,-.0864;1.6401,1.1154,-.2255;1.9342,2.5645,-.6922;-1.1323,1.2529,3.3662;-1.9238,1.085,2.8201;-.7062,2.0108,2.9239;3.8796,.1326,-1.7628;3.0822,-.1657,-2.2267;3.5586,.876,-1.2232;-4.7915,-.4836,-.6877;-4.5801,.1531,.0146;.3599,-.4215,.6356;-4.3474,-1.2849,-.3647; 0.2502132 0.1887993 0.1782364 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= 592 RedAO= T EigKep= 7.68D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 604 603 603 603 604 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.39303560439 -1471.39303560 1 1.466801665235e+03 -7.782507150944e+03 2.705670986071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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. PT37656.100S Tue Nov 5 22:21:45 2024 -24.55970 -24.55879 -24.55213 -19.05322 -19.04684 -19.04518 -19.04105 -19.04035 -19.03783 -19.03770 -19.03740 -19.03073 -19.02901 -19.02821 -19.02784 -19.02328 -19.02223 -19.02179 -6.76914 -1.11020 -1.06867 -1.06644 -0.95210 -0.94264 -0.93714 -0.93523 -0.93288 -0.93031 -0.92550 -0.92428 -0.92266 -0.91884 -0.91464 -0.91205 -0.90832 -0.90484 -0.89819 -0.49250 -0.46809 -0.46144 -0.45707 -0.45503 -0.45147 -0.44849 -0.44730 -0.44433 -0.44359 -0.43788 -0.43721 -0.43533 -0.43090 -0.43026 -0.42508 -0.41340 -0.40751 -0.36635 -0.35076 -0.34831 -0.34067 -0.33600 -0.33026 -0.32767 -0.32612 -0.32088 -0.31787 -0.31481 -0.31451 -0.30827 -0.30305 -0.30055 -0.29871 -0.29334 -0.28374 -0.28230 -0.28135 -0.26680 -0.25340 -0.24854 -0.24313 -0.24141 -0.24000 -0.23809 -0.23628 -0.23373 -0.23308 -0.22822 -0.22702 -0.22227 -0.22058 -0.21639 -0.21336 0.07403 0.09803 0.10461 0.11392 0.12860 0.14189 0.14294 0.15243 0.15518 0.17056 0.18318 0.18479 0.18841 0.19522 0.19655 0.20006 0.20200 0.21393 0.21783 0.22797 0.22865 0.23211 0.23381 0.23610 0.24169 0.24364 0.25034 0.25243 0.25405 0.25873 0.26084 0.26967 0.27204 0.27690 0.27838 0.28146 0.28415 0.28605 0.29164 0.29393 0.29855 0.30018 0.30242 0.30487 0.30776 0.31035 0.31198 0.31454 0.31988 0.32406 0.32789 0.32889 0.33193 0.33519 0.33578 0.33947 0.34242 0.34457 0.34714 0.34851 0.35021 0.35408 0.35471 0.35742 0.36316 0.36447 0.36682 0.36894 0.37549 0.37612 0.38095 0.38695 0.39124 0.39455 0.39710 0.41030 0.42073 0.42954 0.43801 0.44343 0.45107 0.45324 0.46026 0.47128 0.47972 0.48193 0.49555 0.50279 0.51454 0.52143 0.53353 0.53566 0.54594 0.54920 0.56009 0.56303 0.57151 0.57758 0.58331 0.58708 0.59375 0.59779 0.60430 0.61010 0.61561 0.61689 0.61960 0.62130 0.62949 0.63678 0.63953 0.64777 0.65384 0.65929 0.66556 0.66713 0.67471 0.68027 0.68345 0.68747 0.69896 0.70572 0.70851 0.71240 0.72100 0.72439 0.73123 0.73853 0.73930 0.74358 0.74892 0.75051 0.76366 0.77123 0.78311 0.78976 0.79490 0.80819 0.81728 0.84138 0.86945 0.92505 1.02771 1.03523 1.04196 1.04982 1.05082 1.06347 1.06512 1.06655 1.06744 1.07532 1.08363 1.09075 1.09342 1.10028 1.10497 1.11145 1.11477 1.12164 1.12705 1.12877 1.13518 1.13734 1.14176 1.15120 1.15789 1.16298 1.16550 1.17076 1.17460 1.18030 1.18603 1.19198 1.19572 1.20564 1.20767 1.21478 1.22848 1.23436 1.24127 1.24808 1.26062 1.27911 1.28679 1.30360 1.30651 1.32201 1.32915 1.33754 1.36095 1.36585 1.36881 1.38003 1.38381 1.38762 1.39593 1.39999 1.40272 1.41430 1.41867 1.41994 1.42818 1.43877 1.45087 1.45911 1.46287 1.46660 1.47193 1.47507 1.48238 1.48500 1.49184 1.50495 1.50838 1.51572 1.52482 1.52604 1.52989 1.53409 1.54021 1.54407 1.54931 1.55203 1.56602 1.57428 1.58705 1.58983 1.59651 1.59975 1.60881 1.61698 1.61830 1.62952 1.63859 1.65072 1.65307 1.66168 1.66637 1.67338 1.67841 1.68797 1.69744 1.70116 1.71263 1.72560 1.72817 1.73375 1.74271 1.74814 1.76378 1.77171 1.78122 1.79212 1.79539 1.80484 1.80777 1.81974 1.83220 1.83893 1.85013 1.85992 1.86466 1.87152 1.87719 1.88599 1.89381 1.89591 1.90512 1.93137 1.95251 1.95487 1.97038 2.03796 2.10327 2.15101 2.18325 2.19577 2.20933 2.22199 2.24120 2.25316 2.26315 2.27556 2.28147 2.28828 2.29899 2.31229 2.33677 2.35316 2.36629 2.36965 2.37389 2.39039 2.39805 2.40431 2.42068 2.42377 2.44380 2.44901 2.45847 2.46922 2.48831 2.48936 2.50994 2.52385 2.54038 2.56763 2.60972 2.64696 2.69586 2.70219 2.71370 2.73138 2.73475 2.74631 2.76891 2.77858 2.78373 2.78885 2.80432 2.81879 2.82036 2.83017 2.83315 2.84881 2.86621 2.87012 2.88112 2.90077 2.90952 2.91843 2.93526 2.94612 2.96207 2.96815 3.01832 3.06564 3.16374 3.16692 3.17448 3.18080 3.18707 3.19144 3.19534 3.20069 3.20663 3.20970 3.21363 3.21485 3.21965 3.22168 3.22973 3.23265 3.23580 3.24066 3.24232 3.24883 3.25059 3.25721 3.26419 3.27146 3.27791 3.28211 3.28397 3.29256 3.30258 3.31729 3.32440 3.38959 3.40696 3.40873 3.41949 3.42170 3.43837 3.44516 3.45182 3.45681 3.46498 3.46560 3.48093 3.49302 3.50833 3.66627 3.76640 3.77765 3.78450 3.79505 3.80191 3.80880 3.81350 3.81889 3.83091 3.83776 3.85476 3.88156 3.88675 3.89860 3.90535 3.92258 3.92472 3.93127 3.94648 3.95823 3.97617 3.98259 3.98712 4.00291 4.00702 4.00833 4.01981 4.02524 4.02741 4.02779 4.04012 4.04441 4.05061 4.06140 4.07716 4.08868 4.09806 4.13643 4.18511 4.31527 4.32338 4.48793 4.75118 4.76031 5.09959 5.10993 5.11887 5.12146 5.12475 5.12965 5.14423 5.15785 5.16342 5.16658 5.21135 5.23330 5.24854 5.28312 5.34844 5.45629 5.46440 5.46799 5.48417 5.49425 5.50942 5.51624 5.52714 5.53640 5.55624 5.57112 5.58613 5.59372 5.59683 5.63672 5.69928 5.71965 5.73396 5.75265 5.75762 5.76153 5.77059 5.77262 5.78772 5.79557 5.80287 5.81331 5.82011 5.85765 5.87966 6.47043 6.50017 6.52928 6.54448 6.56061 6.57258 6.64389 6.74278 6.79456 14.68470 49.96296 49.99279 49.99406 50.00499 50.01140 50.01490 50.01966 50.02491 50.02583 50.03849 50.04215 50.05030 50.05860 50.05961 50.10021 66.95236 66.96092 66.96720 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.089447 -0.471488 -0.416371 -0.421791 -1.091844 0.396239 0.368834 -0.592022 0.260766 -0.641717 0.363566 0.344862 0.252665 -0.672506 0.278697 -0.652819 0.301163 -0.573111 0.292508 0.297673 -0.766717 0.433025 0.256164 -0.648663 0.275946 0.353946 -0.948151 0.472820 0.412510 -0.953253 0.436652 0.452334 -0.734150 0.350532 0.366583 -0.923608 0.426089 0.470482 -0.687365 0.363355 0.335439 -0.630023 0.285991 0.348881 -0.589505 0.296225 0.529759 0.301951 -1.00000 -1.3718 2.4109 -1.2735 3.0523 -185.2999 -144.6553 -168.7101 3.6550 -0.8535 1.2572 -19.0781 21.5664 -2.4883 3.6550 -0.8535 1.2572 -4.9560 43.0632 -46.7608 -7.1577 28.0358 24.7372 2.4489 -31.0931 -31.7476 7.7678 -5505.9614 -2613.5893 -2626.8331 66.9909 -115.3578 -10.8763 54.4893 -7.6212 6.2810 -1195.2815 -1316.7154 -965.3530 33.1536 42.5599 25.1648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OBF3OH CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.3930356 RMSD=3.404e-09 Dipole=-0.5692314,0.7470543,0.7482832 Quadrupole=-14.319803,-0.8197849,15.1395879,1.0949865,1.6388264,4.2615011 PG=C01 [X(B1F3H29O15)] 0 0.4918264686 0.8440144473 -1.4689642826 0 1.0698183069 -0.0532128299 -2.4178163737 0 1.2472368302 2.0278561407 -1.404453767 0 -0.8261910913 1.1911400094 -1.9537209362 0 0.4071423946 0.2347674842 -0.1637825116 0 -3.638585718 1.8678996295 -0.5126173232 0 3.4410230472 -1.6590137236 -0.0184893677 0 -0.4304568588 -2.585723021 -2.5292878915 0 0.11988465 -1.8617942114 -2.8588377949 0 0.6008273866 2.6030267151 3.0833662964 0 -0.1862286501 2.3081942549 2.5782804537 0 -0.0586069684 -2.7546039039 -1.638711647 0 0.4002271421 2.386578043 3.9992823128 0 -2.8898290207 2.4662932466 -0.3078050835 0 -2.246419414 2.3185316154 -1.016366389 0 3.0971441979 -2.0329820883 0.8243918438 0 3.0265907213 -1.2684937359 1.4136573171 0 -0.0545088941 -0.5993727261 3.470736649 0 0.8096257495 -0.405957653 3.0708808671 0 -0.6527351151 0.0279113728 3.0364865391 0 -2.5343732306 -1.0016582688 -1.7371418217 0 -1.9535237132 -1.7127704634 -2.092298617 0 -2.0013823816 -0.2001312665 -1.8750930348 0 3.7922208828 -0.7380434723 -1.524361187 0 2.9539383845 -0.6203030409 -1.9940852471 0 3.9835809465 0.153413276 -1.1654852115 0 -1.3551029784 1.2616393608 1.5906686668 0 -1.9805440168 1.8126001156 1.0597581612 0 -0.7261992317 0.9093159298 0.9112483228 0 0.5053231676 -2.4616706742 0.0667817194 0 1.4421091882 -2.4860899008 0.3730685608 0 -0.0604480129 -2.7485272908 0.8234662674 0 -3.0087901835 -1.084466517 1.0171523306 0 -2.5196761203 -0.305328931 1.3363806018 0 -2.7471115936 -1.1617246135 0.0737368793 0 2.1944855872 0.6312587222 1.8585426863 0 1.595208537 0.5361954026 1.0825362204 0 1.8458221332 1.4082498673 2.339787711 0 -1.1540756656 -2.9013103357 2.1917465005 0 -1.9445791093 -2.4394353091 1.8530528515 0 -0.7522745432 -2.2515448167 2.7982950811 0 3.8499229861 1.7545491146 -0.250323303 0 3.0576640125 2.0997925518 -0.6900822966 0 3.5123473422 1.4495898296 0.6098675343 0 -4.7930181531 0.4178194084 -0.7376845437 0 -4.5941533051 -0.0659022103 0.0808484919 0 0.3640784414 -0.7534887964 -0.1679571555 0 -4.3246032477 -0.1175863669 -1.3992211001 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4918,.844,-1.469;1.0698,-.0532,-2.4178;1.2472,2.0279,-1.4045;-.8262,1.1911,-1.9537;.4071,.2348,-.1638;-3.6386,1.8679,-.5126;3.441,-1.659,-.0185;-.4305,-2.5857,-2.5293;.1199,-1.8618,-2.8588;.6008,2.603,3.0834;-.1862,2.3082,2.5783;-.0586,-2.7546,-1.6387;.4002,2.3866,3.9993;-2.8898,2.4663,-.3078;-2.2464,2.3185,-1.0164;3.0971,-2.033,.8244;3.0266,-1.2685,1.4137;-.0545,-.5994,3.4707;.8096,-.406,3.0709;-.6527,.0279,3.0365;-2.5344,-1.0017,-1.7371;-1.9535,-1.7128,-2.0923;-2.0014,-.2001,-1.8751;3.7922,-.738,-1.5244;2.9539,-.6203,-1.9941;3.9836,.1534,-1.1655;-1.3551,1.2616,1.5907;-1.9805,1.8126,1.0598;-.7262,.9093,.9112;.5053,-2.4617,.0668;1.4421,-2.4861,.3731;-.0604,-2.7485,.8235;-3.0088,-1.0845,1.0172;-2.5197,-.3053,1.3364;-2.7471,-1.1617,.0737;2.1945,.6313,1.8585;1.5952,.5362,1.0825;1.8458,1.4083,2.3398;-1.1541,-2.9013,2.1917;-1.9446,-2.4394,1.8531;-.7523,-2.2515,2.7983;3.8499,1.7545,-.2503;3.0577,2.0998,-.6901;3.5123,1.4496,.6099;-4.793,.4178,-.7377;-4.5942,-.0659,.0808;.3641,-.7535,-.168;-4.3246,-.1176,-1.3992; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/gas/CONF7/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OBF3OH CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1116 A 1002 A 1002 1421 1116 91 91 2138.7041025500 48 48 48 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) -0.0626385161 0.000000 1.428080 0.000000 1.405805 2.321471 0.000000 1.446601 2.314876 2.302367 0.000000 1.442863 2.367011 2.336705 2.374793 0.000000 4.361565 5.430426 4.969127 3.231771 4.376839 0.000000 4.131197 3.736038 4.508504 5.484306 3.579378 7.924906 0.000000 3.706480 2.945651 5.036370 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6.982989 1.968828 2.202909 2.207410 3.925852 4.623790 3.504298 0.973753 0.000000 4.110187 4.691012 5.321024 3.651916 3.457734 3.212034 6.208769 3.764359 4.160500 5.868553 4.987103 3.563397 6.156793 3.650816 3.681196 5.956333 5.928105 4.371036 4.712158 3.818315 1.830344 2.371738 2.297545 6.745094 6.088596 6.969037 3.179853 3.225906 3.012428 3.502605 4.403761 3.209081 0.982078 1.542534 0.000000 3.743877 4.474441 3.673542 4.896050 2.727930 6.416884 3.212857 6.040890 5.724767 2.815636 2.999656 5.363887 3.298981 5.823287 5.552804 2.997072 2.121175 3.028465 2.112680 3.139784 6.160963 6.189475 5.677724 3.983941 4.121398 3.545976 3.615068 4.411859 3.083031 3.953465 3.534199 4.192739 5.543079 4.834581 5.551550 0.000000 2.796848 3.588301 2.920831 3.938399 1.748048 5.631212 3.072171 5.186036 4.843693 3.043667 2.924166 4.579264 3.655038 5.076799 4.726544 2.987160 2.327101 3.116823 2.336302 3.021510 5.231541 5.266016 4.714363 3.639569 3.556576 3.302188 3.080390 3.796806 2.357433 3.347657 3.108214 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3.150587 3.224918 7.980948 7.954679 6.494791 6.813610 5.760146 2.025018 2.940576 2.372893 8.141466 7.320093 8.315888 4.433919 3.907277 4.397875 5.565257 6.481188 5.481351 2.916347 3.282762 2.397563 7.326139 6.452187 7.374450 5.540434 4.651106 5.910537 8.464499 7.740641 8.240769 0.971444 1.505302 4.889184 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4797,-1.2049,-1.2704;1.0211,-2.3892,-.684;1.254,-.8199,-2.3788;-.8444,-1.5313,-1.753;.4177,-.1314,-.3083;-3.6105,.1213,-2.0013;3.4257,-.6267,1.5675;-.519,-3.1906,1.6957;.0339,-3.3106,.9112;.7255,3.6573,-1.6278;-.0779,3.1102,-1.4983;-.1282,-2.3982,2.1191;.544,4.4759,-1.1556;-2.8482,.4705,-2.5088;-2.2245,-.2679,-2.569;3.0969,.0803,2.1681;3.0521,.868,1.6076;.0322,3.115,1.544;.8891,2.7649,1.2488;-.567,2.8985,.8132;-2.5792,-1.9145,.3956;-2.0178,-2.4769,.9768;-2.0379,-1.8281,-.4075;3.7539,-1.8089,.2507;2.9063,-2.2008,-.0046;3.9672,-1.2118,-.4963;-1.2859,1.8937,-.7929;-1.9158,1.5633,-1.4789;-.679,1.1241,-.649;.4813,-.6975,2.3391;1.4248,-.4375,2.4584;-.0701,-.0415,2.8297;-2.9877,.7088,1.2729;-2.4795,1.2271,.6239;-2.7503,-.2232,1.0742;2.2594,1.8687,-.0864;1.6401,1.1154,-.2255;1.9342,2.5645,-.6922;-1.1323,1.2529,3.3662;-1.9238,1.085,2.8201;-.7062,2.0108,2.9239;3.8796,.1326,-1.7628;3.0822,-.1657,-2.2267;3.5586,.876,-1.2232;-4.7915,-.4836,-.6877;-4.5801,.1531,.0146;.3599,-.4215,.6356;-4.3474,-1.2849,-.3647; 0.2502132 0.1887993 0.1782364 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= 1002 RedAO= T EigKep= 1.88D-05 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 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= 1094 1094 1094 1094 1094 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.40424676029 -1471.46126606556 -0.057019305279 -1471.46161634968 -0.000350284115 -1471.46216632889 -0.000549979210 -1471.46220959623 -0.000043267341 -1471.46221101622 -0.000001419987 -1471.46221116946 -0.000000153241 -1471.46221118930 -0.000000019841 -1471.46221118955 -0.000000000246 -1471.46221118989 -0.000000000340 -1471.46221119 10 1.466592265697e+03 -7.783191974066e+03 2.706496033146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322110188 LenY= 11320863616 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. PT8310.700S Tue Nov 5 22:39:12 2024 -24.55433 -24.55316 -24.54692 -19.05014 -19.04168 -19.04138 -19.03848 -19.03656 -19.03488 -19.03348 -19.03346 -19.02637 -19.02568 -19.02411 -19.02315 -19.02138 -19.01977 -19.01974 -6.75513 -1.10303 -1.06218 -1.06005 -0.94656 -0.93788 -0.93203 -0.92998 -0.92731 -0.92571 -0.92067 -0.91962 -0.91788 -0.91409 -0.91074 -0.90725 -0.90261 -0.90077 -0.89350 -0.48503 -0.46270 -0.45587 -0.45142 -0.44965 -0.44608 -0.44382 -0.44212 -0.43973 -0.43861 -0.43348 -0.43297 -0.43122 -0.42734 -0.42670 -0.42035 -0.40727 -0.40123 -0.36156 -0.34703 -0.34472 -0.33655 -0.33290 -0.32670 -0.32480 -0.32268 -0.31776 -0.31549 -0.31230 -0.31148 -0.30611 -0.30054 -0.29783 -0.29627 -0.29021 -0.28135 -0.27929 -0.27745 -0.26152 -0.25000 -0.24475 -0.24061 -0.23791 -0.23604 -0.23441 -0.23249 -0.23031 -0.22927 -0.22572 -0.22459 -0.22025 -0.21870 -0.21455 -0.21175 0.07617 0.09925 0.10557 0.11447 0.12937 0.14189 0.14376 0.15261 0.15523 0.17064 0.18285 0.18417 0.18808 0.19518 0.19581 0.20020 0.20140 0.21404 0.21776 0.22826 0.22906 0.23202 0.23264 0.23480 0.24123 0.24282 0.24821 0.24972 0.25320 0.25703 0.25996 0.26726 0.27051 0.27437 0.27575 0.28025 0.28288 0.28394 0.28948 0.29188 0.29560 0.29756 0.29933 0.30412 0.30549 0.30861 0.31050 0.31305 0.31664 0.32066 0.32532 0.32700 0.32985 0.33206 0.33359 0.33717 0.33939 0.34241 0.34395 0.34721 0.34819 0.35104 0.35367 0.35565 0.35842 0.35970 0.36346 0.36667 0.36806 0.37043 0.37655 0.38022 0.38469 0.38629 0.38955 0.39916 0.40924 0.41885 0.42368 0.42998 0.43832 0.44645 0.45181 0.45871 0.46935 0.47173 0.47820 0.48828 0.49543 0.49908 0.50153 0.51030 0.51681 0.52226 0.52661 0.53781 0.54176 0.54952 0.55241 0.56281 0.56626 0.57053 0.57259 0.57693 0.58385 0.58947 0.59137 0.59662 0.60332 0.60687 0.60758 0.61058 0.61554 0.62071 0.62227 0.62937 0.63504 0.64082 0.64517 0.65063 0.65326 0.65910 0.66191 0.66392 0.66994 0.67403 0.68197 0.68417 0.68734 0.69251 0.69529 0.70320 0.70721 0.70870 0.71033 0.71552 0.73017 0.73441 0.73617 0.74499 0.74811 0.75555 0.76013 0.76766 0.77331 0.77584 0.78148 0.78392 0.78924 0.79529 0.80616 0.81234 0.81776 0.81940 0.82907 0.83258 0.83997 0.84191 0.84860 0.85691 0.85827 0.86678 0.87182 0.87653 0.87678 0.88508 0.89488 0.90414 0.90565 0.91295 0.91420 0.92649 0.93189 0.93460 0.93926 0.94357 0.95196 0.95635 0.96213 0.96572 0.97373 0.97844 0.98392 0.99239 0.99804 1.00047 1.00444 1.00868 1.01718 1.02550 1.02658 1.03237 1.03369 1.03764 1.04077 1.04992 1.05489 1.05809 1.06215 1.06611 1.07026 1.07679 1.07984 1.08462 1.08744 1.09073 1.09639 1.09738 1.10090 1.10446 1.10862 1.11287 1.11700 1.12221 1.12512 1.12576 1.12914 1.13159 1.13581 1.14160 1.14623 1.15126 1.15258 1.15376 1.15659 1.16517 1.16901 1.17202 1.17581 1.17897 1.18453 1.19051 1.19492 1.19930 1.20378 1.20962 1.21244 1.21515 1.22232 1.23098 1.23236 1.23367 1.23751 1.24433 1.24681 1.25527 1.26265 1.26487 1.27042 1.27614 1.27986 1.28825 1.29172 1.29511 1.29791 1.30480 1.30927 1.31472 1.32069 1.32708 1.33301 1.33906 1.34004 1.34840 1.35870 1.36048 1.36394 1.36853 1.37026 1.37793 1.38302 1.38907 1.39176 1.39702 1.41088 1.41279 1.41314 1.41744 1.42518 1.42797 1.44178 1.44813 1.45004 1.45429 1.46026 1.46153 1.46987 1.48051 1.48475 1.48904 1.49577 1.50067 1.51199 1.51431 1.51749 1.52535 1.53552 1.53631 1.54099 1.54448 1.54692 1.55694 1.56655 1.57570 1.57908 1.59042 1.59332 1.59889 1.60377 1.60658 1.61163 1.61789 1.62472 1.63358 1.63882 1.64724 1.64949 1.65315 1.66303 1.68065 1.68163 1.68207 1.69656 1.69740 1.70323 1.70868 1.72991 1.73335 1.74297 1.75348 1.75719 1.76443 1.77710 1.78186 1.79094 1.80025 1.80756 1.81441 1.81937 1.82394 1.83635 1.84915 1.85497 1.87911 1.89541 1.89563 1.90755 1.92293 1.93391 1.96735 1.97840 1.98191 1.98317 1.99236 2.00068 2.01696 2.03310 2.04552 2.05335 2.06258 2.07541 2.07900 2.09581 2.10196 2.10752 2.11511 2.13391 2.13548 2.14160 2.15560 2.16830 2.17322 2.17999 2.19110 2.21535 2.22550 2.22655 2.23907 2.24468 2.26068 2.26628 2.28076 2.28392 2.29381 2.31173 2.31855 2.32099 2.33625 2.34232 2.35534 2.36985 2.37592 2.38651 2.40251 2.41559 2.43325 2.44383 2.46959 2.48237 2.51484 2.61154 2.65226 2.67955 2.73276 2.76625 2.78891 2.79734 2.80916 2.81734 2.82923 2.83289 2.83416 2.84453 2.86312 2.86529 2.87216 2.88708 2.89565 2.91717 2.92365 2.93159 2.94478 2.96412 2.98073 2.99008 2.99880 3.02507 3.02730 3.03863 3.04951 3.10356 3.11298 3.13108 3.13310 3.15316 3.16443 3.21729 3.22880 3.23316 3.25188 3.27017 3.27596 3.27989 3.28294 3.30247 3.30882 3.31400 3.32088 3.33380 3.33762 3.35016 3.35947 3.36857 3.37857 3.39300 3.39752 3.40027 3.40679 3.41353 3.42171 3.42263 3.43712 3.44969 3.45103 3.45923 3.46696 3.47713 3.48547 3.49066 3.49233 3.50942 3.51152 3.52069 3.52529 3.53365 3.53938 3.54515 3.54750 3.55280 3.55815 3.56197 3.56994 3.57279 3.57553 3.58245 3.58616 3.59602 3.60503 3.61354 3.61727 3.62426 3.63557 3.64313 3.64838 3.65363 3.65994 3.66381 3.66562 3.67562 3.68269 3.68287 3.69419 3.70410 3.71731 3.73632 3.75385 3.76569 3.77124 3.79725 3.83250 3.85109 3.86330 3.86996 3.89274 3.95787 3.97575 3.99337 3.99857 4.00898 4.02011 4.04771 4.05347 4.06933 4.08307 4.10069 4.10209 4.11738 4.13683 4.15309 4.17102 4.18477 4.19970 4.21916 4.22296 4.23224 4.24246 4.25168 4.25289 4.25746 4.26731 4.27525 4.28261 4.30256 4.30543 4.30685 4.31991 4.32207 4.33304 4.34013 4.34769 4.35061 4.35879 4.36987 4.38254 4.38383 4.40561 4.40741 4.40999 4.42286 4.43245 4.43831 4.44814 4.45734 4.46030 4.48130 4.48781 4.49028 4.49886 4.51606 4.52192 4.55414 4.57070 4.60456 4.71812 4.74132 4.75764 4.76419 4.79810 4.80225 4.82088 4.82355 4.83062 4.84121 4.84234 4.85478 4.86033 4.86126 4.86959 4.87635 4.88313 4.89240 4.89843 4.90877 4.91556 4.93455 4.93616 4.94261 4.95067 4.96325 4.96502 4.98026 4.98392 4.98759 4.99746 5.00248 5.00970 5.01707 5.02882 5.04150 5.05617 5.07256 5.08089 5.09536 5.09930 5.10359 5.10646 5.11427 5.11482 5.12277 5.12852 5.13286 5.13665 5.13741 5.14163 5.14660 5.15254 5.16002 5.16429 5.18886 5.20173 5.23486 5.26443 5.26565 5.27101 5.27943 5.30155 5.30661 5.30801 5.31286 5.31799 5.32197 5.33344 5.33904 5.34292 5.34976 5.35569 5.36018 5.36490 5.36741 5.37785 5.38276 5.38570 5.39268 5.39508 5.40233 5.41017 5.41111 5.41609 5.41706 5.42183 5.42742 5.43340 5.44101 5.44818 5.45427 5.45577 5.46976 5.47363 5.48231 5.48274 5.49244 5.49784 5.49867 5.51032 5.51469 5.52204 5.52276 5.53538 5.54318 5.54509 5.55150 5.55362 5.55860 5.56276 5.57193 5.57719 5.58365 5.59563 5.60593 5.61689 5.63328 5.64824 5.65590 5.66644 5.67406 5.67655 5.68298 5.68913 5.68949 5.69077 5.69441 5.70101 5.70458 5.70733 5.71299 5.71634 5.71878 5.73045 5.73564 5.74334 5.74750 5.75964 5.76690 5.77790 5.78047 5.78488 5.78785 5.79314 5.80785 5.81678 5.82210 5.83135 5.83720 5.84926 5.85756 5.87391 5.89304 5.90905 5.91354 5.93097 5.93243 5.94148 5.96030 5.97165 5.98760 6.00761 6.01534 6.02183 6.03344 6.06552 6.07988 6.11180 6.29441 6.61816 6.64114 6.65661 6.67703 6.71424 6.74533 6.75001 6.75506 6.75669 6.76868 6.80172 6.83094 6.85427 6.87777 6.92153 6.95983 6.97225 7.00366 7.04532 7.05284 7.06116 7.06684 7.07725 7.08004 7.08425 7.09383 7.10403 7.11491 7.11753 7.12021 7.12451 7.13156 7.13227 7.13687 7.14293 7.14655 7.16285 7.16831 7.17361 7.18335 7.19087 7.19662 7.20403 7.21177 7.22304 7.22648 7.22889 7.24140 7.25701 7.26467 7.35061 7.45871 7.47971 7.50150 7.56849 7.59261 7.79790 8.15769 8.18131 14.43658 14.45297 14.45476 14.46179 14.46285 14.46848 14.47176 14.47573 14.47714 14.48113 14.48222 14.48384 14.48461 14.48991 14.49055 14.49349 14.49602 14.49772 14.49937 14.50143 14.50969 14.51137 14.51554 14.52430 14.52983 14.53122 14.53908 14.54132 14.54268 14.54951 14.55389 14.55623 14.55892 14.56293 14.56675 14.57372 14.57922 14.58289 14.59080 14.60292 14.60832 14.65212 14.66814 14.69702 14.72918 14.74928 14.75363 14.76951 14.77604 14.77886 14.78254 14.78668 14.78698 14.79414 14.80235 14.81754 14.83544 14.85747 14.87516 14.88536 15.08321 15.14752 15.15725 15.16664 15.17445 15.17796 15.18359 15.18888 15.19090 15.19422 15.19463 15.19906 15.20180 15.21587 15.22162 16.16804 19.46759 19.47045 19.48242 19.49078 19.51552 19.51663 19.52429 19.56811 19.57976 19.59395 19.62860 19.68037 19.71754 19.75542 19.76284 50.09811 50.10643 50.11693 50.13345 50.13635 50.14465 50.14619 50.14963 50.15976 50.16305 50.16940 50.17993 50.19998 50.21265 50.35785 67.10490 67.18014 67.19478 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.427127 -0.502061 -0.513439 -0.568194 -1.300854 0.375597 0.386243 -0.623000 0.269369 -0.583790 0.364798 0.354305 0.212149 -0.670335 0.284308 -0.679183 0.277827 -0.549294 0.269913 0.258698 -0.671459 0.372685 0.271562 -0.636277 0.273999 0.344663 -1.000457 0.447721 0.607652 -0.944795 0.434677 0.444744 -0.715772 0.324864 0.384227 -0.919910 0.558709 0.381706 -0.692903 0.334062 0.323468 -0.629643 0.299497 0.326512 -0.544980 0.262760 0.609676 0.262829 -1.00000 -1.3206 2.3725 -1.1000 2.9296 -182.0208 -143.4049 -165.9626 3.6261 -0.5669 0.9374 -18.2247 20.3912 -2.1665 3.6261 -0.5669 0.9374 -4.4612 40.7257 -43.4985 -6.4876 27.7450 23.3415 2.3042 -29.3742 -29.7834 7.7058 -5407.4882 -2596.9395 -2588.7667 60.1154 -105.6258 -5.5073 51.3658 -6.4119 4.7013 -1184.5769 -1296.4161 -952.5374 29.0417 40.2065 24.8173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 05-Nov-2024 0 Single Point 14H2OBF3OH CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4622112 RMSD=3.317e-09 Dipole=-0.5482184,0.6776286,0.754177 Quadrupole=-13.6821658,-0.5484792,14.230645,0.8929777,1.7195202,4.1451555 PG=C01 [X(B1F3H29O15)] 0 0.4918264686 0.8440144473 -1.4689642826 0 1.0698183069 -0.0532128299 -2.4178163737 0 1.2472368302 2.0278561407 -1.404453767 0 -0.8261910913 1.1911400094 -1.9537209362 0 0.4071423946 0.2347674842 -0.1637825116 0 -3.638585718 1.8678996295 -0.5126173232 0 3.4410230472 -1.6590137236 -0.0184893677 0 -0.4304568588 -2.585723021 -2.5292878915 0 0.11988465 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