Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2O CONF1 gas EM64L-G16RevC.01 4-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4353,-1.3285,-1.4452;1.4803,-1.739,1.4388;2.3968,-1.4975,-1.7136;-2.2094,-2.1587,-1.4913;-2.5988,-2.9368,-1.8944;.6188,1.2057,1.4172;.5979,1.3225,.4437;-2.1994,-2.3224,-.5018;1.5589,1.3801,1.6573;.5523,-1.4947,1.2757;.5145,-.5269,1.4592;3.3123,-1.3039,-1.4609;3.4009,-.3416,-1.5707;3.3185,1.314,1.5857;3.4961,1.566,.6696;3.4753,.3566,1.604;-3.6159,.2756,-1.2376;-3.1811,-.5565,-1.4963;-3.7729,.1765,-.2819;3.3499,-1.5513,1.1704;3.3955,-1.5209,.1774;4.0179,-2.1754,1.4585;-3.4416,.0414,1.5624;-4.1532,.1312,2.1986;-2.8563,.844,1.6764;-1.996,2.3151,-1.2876;-2.6209,1.5339,-1.3342;-2.37,2.9973,-1.8478;-1.9471,2.1815,1.6646;-1.0102,1.9392,1.793;-1.9923,2.4905,.7478;-2.1174,-2.3865,1.1022;-1.1868,-2.2437,1.3435;-2.5905,-1.5924,1.4107;3.1969,1.5369,-1.3848;3.5801,2.1319,-2.0308;2.2212,1.629,-1.4555;.5325,1.3422,-1.3366;.4107,.376,-1.4992;-.425,-1.7059,-1.7059;-.3365,1.7767,-1.4705;.4755,-1.4651,-.4712; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520691/Gau-260646.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520691/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF1/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 14H2O CONF1 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 7 8 9 10 10 10 12 12 13 14 14 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 38 32 14 11 33 42 13 21 35 15 16 20 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 33 34 36 37 38 39 41 1.9869 1.7055 0.975 0.9845 0.9734 1.8981 0.9693 0.9589 1.0029 1.8738 1.8534 0.9807 0.9858 1.7362 1.8256 1.7816 1.6074 1.7623 0.9858 1.8948 1.7487 0.9725 1.6547 1.8987 0.9666 0.9704 1.9606 0.9739 0.9735 1.6071 1.8788 0.9945 0.9585 0.9587 0.9999 1.8484 1.6173 1.0014 0.9587 1.7542 0.9762 0.9685 0.9719 0.9745 0.9582 0.9825 1.717 0.9873 0.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 6 2 2 2 11 11 33 3 3 13 12 9 9 15 14 18 18 19 4 17 2 2 2 16 16 21 19 19 19 24 24 25 27 27 28 25 25 30 6 8 8 33 10 13 13 36 35 7 7 7 37 37 39 1 26 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 9 10 10 10 10 10 10 12 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 30 32 32 32 33 35 35 35 37 38 38 38 38 38 38 40 41 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 14 11 33 42 33 42 42 13 21 21 35 15 16 16 20 19 27 27 17 23 16 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 29 33 34 34 32 36 37 37 38 37 39 41 39 41 41 4 38 95.4509 143.3288 94.6775 111.4503 99.8243 104.2869 152.9445 151.6691 106.641 118.8224 122.7172 98.4747 98.3069 106.8605 103.947 98.1333 97.9025 103.1724 136.8656 110.0202 159.331 104.5798 140.338 102.3268 110.2611 99.6563 90.1223 104.7293 106.2225 103.7076 163.3483 102.2509 101.3961 104.2032 161.0278 104.2241 112.1253 103.8027 164.0332 160.4837 97.3516 100.9135 125.4212 100.8394 121.5104 106.7422 120.9138 99.0587 93.6801 106.4772 118.6222 116.7015 106.5284 110.2484 121.7708 109.4666 104.1548 104.386 158.2876 106.9051 104.9884 105.45 158.1276 120.3542 101.0931 106.8857 162.9412 92.0012 99.0991 100.0086 105.8669 142.0047 107.5601 155.9483 163.7359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 4 6 12 23 17 23 1 1 6 4 6 12 23 17 23 1 1 7 8 11 21 25 27 34 39 42 7 8 11 21 25 27 34 39 42 38 32 10 20 29 26 32 38 10 38 32 10 20 29 26 32 38 10 8 1 12 4 1 1 6 11 4 8 1 12 4 1 1 6 11 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.5138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.518 167.413 175.3344 177.1519 179.8417 176.2686 168.3237 182.1353 183.059 173.6734 184.6444 186.7466 173.3659 186.1351 193.9013 172.392 187.1746 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 39 40 42 3 3 3 39 39 39 40 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 20 10 10 10 1 1 5 5 18 18 40 40 5 8 40 5 8 18 7 7 7 9 9 9 30 30 30 9 9 9 11 11 11 30 30 30 7 11 30 7 9 11 6 6 2 11 42 3 21 3 3 3 13 13 13 12 12 9 15 14 14 14 19 27 18 27 18 18 19 19 17 17 17 19 19 24 24 34 34 19 19 24 24 25 25 27 28 25 31 8 34 13 36 35 35 35 7 37 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 12 12 12 12 12 12 12 12 13 13 14 14 16 16 16 17 17 17 17 17 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 26 26 29 29 32 32 35 35 37 37 37 38 38 38 3 3 3 10 10 10 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 10 20 20 20 12 12 32 32 32 32 32 32 18 18 18 40 40 40 10 10 10 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 9 9 9 30 30 30 14 14 33 33 33 13 13 20 20 20 20 20 20 35 35 16 16 20 20 20 18 18 19 19 26 26 26 26 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 41 41 30 30 33 33 37 37 38 38 38 41 41 41 12 12 12 2 11 33 2 11 33 2 11 33 7 37 41 7 37 41 7 37 41 4 4 4 11 33 42 16 21 22 13 21 33 34 33 34 33 34 17 17 17 1 1 1 2 33 42 2 33 42 2 33 42 37 39 41 37 39 41 37 39 41 14 14 14 29 29 29 15 16 32 32 32 35 35 2 16 22 2 16 22 36 37 20 20 2 21 22 4 4 23 23 28 41 28 41 24 25 34 30 31 30 31 30 31 8 33 8 33 8 33 38 38 6 6 10 10 38 38 7 39 41 26 26 26 56.4071 -165.5829 -43.95 -8.9083 97.8862 -151.5264 -104.8748 1.9197 112.5072 140.9188 -112.2867 -1.6993 -95.5255 -3.1219 162.7168 108.2041 -159.3922 6.4465 -0.5127 91.891 -102.2703 150.9735 -74.7138 32.0981 -54.245 154.7879 49.3024 54.7762 -47.8146 -167.6253 -63.7785 45.5915 125.0218 -124.5682 -111.1376 -0.7276 -3.5084 106.9016 131.6537 17.294 -84.1136 -148.1418 -32.1795 69.3501 101.9749 -92.2414 -1.1509 -3.1957 162.588 -106.3215 -157.7845 7.9992 99.0897 1.87 108.2085 -142.3954 -102.996 3.3425 112.7387 145.9623 -107.6992 1.697 -45.4946 56.501 -163.6761 32.7223 152.9909 -68.9666 52.9025 -54.5488 -148.6774 61.3664 -38.9795 63.896 -47.2934 -8.4149 -106.9406 124.7728 100.4434 1.9177 -126.3688 -169.0356 -51.7879 49.9068 -56.0136 -56.0693 46.585 164.0632 -24.6822 86.9564 69.9437 -47.5968 125.08 -11.2427 -124.0174 99.6599 165.3555 49.8723 -67.9164 -107.9741 2.2801 127.148 -122.5978 -11.3757 98.8785 5.4366 115.0897 132.3597 -117.9872 -94.2075 15.4456 -63.1968 170.9909 66.5707 -44.4329 39.6254 -71.7476 34.6866 161.3909 60.8682 -39.1778 169.9685 -32.3964 -138.8672 70.5644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1305.6803354174 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.81D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 19 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00231 0.00444 0.00645 0.00663 0.00716 0.00737 0.00762 0.00789 0.00824 0.00886 0.00912 0.01033 0.01162 0.01244 0.01457 0.01575 0.01769 0.02081 0.02114 0.02424 0.02641 0.02747 0.02800 0.03079 0.03130 0.03189 0.03413 0.03484 0.03636 0.03766 0.04035 0.04078 0.04176 0.04269 0.04374 0.04517 0.04578 0.04625 0.04739 0.04944 0.05062 0.05096 0.05168 0.05314 0.05402 0.05416 0.05557 0.05676 0.05742 0.05863 0.05928 0.05969 0.06203 0.06289 0.06458 0.06544 0.06690 0.06761 0.06867 0.07027 0.07192 0.07368 0.07423 0.07514 0.07647 0.07765 0.07923 0.08296 0.08467 0.08654 0.09041 0.09120 0.09260 0.10102 0.10856 0.10878 0.11215 0.11451 0.11832 0.12032 0.12313 0.12653 0.13140 0.13370 0.14911 0.15255 0.15615 0.16341 0.17442 0.18138 0.18648 0.37041 0.38423 0.41876 0.42724 0.43090 0.44766 0.45872 0.46698 0.47339 0.48071 0.48243 0.49404 0.49746 0.50079 0.50607 0.50849 0.51812 0.52097 0.52256 0.52812 0.53153 0.53986 0.54519 0.55733 0.55769 0.55817 0.55887 0.56809 -3.17837446e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 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0.80125 0.99421 -0.74101 -2.85684 -1.21269 0.78855 2.19000 -2.12346 -1.87525 0.09447 -0.10773 1.86199 2.28671 0.27127 -1.45945 -2.56124 -0.51007 1.21323 1.77910 -1.59877 -0.06172 -0.04955 2.85576 -1.89038 -2.77570 0.12962 1.66666 -0.01983 1.85941 -2.51770 -1.80624 0.07299 1.97908 2.60894 -1.79501 0.11107 -0.77253 1.00809 -2.90456 0.54349 2.70817 -1.22819 0.88431 -1.02017 -2.48342 1.16512 -0.58638 1.12266 -0.88322 -0.18933 -1.86165 2.17940 1.74150 0.06918 -2.17296 -3.03671 -0.95653 0.88569 -0.99266 -0.93019 0.84072 2.87671 -0.47360 1.60032 1.47036 -0.73297 2.17612 -0.23562 -2.08631 1.78514 2.71585 0.67133 -1.31939 -1.88576 0.09949 2.14274 -2.15520 -0.29708 1.68817 -0.01997 1.97918 2.25507 -2.02897 -1.70673 0.29242 -1.03807 3.05021 1.28218 -0.75727 0.68191 -1.36019 0.66057 2.93076 1.01655 -0.75338 2.94199 -0.68234 -2.54422 1.15021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001557 0.000483 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.588744e-07 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 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 7 8 9 10 10 10 12 12 13 14 14 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 38 32 14 11 33 42 13 21 35 15 16 20 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 33 34 36 37 38 39 41 1.9081 1.7523 0.9763 0.9857 0.9758 1.8941 0.9746 0.9619 1.0006 1.8841 1.8708 0.9811 0.984 1.7725 1.853 1.8077 1.6496 1.8098 0.9858 1.8632 1.7697 0.9739 1.6855 1.9134 0.9714 0.9731 1.9465 0.9755 0.9757 1.6513 1.8811 0.9952 0.9618 0.9619 0.9986 1.8566 1.6565 0.9991 0.9619 1.8119 0.9768 0.9732 0.9756 0.9762 0.9618 0.9844 1.7556 0.9861 0.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 6 2 2 2 11 11 33 3 3 13 12 9 9 15 14 18 18 19 4 17 2 2 2 16 16 21 19 19 19 24 24 25 27 27 28 25 25 30 6 8 8 33 10 13 13 36 35 7 7 7 37 37 39 1 26 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 9 10 10 10 10 10 10 12 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 30 32 32 32 33 35 35 35 37 38 38 38 38 38 38 40 41 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 14 11 33 42 33 42 42 13 21 21 35 15 16 16 20 19 27 27 17 23 16 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 29 33 34 34 32 36 37 37 38 37 39 41 39 41 41 4 38 94.322 139.7034 95.7391 114.7729 100.8161 104.7935 154.0828 154.0199 107.2314 122.1289 125.545 97.017 97.5573 101.1171 103.7267 98.9144 97.1142 100.5857 142.7425 106.3181 156.0446 104.9546 138.6388 104.4033 111.7593 100.6413 87.2038 104.8879 108.0433 107.6888 162.2761 102.6694 104.6758 104.6918 160.6814 104.8744 118.2026 106.8286 163.032 161.2011 95.4906 100.5292 127.2833 98.195 122.8735 107.1681 125.119 97.9416 90.0846 106.8893 120.7631 113.7835 106.8101 107.9787 123.8478 113.8831 107.1706 104.8823 156.4243 110.0738 108.5383 105.6763 159.3253 123.0978 101.281 107.0855 159.0705 91.1936 100.5692 101.8357 107.1117 140.5122 106.8252 155.2399 161.4283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 6 4 6 12 23 17 23 1 1 6 4 6 12 23 17 23 1 7 8 11 21 25 27 34 39 42 7 8 11 21 25 27 34 39 38 32 10 20 29 26 32 38 10 38 32 10 20 29 26 32 38 8 1 12 4 1 1 6 11 4 8 1 12 4 1 1 6 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4057 167.0637 173.8425 173.9693 178.296 176.3098 166.4479 185.7448 181.7487 171.2846 185.5444 190.765 172.8668 188.5601 194.0933 171.7387 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 39 40 42 3 3 3 39 39 39 40 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 20 10 10 10 1 1 5 5 18 18 40 40 5 8 40 5 8 18 7 7 7 9 9 9 30 30 30 9 9 9 11 11 11 30 30 30 7 11 30 7 9 11 6 6 2 11 42 3 21 3 3 3 13 13 13 12 12 9 15 14 14 14 19 27 18 27 18 18 19 19 17 17 17 19 19 24 24 34 34 19 19 24 24 25 25 27 28 25 31 8 34 13 36 35 35 35 7 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 12 12 12 12 12 12 12 12 13 13 14 14 16 16 16 17 17 17 17 17 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 26 26 29 29 32 32 35 35 37 37 37 38 38 3 3 3 10 10 10 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 10 20 20 20 12 12 32 32 32 32 32 32 18 18 18 40 40 40 10 10 10 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 9 9 9 30 30 30 14 14 33 33 33 13 13 20 20 20 20 20 20 35 35 16 16 20 20 20 18 18 19 19 26 26 26 26 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 41 41 30 30 33 33 37 37 38 38 38 41 41 12 12 12 2 11 33 2 11 33 2 11 33 7 37 41 7 37 41 7 37 41 4 4 4 11 33 42 16 21 22 13 21 33 34 33 34 33 34 17 17 17 1 1 1 2 33 42 2 33 42 2 33 42 37 39 41 37 39 41 37 39 41 14 14 14 29 29 29 15 16 32 32 32 35 35 2 16 22 2 16 22 36 37 20 20 2 21 22 4 4 23 23 28 41 28 41 24 25 34 30 31 30 31 30 31 8 33 8 33 8 33 38 38 6 6 10 10 38 38 7 39 41 26 26 61.7884 -160.5761 -39.5577 -11.2938 96.3711 -151.742 -106.0711 1.5937 113.4807 135.1703 -117.1649 -5.2779 -94.0633 -2.4163 162.0494 112.6706 -155.6825 8.7833 1.9005 93.5475 -101.9868 148.4683 -79.2657 30.3456 -59.5438 148.3223 45.8786 56.9798 -42.4314 -163.6864 -69.4753 45.1868 125.4847 -121.6496 -107.4633 5.4024 -6.1769 106.6888 131.0171 15.566 -83.5962 -146.7762 -29.2566 69.4667 101.9563 -91.6095 -3.5142 -2.8086 163.6257 -108.2791 -159.0166 7.4177 95.5129 -1.1394 106.5447 -144.2325 -103.4963 4.1878 113.4106 149.4439 -102.872 6.3509 -44.297 57.7039 -166.4194 31.0889 155.0816 -70.4045 50.7251 -58.3974 -142.2618 66.8305 -33.5141 64.3939 -50.5157 -10.8466 -106.6732 124.8927 99.7731 3.9465 -124.4875 -174.0616 -54.8762 50.7402 -56.9007 -53.3081 48.1888 164.814 -27.2022 91.6355 84.2956 -41.9457 124.6618 -13.4822 -119.5514 102.3047 155.5979 38.4214 -75.6197 -108.023 5.7121 122.7575 -123.5075 -16.9989 96.7361 -1.132 113.4056 129.2256 -116.2367 -97.7997 16.7379 -59.5522 174.7349 73.4864 -43.3689 39.0027 -78.0066 37.8715 167.9509 58.2325 -43.2094 168.591 -38.9972 -145.7232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0466131117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4353,-1.3285,-1.4452;1.4803,-1.739,1.4388;2.3968,-1.4975,-1.7136;-2.2094,-2.1587,-1.4913;-2.5988,-2.9368,-1.8944;.6188,1.2057,1.4172;.5979,1.3225,.4437;-2.1994,-2.3224,-.5018;1.5589,1.3801,1.6573;.5523,-1.4947,1.2757;.5145,-.5269,1.4592;3.3123,-1.3039,-1.4609;3.4009,-.3416,-1.5707;3.3185,1.314,1.5857;3.4961,1.566,.6696;3.4753,.3566,1.604;-3.6159,.2756,-1.2376;-3.1811,-.5565,-1.4963;-3.773,.1765,-.2819;3.3499,-1.5513,1.1704;3.3955,-1.5208,.1774;4.0179,-2.1754,1.4585;-3.4416,.0414,1.5624;-4.1532,.1312,2.1986;-2.8563,.844,1.6764;-1.996,2.3151,-1.2876;-2.6209,1.534,-1.3342;-2.37,2.9972,-1.8478;-1.9471,2.1815,1.6646;-1.0102,1.9392,1.793;-1.9923,2.4905,.7478;-2.1174,-2.3865,1.1022;-1.1868,-2.2437,1.3435;-2.5905,-1.5924,1.4107;3.1969,1.5369,-1.3848;3.5801,2.1319,-2.0308;2.2212,1.629,-1.4555;.5325,1.3422,-1.3366;.4107,.376,-1.4992;-.425,-1.7059,-1.7059;-.3365,1.7767,-1.4705;.4755,-1.4651,-.4711; 0.000000 3.094843 0.000000 1.986947 3.291757 0.000000 2.772387 4.730252 4.658749 0.000000 3.463276 5.402181 5.201943 0.958906 0.000000 3.827482 3.068234 4.502306 5.270451 6.203230 0.000000 3.259121 3.337848 3.980190 4.872746 5.816058 0.980739 0.000000 2.969781 4.200750 4.824280 1.002927 1.573589 4.906385 4.690816 0.000000 4.269024 3.127724 4.510622 6.052822 6.966780 0.985775 1.549077 5.700413 0.000000 2.728484 0.973402 3.512526 3.965328 4.696608 2.704921 2.937751 3.378795 3.069705 0.000000 3.014077 1.549947 3.814654 4.334529 5.171755 1.736243 2.111446 3.799336 2.183197 0.985766 0.000000 2.877154 3.457426 0.969299 5.587618 6.147825 4.672994 4.230020 5.686491 4.472322 3.891405 4.118050 0.000000 3.127996 3.833852 1.537756 5.897805 6.544936 4.366049 3.831951 6.035671 4.096068 4.188801 4.188780 0.972523 0.000000 4.947927 3.566714 4.431645 7.217012 8.074304 2.707090 2.950541 6.930228 1.762310 3.954325 3.356623 4.016870 3.565247 0.000000 4.713663 3.946895 4.033976 7.148101 7.999768 2.994560 2.917121 6.994993 2.182414 4.289620 3.727337 3.578959 2.943996 0.966586 0.000000 4.623697 2.898068 3.950567 6.944297 7.744633 2.985884 3.249382 6.619164 2.173284 3.475477 3.093140 3.489573 3.251409 0.970375 1.528460 0.000000 4.362211 6.098617 6.286766 2.822859 3.432981 5.083916 4.656082 3.049199 6.031490 5.179222 4.997755 7.109535 7.051826 7.558789 7.475488 7.639806 0.000000 3.698246 5.633933 5.660886 1.873796 2.482553 5.102284 4.644889 2.251861 6.013555 4.743600 4.732170 6.536394 6.585957 7.432496 7.333528 7.399521 0.973893 0.000000 4.618193 5.850343 6.551152 3.059433 3.697415 4.820174 4.576493 2.961220 5.799798 4.891472 4.680699 7.333662 7.307110 7.420946 7.461552 7.491747 0.973522 1.536926 0.000000 3.922521 1.898065 3.037902 6.193513 6.833705 3.888596 4.044768 5.846838 3.469599 2.800169 3.028552 2.643207 2.996632 2.895463 3.160688 1.960564 7.593360 7.124240 7.471928 0.000000 3.381194 2.303594 2.138628 5.882700 6.498336 4.084288 3.997707 5.692643 3.738834 3.048047 3.306172 1.654699 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2.187917 3.113044 3.078538 2.308961 7.288678 6.802492 7.328323 0.995161 0.000000 4.741178 2.592224 3.702302 6.898911 7.451136 4.913376 5.111242 6.520564 4.434384 3.556035 3.918662 3.190125 3.686234 3.567738 3.874362 2.597305 8.387433 7.909319 8.282500 0.961774 1.574927 0.000000 5.105194 5.298368 6.814849 4.082431 4.763918 4.399390 4.556151 3.489666 5.342347 4.344842 4.104311 7.498152 7.573927 7.042044 7.301897 7.080555 2.822402 3.191309 1.881147 7.092536 7.234721 7.882522 0.000000 6.053926 6.049566 7.751502 4.882586 5.474784 5.123152 5.370894 4.257827 6.039030 5.123125 4.876885 8.418419 8.497585 7.767921 8.089093 7.822260 3.527853 3.968097 2.558461 7.865570 8.074969 8.624805 0.961866 0.000000 5.020977 5.099129 6.610142 4.524970 5.319750 3.660621 3.852450 3.998399 4.608036 4.180189 3.723367 7.217700 7.180845 6.370482 6.631359 6.519320 3.041344 3.523633 2.248316 6.784712 6.941698 7.621806 0.998573 1.574936 0.000000 4.412013 6.070957 5.786245 4.686233 5.533303 3.995838 3.359377 4.875901 4.805649 5.304597 4.755944 6.414862 6.049326 6.233649 5.977803 6.622452 2.643366 3.227019 3.027428 7.185803 6.907937 8.138368 4.007860 4.726472 3.480076 0.000000 4.155049 5.971668 5.758423 3.889055 4.690581 4.327596 3.751666 4.107441 5.213485 5.128887 4.729794 6.494704 6.270771 6.680173 6.472890 6.944380 1.651322 2.280571 2.147528 7.254726 6.975796 8.182784 3.450097 4.194431 3.153613 0.999085 0.000000 5.227807 7.019878 6.546596 5.376722 6.158101 4.851111 4.201054 5.654073 5.615559 6.263851 5.707396 7.166424 6.743454 6.993534 6.679875 7.442887 3.117891 3.787215 3.591428 8.077911 7.762757 9.032368 4.693842 5.316045 4.192650 0.961937 1.574601 0.000000 5.142470 5.172511 6.449903 5.426500 6.328213 2.775930 2.946977 5.049048 3.660770 4.389408 3.624827 6.915418 6.666707 5.458431 5.667765 5.832450 3.770549 4.335290 3.304878 6.552711 6.689696 7.450793 2.646852 3.126323 1.656542 2.886727 3.073930 3.562698 0.000000 4.774334 4.452009 5.868958 5.509446 6.442812 1.853006 2.201449 5.095357 2.702688 3.772286 2.901938 6.235246 5.969720 4.507373 4.773757 4.889037 4.292448 4.694465 3.887840 5.710306 5.894696 6.604128 3.179210 3.744348 2.237993 3.253224 3.536421 4.022754 0.976826 0.000000 4.899179 5.474916 6.231806 5.227951 6.137783 2.996109 2.843231 5.029257 3.881176 4.688197 3.950576 6.741045 6.422528 5.597196 5.639364 6.019665 3.327156 3.956740 3.097116 6.757128 6.753859 7.692318 3.029628 3.611605 2.154762 1.953542 2.296117 2.601205 0.973160 1.545810 0.000000 3.687398 3.632316 5.245566 2.638094 3.157369 4.581786 4.698733 1.649560 5.311827 2.797209 3.252222 5.958919 6.373725 6.547296 6.806070 6.206219 3.757370 3.304931 3.254633 5.470959 5.578483 6.087401 2.812657 3.455151 3.331730 5.307677 4.667052 6.172598 4.523235 4.484845 4.822155 0.000000 3.303665 2.674441 4.641387 3.081231 3.699403 3.922285 4.117932 2.185739 4.548789 1.863186 2.409371 5.256906 5.675432 5.675157 5.981871 5.284333 4.247303 3.814816 3.800813 4.534799 4.711219 5.155602 3.234337 3.930854 3.496909 5.346768 4.857207 6.270182 4.398428 4.151449 4.747265 0.975562 0.000000 4.130364 4.073281 5.772602 3.055838 3.663938 4.355476 4.524746 2.167508 5.180306 3.155119 3.330284 6.472877 6.765829 6.616258 6.901752 6.403932 3.337401 3.134862 2.644976 5.947046 6.095573 6.632181 1.856575 2.489752 2.437072 4.837167 4.208038 5.672444 3.784660 3.888199 4.148917 0.976240 1.555454 0.000000 4.025670 4.689164 3.167931 6.667921 7.462441 3.820759 3.174812 6.792732 3.460498 4.838510 4.436124 2.856526 1.913378 2.911472 1.982737 3.231545 6.896305 6.730891 7.201624 4.128594 3.560252 4.875044 7.545147 8.428233 6.940576 5.340803 5.851249 5.907088 6.020579 5.319801 5.677092 7.047953 6.379235 7.188485 0.000000 4.806174 5.646591 3.891373 7.399706 8.174242 4.632585 3.956641 7.600952 4.257753 5.795296 5.375983 3.541798 2.568246 3.620549 2.654614 4.024101 7.503671 7.375445 7.878071 4.988357 4.388770 5.671159 8.322244 9.200331 7.689379 5.763583 6.352246 6.203896 6.677583 6.021659 6.254184 7.940614 7.303567 8.058749 0.961791 0.000000 3.533859 4.593609 3.155490 5.997962 6.828129 3.356439 2.545996 6.157834 3.238970 4.541633 4.077477 3.145405 2.316660 3.237665 2.444227 3.606050 5.988536 5.879662 6.324943 4.439435 3.896271 5.285221 6.772019 7.660614 6.166198 4.365669 4.886411 4.930599 5.252574 4.642881 4.822845 6.481543 5.900924 6.546401 0.984378 1.565361 0.000000 2.714693 4.317243 3.366072 4.619794 5.509906 2.783471 1.807709 4.790076 3.200620 3.897669 3.411726 3.807829 3.323692 4.041701 3.571618 4.331959 4.245272 4.208910 4.594811 4.880423 4.439752 5.816323 5.201496 6.104892 4.653902 2.757706 3.161127 3.458691 3.923820 3.528167 3.384987 5.198360 4.800787 5.141218 2.698025 3.288629 1.755583 0.000000 1.752345 3.855521 2.686199 3.782218 4.642411 3.080367 2.212293 3.998111 3.547704 3.407496 3.158441 3.321887 3.068125 4.329117 3.913305 4.402823 3.932317 3.682611 4.310609 4.539188 4.029296 5.445850 5.009466 5.956567 4.631639 3.110332 3.209761 3.878199 4.243901 3.879661 3.786248 4.562157 4.189370 4.652485 3.053039 3.736805 2.252406 0.986139 0.000000 0.976320 3.728977 2.726893 1.870803 2.552892 4.502386 3.970756 2.234628 5.055880 3.203070 3.589953 3.679988 4.032268 5.801450 5.574022 5.510136 3.665067 2.899796 4.008052 4.778235 4.274301 5.498679 4.833530 5.762606 4.921744 4.426598 3.962736 5.200179 5.306888 5.101087 5.041283 3.321099 3.190861 3.804341 4.931625 5.667853 4.365845 3.305065 2.336168 0.000000 3.240402 4.985788 4.213185 4.570972 5.465316 3.138119 2.225402 4.788118 3.731583 4.420020 3.890988 4.738368 4.282706 4.819151 4.408300 5.174437 3.626403 3.769703 4.034784 5.754548 5.360673 6.701415 4.813281 5.679826 4.251400 1.811934 2.323534 2.479930 3.500948 3.337938 2.782961 5.256064 5.014405 5.054727 3.565058 4.034235 2.587221 0.979070 1.577968 3.596490 0.000000 0.985731 2.223259 2.233566 2.966429 3.730595 3.325532 2.996778 2.801156 3.750608 1.769667 2.178953 2.968004 3.324869 4.435955 4.366654 4.071644 4.336496 3.781549 4.410912 3.373307 3.043592 4.164611 4.660465 5.578850 4.566154 4.613515 4.362830 5.512412 4.751942 4.298012 4.693096 3.075974 2.506288 3.541581 4.212326 5.093350 3.783205 2.984581 2.165796 1.554455 3.533509 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.405,1.2694,-1.4275;-1.4802,1.7098,1.4812;-2.291,1.414,-1.6785;2.1907,2.2776,-1.5563;2.5608,3.068,-1.9605;-.6603,-1.2971,1.4585;-.6497,-1.423,.4856;2.1859,2.4251,-.5666;-1.6062,-1.4208,1.6997;-.5589,1.4365,1.3117;-.5399,.4706,1.508;-3.2217,1.2636,-1.4317;-3.3606,.3069,-1.5503;-3.3963,-1.212,1.5339;-3.5525,-1.4433,.6034;-3.5373,-.25,1.5761;3.5189,-.2045,-1.2526;3.1133,.6349,-1.5397;3.7265,-.0724,-.3084;-3.3529,1.6516,1.2037;-3.3882,1.6057,.2103;-4.0035,2.3033,1.4811;3.5384,.0126,1.5614;4.2584,-.0673,2.1941;2.9587,-.792,1.6784;2.0433,-2.3976,-1.2703;2.6155,-1.583,-1.355;2.4614,-3.087,-1.7949;1.984,-2.1294,1.6033;1.0436,-1.9445,1.7922;1.997,-2.4429,.6822;2.0702,2.3624,1.0776;1.1487,2.1811,1.3418;2.5908,1.6006,1.3966;-3.2358,-1.5917,-1.3483;-3.6789,-2.2125,-1.9342;-2.2676,-1.7336,-1.4555;-.5422,-1.4396,-1.3188;-.3959,-.4814,-1.5001;.4209,1.6956,-1.7268;.3149,-1.8898,-1.4648;-.4239,1.4141,-.4526; 0.4345951 0.2447286 0.2250996 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 2.01D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 2.14897610e-01 -3.50026244e-03 -9.81430969e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.002779872 0.000169363 -0.001016391 0.001918542 -0.000350059 0.001024488 -0.003622451 -0.000499511 -0.001819175 0.000856152 0.002810869 -0.001226978 -0.001345943 -0.002629495 -0.001713674 -0.001661446 0.000641357 0.001365530 0.000632453 0.000898497 -0.001595648 -0.000637927 -0.001488505 0.000448085 -0.000022808 0.000452414 0.000828317 -0.002193391 -0.001633790 -0.000852555 0.000322206 0.000911296 0.001338576 0.001325931 -0.000982264 0.001329737 0.000387548 0.002978024 -0.001137567 -0.001092511 0.001312283 0.002190889 0.001403939 0.000901447 -0.004152565 0.001139156 -0.003505261 0.000127553 -0.000042947 0.001117800 -0.000886042 0.000630609 -0.002843284 -0.001108419 -0.000874209 -0.001133879 0.002725859 -0.002694627 0.002584139 0.002129269 0.001165092 -0.001179971 -0.001374089 0.002489799 -0.002177818 0.001267021 0.000100815 -0.002647728 -0.002764199 -0.002531083 0.000135272 0.002586200 -0.000184750 0.001026006 0.001311190 0.001777980 0.000597174 0.003367566 -0.001088743 0.000169896 -0.001158267 -0.001232956 0.002564425 -0.002027499 -0.001326790 -0.000397088 0.000938434 0.002904871 0.000034751 0.000797002 0.000508252 0.001707832 -0.003600401 -0.000721726 -0.001001693 -0.000958858 0.003241773 0.000389274 0.001594135 -0.001081465 0.002025258 0.001572996 0.001986708 -0.002982701 0.004089778 0.001520418 0.002341904 -0.002195952 -0.002666530 0.001343518 -0.001246175 0.001092357 0.000701226 0.001479215 -0.000648222 -0.000527392 -0.001619272 -0.001559078 -0.000834303 -0.001059477 -0.000352991 0.000268861 -0.000583320 -0.000601881 -0.001268144 0.001584685 0.004152565 0.001712045 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.69860036847 -1070.69860137133 -0.000001002863 -1070.69860135516 0.000000016168 -1070.69860139382 -0.000000038660 -1070.69860139424 -0.000000000417 -1070.69860139432 -0.000000000078 -1070.69860139 6 1.067228846427e+03 -5.133498579289e+03 1.695056205895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19674.500S Mon Nov 4 23:56:31 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.804801 0.379336 0.327002 -0.780928 0.302774 -0.877425 0.390813 0.426483 0.455133 -0.775137 0.390072 -0.611857 0.337249 -0.608109 0.324801 0.333334 -0.656325 0.366420 0.343531 -0.776597 0.410922 0.309247 -0.787186 0.298330 0.434007 -0.782044 0.430862 0.300629 -0.647500 0.374128 0.328136 -0.649061 0.360014 0.355534 -0.729173 0.307883 0.379975 -0.831730 0.395856 0.420481 0.453097 0.381826 -0.00000 -19.15002 -19.14400 -19.14108 -19.13958 -19.13915 -19.13338 -19.12994 -19.12745 -19.12279 -19.12257 -19.12213 -19.11956 -19.11754 -19.11357 -1.04388 -1.03823 -1.03464 -1.03140 -1.02953 -1.02630 -1.01880 -1.01555 -1.01089 -1.00880 -1.00584 -1.00350 -0.99889 -0.99404 -0.57065 -0.56060 -0.55838 -0.55606 -0.55423 -0.54973 -0.54170 -0.54064 -0.53728 -0.53230 -0.53126 -0.52922 -0.52539 -0.52409 -0.45850 -0.45423 -0.43511 -0.43090 -0.42471 -0.42304 -0.41281 -0.40759 -0.40352 -0.39766 -0.39151 -0.38159 -0.37768 -0.36297 -0.34595 -0.34265 -0.33849 -0.33751 -0.33706 -0.33558 -0.33111 -0.32980 -0.32380 -0.32238 -0.32104 -0.31761 -0.31717 -0.30703 -0.01246 0.00855 0.01910 0.02647 0.03100 0.05410 0.06200 0.07376 0.08178 0.08387 0.09130 0.09611 0.10004 0.10697 0.11747 0.11838 0.12087 0.12758 0.13507 0.13916 0.14458 0.15094 0.15240 0.15771 0.16215 0.16852 0.17211 0.17548 0.18376 0.18639 0.18948 0.19396 0.20163 0.20597 0.20981 0.21383 0.21768 0.22068 0.22423 0.22614 0.22985 0.23275 0.23755 0.24190 0.24603 0.24942 0.25154 0.25383 0.25563 0.25765 0.25914 0.26579 0.26745 0.26857 0.27140 0.27386 0.27965 0.28226 0.28427 0.28785 0.28924 0.29614 0.30319 0.30608 0.30882 0.32588 0.32966 0.35133 0.35148 0.36253 0.39220 0.40199 0.41160 0.43057 0.44270 0.44498 0.44999 0.45635 0.46638 0.47807 0.49621 0.49907 0.51175 0.51889 0.52409 0.53608 0.54444 0.54895 0.55067 0.55569 0.55928 0.56916 0.57322 0.57459 0.57958 0.58665 0.59085 0.59953 0.61151 0.62367 0.62634 0.63033 0.64057 0.64291 0.65012 0.65999 0.67061 0.67525 0.68988 0.69780 0.70311 0.71544 0.91922 0.92831 0.93556 0.94353 0.95598 0.96055 0.96654 0.96974 0.97176 0.98025 0.98607 1.00038 1.00593 1.01237 1.01591 1.02269 1.02621 1.03374 1.04038 1.04346 1.04738 1.05121 1.05821 1.06392 1.06838 1.06933 1.07812 1.08702 1.09051 1.09353 1.09721 1.10075 1.11031 1.11893 1.12377 1.13420 1.13775 1.14481 1.15543 1.16976 1.19011 1.22554 1.22899 1.24449 1.24630 1.26400 1.27287 1.28646 1.29212 1.29894 1.30588 1.30608 1.31938 1.33302 1.34325 1.34464 1.34875 1.35787 1.36303 1.37454 1.38453 1.39183 1.40695 1.41222 1.42156 1.42791 1.43525 1.43889 1.45221 1.45698 1.47435 1.47905 1.48326 1.48807 1.49534 1.52305 1.52878 1.53431 1.53948 1.54774 1.55818 1.56871 1.57913 1.58326 1.59796 1.61085 1.61333 1.61803 1.62916 1.63917 1.65472 1.66300 1.67426 1.68389 1.69861 1.70818 1.72250 1.72547 1.74236 1.74687 1.76004 1.77059 1.78277 1.79459 1.80351 1.80802 1.82013 1.82622 1.83202 1.84712 1.87514 1.88933 2.02168 2.02817 2.03220 2.03569 2.03988 2.16359 2.18873 2.20192 2.20649 2.20958 2.23401 2.25193 2.26509 2.27377 2.27892 2.29149 2.30371 2.32016 2.32919 2.33644 2.36904 2.37483 2.38338 2.39632 2.40459 2.41794 2.42353 2.48980 2.49913 2.50528 2.50995 2.51854 2.52372 2.61312 2.62181 2.64089 2.64696 2.65745 2.67756 2.68960 2.69310 2.70305 2.71377 2.73235 2.73904 2.74777 2.76032 2.78761 2.80319 2.81945 2.83538 2.85476 2.87047 2.88026 2.89576 2.89835 3.05187 3.05944 3.06643 3.07159 3.07620 3.08359 3.09754 3.10235 3.11481 3.11577 3.12207 3.12818 3.13091 3.13566 3.14168 3.14272 3.14427 3.15150 3.15735 3.16659 3.17307 3.17571 3.18410 3.19446 3.20029 3.21040 3.22555 3.23561 3.28608 3.29526 3.30196 3.30874 3.31587 3.32396 3.33499 3.34086 3.34423 3.35503 3.35777 3.36694 3.36793 3.40623 3.66334 3.66824 3.67399 3.69020 3.69971 3.72329 3.73267 3.74061 3.74696 3.75541 3.75909 3.77028 3.78002 3.78711 3.88554 3.89410 3.89955 3.90221 3.90871 3.91994 3.92328 3.93050 3.93286 3.94253 3.95200 3.96847 3.99094 4.01559 4.99292 4.99832 5.00459 5.00983 5.01604 5.02170 5.02755 5.03569 5.04416 5.05261 5.06576 5.08228 5.11155 5.14422 5.37148 5.38153 5.39551 5.40859 5.41115 5.42100 5.44649 5.45400 5.46205 5.47822 5.48954 5.50061 5.51594 5.55593 5.63568 5.64975 5.65382 5.66043 5.66430 5.67201 5.67360 5.68445 5.69103 5.70807 5.71796 5.72864 5.74725 5.75631 49.89500 49.90429 49.90636 49.91178 49.91663 49.92775 49.92885 49.93738 49.94118 49.94544 49.95301 49.95896 49.96438 49.97552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.796207 0.386744 0.327398 -0.769518 0.309543 -0.842844 0.371667 0.415326 0.440195 -0.772373 0.378153 -0.625472 0.335801 -0.623325 0.330740 0.335273 -0.668267 0.367704 0.345632 -0.766667 0.403722 0.316038 -0.775499 0.304946 0.425490 -0.766027 0.419186 0.304934 -0.663815 0.373860 0.340357 -0.665112 0.362618 0.358535 -0.716369 0.314422 0.363457 -0.795088 0.373918 0.425657 0.435617 0.379649 0.00000 2.50078840e-01 -3.28988259e-02 -1.03096953e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6356 -0.0836 -2.6205 2.6977 -86.7632 -87.2593 -94.2494 -1.3207 2.5832 10.7824 2.6608 2.1647 -4.8254 -1.3207 2.5832 10.7824 7.6232 -4.1206 -12.6237 -3.7129 9.1351 14.4886 19.2591 0.8312 -56.8765 -46.9030 -3415.0414 -1463.7876 -1172.4930 -44.6426 199.8730 -21.9308 59.8745 38.3420 53.7849 -723.5304 -735.0371 -425.5040 176.5283 -130.4596 20.9214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.6986014 6.356E-9 1.514E-5 1.9509228,1.4706447,-3.4215675,-1.0458353,-1.9635288,-8.0508239 C01 [X(H28O14)] -0.2558282 0.0243252 -1.0297962 0.000004751 -0.000007227 0.000014257 -0.000002089 0.000003550 -0.000011649 -0.000009979 -0.000003124 -0.000018487 -0.000025202 0.000007648 -0.000016387 0.000002394 -0.000001713 0.000004036 -0.000005152 -0.000008750 -0.000037518 -0.000000891 -0.000001716 0.000010438 0.000012649 -0.000003384 0.000016320 0.000011773 0.000001173 0.000027175 -0.000014979 0.000020018 -0.000006631 0.000010112 0.000021213 0.000004818 -0.000015425 0.000010916 0.000001376 0.000009582 -0.000008738 0.000020445 -0.000000016 -0.000010824 -0.000013813 -0.000013246 0.000004371 0.000003037 -0.000003974 -0.000003432 0.000008426 -0.000025017 0.000007292 -0.000015285 0.000030314 -0.000016831 0.000003010 0.000028722 0.000035448 0.000012904 0.000035351 0.000001520 -0.000006158 -0.000008172 -0.000004809 0.000014095 -0.000010358 -0.000002040 0.000003753 0.000010151 -0.000041828 0.000007466 -0.000003203 0.000005561 -0.000005418 -0.000008403 0.000007113 -0.000012126 0.000017142 0.000010422 -0.000007998 -0.000023362 -0.000032540 0.000003993 -0.000000465 -0.000001322 0.000003605 -0.000007261 -0.000021124 -0.000008019 0.000029683 0.000010833 0.000004864 -0.000008268 0.000007102 0.000000772 0.000002632 0.000004311 -0.000016487 0.000009966 -0.000025304 -0.000007472 -0.000009269 0.000019079 0.000010218 -0.000008659 0.000007443 -0.000026695 0.000002834 -0.000009844 -0.000000197 -0.000007473 0.000002904 0.000038207 0.000008787 0.000019521 -0.000048386 0.000003000 -0.000017044 0.000010245 -0.000004130 0.000021378 -0.000010329 -0.000011883 -0.000003804 0.000026237 -0.000002965 -0.000003418 0.000019358 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3916,-1.2829,-1.4195;1.4821,-1.7001,1.4869;2.2757,-1.4347,-1.6798;-2.2074,-2.2853,-1.5246;-2.5818,-3.0784,-1.9196;.6699,1.3087,1.4419;.6542,1.4259,.468;-2.1974,-2.424,-.5337;1.6175,1.432,1.6767;.5606,-1.4259,1.3202;.5452,-.4582,1.5079;3.2082,-1.2846,-1.4397;3.3489,-.3294,-1.5676;3.4061,1.217,1.5026;3.5576,1.4395,.5692;3.5448,.2551,1.5526;-3.5274,.2029,-1.2357;-3.1256,-.6401,-1.5175;-3.73,.0798,-.2892;3.3534,-1.6493,1.1984;3.3832,-1.6124,.2044;4.0038,-2.3003,1.4779;-3.5315,.0111,1.5802;-4.2477,.0985,2.2163;-2.949,.8151,1.6867;-2.0462,2.3919,-1.2814;-2.621,1.578,-1.3556;-2.4655,3.0777,-1.8098;-1.9714,2.1492,1.5941;-1.0304,1.9635,1.7793;-1.9888,2.4546,.6703;-2.0722,-2.3468,1.1093;-1.1488,-2.1656,1.3666;-2.589,-1.5809,1.4243;3.2302,1.5713,-1.3819;3.6717,2.1856,-1.9759;2.2618,1.7147,-1.485;.5365,1.4266,-1.3359;.3866,.4672,-1.5077;-.4371,-1.7096,-1.7103;-.3203,1.8777,-1.4811;.4156,-1.4189,-.4435; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2O CONF1 gas EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3916,-1.2829,-1.4195;1.4821,-1.7001,1.4869;2.2757,-1.4347,-1.6798;-2.2074,-2.2853,-1.5246;-2.5818,-3.0784,-1.9196;.6699,1.3087,1.4419;.6542,1.4259,.468;-2.1974,-2.424,-.5337;1.6175,1.432,1.6766;.5606,-1.4259,1.3202;.5452,-.4582,1.5079;3.2082,-1.2846,-1.4397;3.3489,-.3294,-1.5676;3.4061,1.217,1.5026;3.5576,1.4395,.5692;3.5448,.2551,1.5526;-3.5274,.2029,-1.2357;-3.1256,-.6401,-1.5175;-3.73,.0798,-.2892;3.3534,-1.6493,1.1984;3.3832,-1.6124,.2044;4.0038,-2.3003,1.4779;-3.5315,.0111,1.5802;-4.2477,.0985,2.2163;-2.949,.8151,1.6867;-2.0462,2.3919,-1.2814;-2.621,1.578,-1.3556;-2.4655,3.0777,-1.8098;-1.9714,2.1492,1.5941;-1.0304,1.9635,1.7793;-1.9888,2.4546,.6703;-2.0722,-2.3468,1.1093;-1.1488,-2.1656,1.3666;-2.589,-1.5809,1.4243;3.2302,1.5713,-1.3819;3.6717,2.1856,-1.9759;2.2618,1.7147,-1.485;.5365,1.4266,-1.3359;.3866,.4672,-1.5077;-.4371,-1.7096,-1.7103;-.3203,1.8777,-1.4811;.4156,-1.4189,-.4435; Optimization 14H2O CONF1 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF1/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 1 1 1 1 2 2 3 4 4 4 4 6 6 6 6 7 8 9 10 10 10 12 12 13 14 14 16 17 17 17 19 20 20 23 23 23 25 26 26 26 29 29 32 32 35 35 37 38 38 3 39 40 42 10 20 12 5 8 18 40 7 9 11 30 38 32 14 11 33 42 13 21 35 15 16 20 18 19 27 23 21 22 24 25 34 29 27 28 41 30 31 33 34 36 37 38 39 41 1.9081 1.7523 0.9763 0.9857 0.9758 1.8941 0.9746 0.9619 1.0006 1.8841 1.8708 0.9811 0.984 1.7725 1.853 1.8077 1.6496 1.8098 0.9858 1.8632 1.7697 0.9739 1.6855 1.9134 0.9714 0.9731 1.9465 0.9755 0.9757 1.6513 1.8811 0.9952 0.9618 0.9619 0.9986 1.8566 1.6565 0.9991 0.9619 1.8119 0.9768 0.9732 0.9756 0.9762 0.9618 0.9844 1.7556 0.9861 0.9791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A71 A72 A73 A74 A75 3 3 3 39 39 40 10 1 5 5 5 8 8 18 7 7 7 9 9 11 6 2 2 2 11 11 33 3 3 13 12 9 9 15 14 18 18 19 4 17 2 2 2 16 16 21 19 19 19 24 24 25 27 27 28 25 25 30 6 8 8 33 10 13 13 36 35 7 7 7 37 37 39 1 26 1 1 1 1 1 1 2 3 4 4 4 4 4 4 6 6 6 6 6 6 9 10 10 10 10 10 10 12 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 30 32 32 32 33 35 35 35 37 38 38 38 38 38 38 40 41 39 40 42 40 42 42 20 12 8 18 40 18 40 40 9 11 30 11 30 30 14 11 33 42 33 42 42 13 21 21 35 15 16 16 20 19 27 27 17 23 16 21 22 21 22 22 24 25 34 25 34 34 28 41 41 30 31 31 29 33 34 34 32 36 37 37 38 37 39 41 39 41 41 4 38 94.322 139.7034 95.7391 114.7729 100.8161 104.7935 154.0828 154.0199 107.2314 122.1289 125.545 97.017 97.5573 101.1171 103.7267 98.9144 97.1142 100.5857 142.7425 106.3181 156.0446 104.9546 138.6388 104.4033 111.7593 100.6413 87.2038 104.8879 108.0433 107.6888 162.2761 102.6694 104.6758 104.6918 160.6814 104.8744 118.2026 106.8286 163.032 161.2011 95.4906 100.5292 127.2833 98.195 122.8735 107.1681 125.119 97.9416 90.0846 106.8893 120.7631 113.7835 106.8101 107.9787 123.8478 113.8831 107.1706 104.8823 156.4243 110.0738 108.5383 105.6763 159.3253 123.0978 101.281 107.0855 159.0705 91.1936 100.5692 101.8357 107.1117 140.5122 106.8252 155.2399 161.4283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 4 6 12 23 17 23 1 1 6 4 6 12 23 17 23 1 1 7 8 11 21 25 27 34 39 42 7 8 11 21 25 27 34 39 42 38 32 10 20 29 26 32 38 10 38 32 10 20 29 26 32 38 10 8 1 12 4 1 1 6 11 4 8 1 12 4 1 1 6 11 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4057 167.0637 173.8425 173.9693 178.296 176.3098 166.4479 185.7448 181.7487 171.2846 185.5444 190.765 172.8668 188.5601 194.0933 171.7387 186.6112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 39 40 42 3 3 3 39 39 39 40 40 40 3 3 3 40 40 40 42 42 42 3 39 42 20 20 20 10 10 10 1 1 5 5 18 18 40 40 5 8 40 5 8 18 7 7 7 9 9 9 30 30 30 9 9 9 11 11 11 30 30 30 7 11 30 7 9 11 6 6 2 11 42 3 21 3 3 3 13 13 13 12 12 9 15 14 14 14 19 27 18 27 18 18 19 19 17 17 17 19 19 24 24 34 34 19 19 24 24 25 25 27 28 25 31 8 34 13 36 35 35 35 7 37 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 12 12 12 12 12 12 12 12 13 13 14 14 16 16 16 17 17 17 17 17 17 17 17 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 26 26 29 29 32 32 35 35 37 37 37 38 38 38 3 3 3 10 10 10 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 40 40 40 10 10 10 20 20 20 12 12 32 32 32 32 32 32 18 18 18 40 40 40 10 10 10 10 10 10 10 10 10 38 38 38 38 38 38 38 38 38 9 9 9 30 30 30 14 14 33 33 33 13 13 20 20 20 20 20 20 35 35 16 16 20 20 20 18 18 19 19 26 26 26 26 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 41 41 30 30 33 33 37 37 38 38 38 41 41 41 12 12 12 2 11 33 2 11 33 2 11 33 7 37 41 7 37 41 7 37 41 4 4 4 11 33 42 16 21 22 13 21 33 34 33 34 33 34 17 17 17 1 1 1 2 33 42 2 33 42 2 33 42 37 39 41 37 39 41 37 39 41 14 14 14 29 29 29 15 16 32 32 32 35 35 2 16 22 2 16 22 36 37 20 20 2 21 22 4 4 23 23 28 41 28 41 24 25 34 30 31 30 31 30 31 8 33 8 33 8 33 38 38 6 6 10 10 38 38 7 39 41 26 26 26 61.7884 -160.5761 -39.5577 -11.2938 96.3711 -151.742 -106.0711 1.5937 113.4807 135.1703 -117.1649 -5.2779 -94.0633 -2.4163 162.0494 112.6706 -155.6825 8.7833 1.9005 93.5475 -101.9868 148.4683 -79.2657 30.3456 -59.5438 148.3223 45.8786 56.9798 -42.4314 -163.6864 -69.4753 45.1868 125.4847 -121.6496 -107.4633 5.4024 -6.1769 106.6888 131.0171 15.566 -83.5962 -146.7762 -29.2566 69.4667 101.9563 -91.6095 -3.5142 -2.8086 163.6257 -108.2791 -159.0166 7.4177 95.5129 -1.1394 106.5447 -144.2325 -103.4963 4.1878 113.4106 149.4439 -102.872 6.3509 -44.297 57.7039 -166.4194 31.0889 155.0816 -70.4045 50.7251 -58.3974 -142.2618 66.8305 -33.5141 64.3939 -50.5157 -10.8466 -106.6732 124.8927 99.7731 3.9465 -124.4875 -174.0616 -54.8762 50.7402 -56.9007 -53.3081 48.1888 164.814 -27.2022 91.6355 84.2956 -41.9457 124.6618 -13.4822 -119.5514 102.3047 155.5979 38.4214 -75.6197 -108.023 5.7121 122.7575 -123.5075 -16.9989 96.7361 -1.132 113.4056 129.2256 -116.2367 -97.7997 16.7379 -59.5522 174.7349 73.4864 -43.3689 39.0027 -78.0066 37.8715 167.9509 58.2325 -43.2094 168.591 -38.9972 -145.7232 66.023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00050 0.00052 0.00055 0.00058 0.00058 0.00077 0.00083 0.00087 0.00093 0.00124 0.00133 0.00186 0.00223 0.00239 0.00282 0.00298 0.00346 0.00395 0.00420 0.00429 0.00453 0.00482 0.00500 0.00545 0.00579 0.00589 0.00628 0.00651 0.00682 0.00717 0.00735 0.00777 0.00781 0.00850 0.00887 0.00923 0.00955 0.00969 0.01011 0.01023 0.01091 0.01130 0.01183 0.01219 0.01273 0.01291 0.01346 0.01364 0.01406 0.01428 0.01444 0.01509 0.01532 0.01570 0.01638 0.01662 0.01685 0.01727 0.01815 0.01823 0.01898 0.01934 0.02081 0.02127 0.02186 0.02311 0.02345 0.02477 0.02607 0.02659 0.02749 0.02875 0.02895 0.03024 0.03510 0.03587 0.03658 0.03818 0.03968 0.04192 0.04873 0.05213 0.05674 0.05800 0.05873 0.06483 0.07604 0.08083 0.08741 0.09560 0.10514 0.29928 0.31425 0.35397 0.36639 0.37703 0.38575 0.40957 0.41272 0.41681 0.42889 0.43402 0.45036 0.45240 0.45870 0.46622 0.47081 0.47606 0.47937 0.48251 0.48371 0.48557 0.48758 0.49371 0.54048 0.54059 0.54067 0.54086 0.54147 Angle between quadratic step and forces= 62.10 degrees. 1 2 3 0.00155433 0.00000330 0.00000000 0.00000353 0.00000110 0.00000110 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.60585 3.31145 1.84498 1.86276 1.84392 3.57933 1.84167 1.81764 1.89092 3.56036 3.53531 1.85392 1.85954 3.34962 3.50167 3.41607 3.11722 3.42012 1.86291 3.52091 3.34419 1.84049 3.18509 3.61576 1.83576 1.83895 3.67829 1.84342 1.84387 3.12055 3.55485 1.88058 1.81749 1.81766 1.88703 3.50842 3.13041 1.88800 1.81780 3.42406 1.84593 1.83901 1.84355 1.84483 1.81752 1.86020 3.31757 1.86353 1.85017 1.64623 2.43828 1.67096 2.00317 1.75957 1.82899 2.68925 2.68816 1.87154 2.13155 2.19117 1.69327 1.70270 1.76483 1.81037 1.72638 1.69496 1.75555 2.49133 1.85560 2.72349 1.83180 2.41970 1.82218 1.95057 1.75652 1.52199 1.83064 1.88571 1.87952 2.83225 1.79192 1.82694 1.82722 2.80442 1.83040 2.06302 1.86451 2.84545 2.81349 1.66663 1.75456 2.22151 1.71383 2.14455 1.87044 2.18374 1.70940 1.57227 1.86557 2.10771 1.98590 1.86419 1.88458 2.16155 1.98764 1.87048 1.83054 2.73012 1.92115 1.89435 1.84440 2.78075 2.14846 1.76769 1.86899 2.77630 1.59163 1.75526 1.77737 1.86945 2.45240 1.86445 2.70945 2.81746 3.01612 3.00905 2.91581 3.03412 3.03634 3.11185 3.07719 2.90506 3.24186 3.17211 2.98948 3.23836 3.32948 3.01709 3.29100 3.38757 2.99741 3.25698 1.07841 -2.80258 -0.69041 -0.19711 1.68199 -2.64840 -1.85129 0.02782 1.98061 2.35917 -2.04491 -0.09212 -1.64171 -0.04217 2.82830 1.96647 -2.71717 0.15330 0.03317 1.63271 -1.78001 2.59126 -1.38345 0.52963 -1.03923 2.58871 0.80073 0.99449 -0.74057 -2.85687 -1.21257 0.78866 2.19012 -2.12319 -1.87559 0.09429 -0.10781 1.86207 2.28668 0.27168 -1.45903 -2.56173 -0.51062 1.21242 1.77947 -1.59889 -0.06134 -0.04902 2.85581 -1.88983 -2.77536 0.12946 1.66701 -0.01989 1.85956 -2.51733 -1.80635 0.07309 1.97939 2.60829 -1.79545 0.11084 -0.77313 1.00712 -2.90457 0.54260 2.70668 -1.22879 0.88532 -1.01923 -2.48294 1.16641 -0.58493 1.12388 -0.88167 -0.18931 -1.86180 2.17979 1.74137 0.06888 -2.17272 -3.03795 -0.95777 0.88558 -0.99311 -0.93040 0.84105 2.87655 -0.47477 1.59934 1.47124 -0.73209 2.17576 -0.23531 -2.08656 1.78555 2.71570 0.67058 -1.31981 -1.88536 0.09969 2.14252 -2.15561 -0.29669 1.68836 -0.01976 1.97930 2.25541 -2.02871 -1.70693 0.29213 -1.03938 3.04970 1.28258 -0.75693 0.68072 -1.36147 0.66098 2.93130 1.01635 -0.75415 2.94247 -0.68063 -2.54335 1.15232 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00093 -0.00047 -0.00002 0.00005 0.00003 -0.00056 0.00003 -0.00001 0.00010 -0.00175 -0.00015 -0.00006 0.00005 -0.00073 -0.00074 0.00091 -0.00057 -0.00057 0.00005 -0.00026 -0.00089 -0.00001 0.00003 -0.00025 -0.00001 -0.00001 -0.00024 0.00010 0.00004 -0.00108 -0.00072 -0.00003 -0.00002 0.00000 0.00002 -0.00129 -0.00022 0.00019 -0.00001 -0.00066 0.00004 0.00001 0.00001 0.00006 -0.00001 0.00000 -0.00059 0.00004 0.00004 0.00024 -0.00085 0.00001 0.00025 0.00028 0.00035 0.00155 -0.00025 0.00009 0.00082 0.00046 0.00089 -0.00088 -0.00146 0.00038 0.00052 0.00065 -0.00036 0.00138 -0.00238 -0.00030 0.00008 -0.00229 0.00040 0.00279 -0.00003 -0.00135 -0.00004 0.00098 -0.00035 0.00078 -0.00062 0.00082 0.00018 -0.00038 -0.00017 -0.00016 -0.00085 0.00053 0.00178 -0.00088 -0.00126 -0.00051 0.00037 0.00180 0.00022 -0.00137 -0.00120 0.00095 -0.00002 0.00088 0.00043 0.00004 0.00058 -0.00026 0.00122 0.00042 0.00008 -0.00019 0.00053 -0.00041 -0.00027 -0.00034 -0.00088 0.00074 0.00005 0.00026 -0.00189 -0.00056 -0.00084 -0.00035 0.00220 -0.00020 0.00040 0.00095 -0.00108 -0.00002 -0.00036 0.00014 0.00018 0.00020 -0.00083 0.00058 0.00108 -0.00069 -0.00023 -0.00040 0.00098 -0.00032 0.00036 0.00025 0.00062 -0.00027 0.00048 0.00025 0.00017 0.00062 0.00070 0.00339 0.00043 0.00051 0.00319 -0.00021 -0.00013 0.00256 0.00101 -0.00099 0.00219 0.00182 -0.00018 0.00301 0.00108 -0.00092 0.00227 -0.00355 -0.00394 -0.00329 -0.00053 -0.00324 -0.00039 0.00050 0.00046 0.00176 0.00049 0.00050 0.00001 -0.00031 0.00141 0.00110 -0.00005 -0.00037 -0.00101 -0.00215 -0.00121 0.00217 0.00176 0.00225 -0.00050 0.00049 -0.00090 -0.00093 0.00005 -0.00133 0.00009 0.00108 -0.00030 -0.00035 -0.00102 -0.00170 -0.00016 -0.00083 -0.00152 0.00224 0.00157 0.00089 0.00016 0.00069 -0.00334 0.00144 0.00471 0.00113 -0.00074 -0.00098 -0.00278 -0.00503 -0.00452 -0.00290 -0.00384 -0.00076 0.00023 -0.00207 -0.00066 0.00033 -0.00197 0.00320 0.00338 -0.00012 0.00020 0.00089 -0.00049 0.00095 0.00327 0.00196 -0.00471 -0.00396 0.00039 0.00003 -0.00059 -0.00095 0.00246 0.00424 0.00374 -0.00080 0.00015 0.00153 0.00247 -0.00029 0.00065 -0.00099 -0.00084 -0.00154 -0.00139 -0.00003 0.00012 0.00315 0.00270 -0.00069 -0.00188 0.00403 0.00439 -0.00409 -0.00466 0.00347 0.00469 0.00066 -0.00399 -0.00098 -0.00497 -0.00093 -0.00046 -0.00002 0.00005 0.00003 -0.00056 0.00003 -0.00001 0.00010 -0.00175 -0.00015 -0.00006 0.00005 -0.00073 -0.00074 0.00091 -0.00057 -0.00057 0.00005 -0.00026 -0.00089 -0.00001 0.00003 -0.00025 -0.00001 -0.00001 -0.00024 0.00010 0.00004 -0.00108 -0.00072 -0.00003 -0.00002 0.00000 0.00002 -0.00129 -0.00022 0.00019 -0.00001 -0.00066 0.00004 0.00001 0.00001 0.00006 -0.00001 0.00000 -0.00059 0.00004 0.00004 0.00024 -0.00085 0.00001 0.00025 0.00028 0.00035 0.00155 -0.00025 0.00009 0.00082 0.00046 0.00089 -0.00088 -0.00146 0.00038 0.00052 0.00065 -0.00036 0.00138 -0.00238 -0.00030 0.00008 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-0.00093 0.00006 -0.00133 0.00009 0.00108 -0.00030 -0.00035 -0.00102 -0.00170 -0.00016 -0.00083 -0.00152 0.00224 0.00157 0.00089 0.00016 0.00069 -0.00334 0.00144 0.00471 0.00113 -0.00074 -0.00098 -0.00278 -0.00503 -0.00452 -0.00290 -0.00384 -0.00076 0.00023 -0.00207 -0.00066 0.00033 -0.00197 0.00320 0.00338 -0.00012 0.00020 0.00089 -0.00049 0.00095 0.00327 0.00196 -0.00471 -0.00396 0.00039 0.00003 -0.00059 -0.00095 0.00246 0.00424 0.00374 -0.00080 0.00015 0.00153 0.00247 -0.00029 0.00065 -0.00099 -0.00084 -0.00154 -0.00139 -0.00003 0.00012 0.00315 0.00270 -0.00069 -0.00188 0.00403 0.00439 -0.00409 -0.00466 0.00347 0.00469 0.00066 -0.00399 -0.00098 -0.00497 3.60492 3.31099 1.84496 1.86281 1.84395 3.57877 1.84170 1.81763 1.89101 3.55860 3.53516 1.85386 1.85959 3.34889 3.50093 3.41698 3.11665 3.41955 1.86296 3.52065 3.34330 1.84048 3.18512 3.61551 1.83575 1.83895 3.67805 1.84351 1.84391 3.11947 3.55414 1.88055 1.81747 1.81767 1.88705 3.50713 3.13020 1.88819 1.81779 3.42339 1.84597 1.83901 1.84356 1.84489 1.81751 1.86021 3.31698 1.86357 1.85021 1.64647 2.43744 1.67097 2.00342 1.75985 1.82934 2.69081 2.68790 1.87163 2.13237 2.19163 1.69416 1.70182 1.76337 1.81075 1.72690 1.69561 1.75519 2.49271 1.85322 2.72319 1.83189 2.41742 1.82258 1.95336 1.75649 1.52064 1.83060 1.88669 1.87917 2.83303 1.79129 1.82776 1.82740 2.80404 1.83023 2.06287 1.86366 2.84598 2.81527 1.66574 1.75330 2.22100 1.71419 2.14634 1.87065 2.18237 1.70820 1.57323 1.86554 2.10860 1.98632 1.86423 1.88516 2.16130 1.98885 1.87090 1.83062 2.72993 1.92168 1.89394 1.84413 2.78041 2.14759 1.76843 1.86905 2.77657 1.58974 1.75470 1.77653 1.86910 2.45460 1.86425 2.70985 2.81840 3.01504 3.00903 2.91545 3.03426 3.03651 3.11205 3.07636 2.90564 3.24293 3.17142 2.98925 3.23796 3.33045 3.01678 3.29135 3.38782 2.99803 3.25671 1.07890 -2.80233 -0.69024 -0.19649 1.68269 -2.64501 -1.85086 0.02832 1.98381 2.35895 -2.04505 -0.08956 -1.64071 -0.04317 2.83049 1.96829 -2.71735 0.15630 0.03425 1.63180 -1.77774 2.58771 -1.38738 0.52634 -1.03976 2.58547 0.80034 0.99498 -0.74011 -2.85510 -1.21208 0.78916 2.19013 -2.12350 -1.87417 0.09539 -0.10786 1.86170 2.28567 0.26953 -1.46024 -2.55956 -0.50886 1.21467 1.77897 -1.59840 -0.06223 -0.04995 2.85587 -1.89115 -2.77528 0.13054 1.66671 -0.02024 1.85854 -2.51904 -1.80651 0.07226 1.97787 2.61053 -1.79388 0.11173 -0.77297 1.00781 -2.90790 0.54405 2.71140 -1.22766 0.88458 -1.02021 -2.48572 1.16138 -0.58945 1.12099 -0.88550 -0.19007 -1.86157 2.17772 1.74071 0.06921 -2.17469 -3.03475 -0.95439 0.88546 -0.99290 -0.92951 0.84056 2.87750 -0.47149 1.60130 1.46652 -0.73605 2.17615 -0.23528 -2.08716 1.78460 2.71816 0.67482 -1.31608 -1.88615 0.09984 2.14405 -2.15314 -0.29698 1.68902 -0.02075 1.97846 2.25387 -2.03011 -1.70695 0.29225 -1.03624 3.05240 1.28189 -0.75881 0.68475 -1.35708 0.65689 2.92663 1.01982 -0.74946 2.94312 -0.68462 -2.54433 1.14735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.005883 0.001556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.800000e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1300.5610955349 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0461699626 0.000000 3.132185 0.000000 1.908134 3.275474 0.000000 2.787524 4.798318 4.565754 0.000000 3.509206 5.478957 5.133702 0.961856 0.000000 3.870627 3.116836 4.455379 5.476831 6.412448 0.000000 3.312034 3.390530 3.927592 5.092349 6.038264 0.981051 0.000000 2.964719 4.259764 4.722463 1.000630 1.580080 5.104660 4.894571 0.000000 4.296510 3.140762 4.462877 6.220618 7.135159 0.984027 1.545614 5.857307 0.000000 2.748646 0.975760 3.455732 4.061206 4.806433 2.739453 2.977858 3.469866 3.067799 0.000000 3.045290 1.555756 3.756346 4.484601 5.328386 1.772541 2.154831 3.943971 2.179692 0.985808 0.000000 2.816761 3.423035 0.974570 5.507974 6.080520 4.633760 4.184410 5.598248 4.429615 3.827113 4.057429 0.000000 3.110824 3.833258 1.544702 5.890680 6.546333 4.349405 3.806081 6.018171 4.077375 4.161270 4.163633 0.973948 0.000000 4.886247 3.494481 4.293801 7.276035 8.125013 2.738417 2.947391 6.985868 1.809849 3.887741 3.315210 3.866968 3.438020 0.000000 4.624949 3.873898 3.868092 7.175847 8.018541 3.019536 2.905223 7.018761 2.233935 4.213804 3.681943 3.402628 2.781712 0.971440 0.000000 4.598036 2.842862 3.861949 7.000742 7.791229 3.063909 3.301982 6.671074 2.261625 3.432917 3.083506 3.381932 3.180473 0.973132 1.539544 0.000000 4.195193 6.010715 6.046107 2.831437 3.482626 5.099925 4.677984 3.026930 6.038396 5.088921 4.954892 6.900936 6.904855 7.523250 7.415075 7.602173 0.000000 3.576736 5.601829 5.461869 1.884060 2.530295 5.192443 4.743112 2.238652 6.082195 4.717823 4.760397 6.366999 6.482145 7.431835 7.303669 7.397353 0.975494 0.000000 4.485743 5.786909 6.347962 3.072156 3.735028 4.885280 4.648259 2.945760 5.855677 4.823530 4.668724 7.164101 7.205054 7.444959 7.462879 7.506379 0.975736 1.546712 0.000000 3.969885 1.894098 3.080835 6.224252 6.854953 4.001278 4.156466 5.866146 3.568793 2.804341 3.065950 2.667087 3.064748 2.882836 3.158830 1.946466 7.529955 7.097272 7.441564 0.000000 3.419833 2.294960 2.192756 5.890378 6.499326 4.174472 4.092471 5.687403 3.814891 3.040856 3.329449 1.685478 2.187917 3.113044 3.078538 2.308961 7.288678 6.802492 7.328323 0.995161 0.000000 4.741178 2.592224 3.702302 6.898911 7.451136 4.913376 5.111242 6.520564 4.434384 3.556035 3.918662 3.190125 3.686234 3.567738 3.874362 2.597305 8.387433 7.909319 8.282500 0.961774 1.574927 0.000000 5.105194 5.298368 6.814849 4.082431 4.763918 4.399390 4.556151 3.489666 5.342347 4.344842 4.104311 7.498152 7.573927 7.042044 7.301897 7.080555 2.822402 3.191309 1.881147 7.092536 7.234721 7.882522 0.000000 6.053926 6.049566 7.751502 4.882586 5.474784 5.123152 5.370894 4.257827 6.039030 5.123125 4.876885 8.418419 8.497585 7.767921 8.089093 7.822260 3.527853 3.968097 2.558461 7.865570 8.074969 8.624805 0.961866 0.000000 5.020977 5.099129 6.610142 4.524970 5.319750 3.660621 3.852450 3.998399 4.608036 4.180189 3.723367 7.217700 7.180845 6.370482 6.631359 6.519320 3.041344 3.523633 2.248316 6.784712 6.941698 7.621806 0.998573 1.574936 0.000000 4.412013 6.070957 5.786245 4.686233 5.533303 3.995838 3.359377 4.875901 4.805649 5.304597 4.755944 6.414862 6.049326 6.233649 5.977803 6.622452 2.643366 3.227019 3.027428 7.185803 6.907937 8.138368 4.007860 4.726472 3.480076 0.000000 4.155049 5.971668 5.758423 3.889055 4.690581 4.327596 3.751666 4.107441 5.213485 5.128887 4.729794 6.494704 6.270771 6.680173 6.472890 6.944380 1.651322 2.280571 2.147528 7.254726 6.975796 8.182784 3.450097 4.194431 3.153613 0.999085 0.000000 5.227807 7.019878 6.546596 5.376722 6.158101 4.851111 4.201054 5.654073 5.615559 6.263851 5.707396 7.166424 6.743454 6.993534 6.679875 7.442887 3.117891 3.787215 3.591428 8.077911 7.762757 9.032368 4.693842 5.316045 4.192650 0.961937 1.574601 0.000000 5.142470 5.172511 6.449903 5.426500 6.328213 2.775930 2.946977 5.049048 3.660770 4.389408 3.624827 6.915418 6.666707 5.458431 5.667765 5.832450 3.770549 4.335290 3.304878 6.552711 6.689696 7.450793 2.646852 3.126323 1.656542 2.886727 3.073930 3.562698 0.000000 4.774334 4.452009 5.868958 5.509446 6.442812 1.853006 2.201449 5.095357 2.702688 3.772286 2.901938 6.235246 5.969720 4.507373 4.773757 4.889037 4.292448 4.694465 3.887840 5.710306 5.894696 6.604128 3.179210 3.744348 2.237993 3.253224 3.536421 4.022754 0.976826 0.000000 4.899179 5.474916 6.231806 5.227951 6.137783 2.996109 2.843231 5.029257 3.881176 4.688197 3.950576 6.741045 6.422528 5.597196 5.639364 6.019665 3.327156 3.956740 3.097116 6.757128 6.753859 7.692318 3.029628 3.611605 2.154762 1.953542 2.296117 2.601205 0.973160 1.545810 0.000000 3.687398 3.632316 5.245566 2.638094 3.157369 4.581786 4.698733 1.649560 5.311827 2.797209 3.252222 5.958919 6.373725 6.547296 6.806070 6.206219 3.757370 3.304931 3.254633 5.470959 5.578483 6.087401 2.812657 3.455151 3.331730 5.307677 4.667052 6.172598 4.523235 4.484845 4.822155 0.000000 3.303665 2.674441 4.641387 3.081231 3.699403 3.922285 4.117932 2.185739 4.548789 1.863186 2.409371 5.256906 5.675432 5.675157 5.981871 5.284333 4.247303 3.814816 3.800813 4.534799 4.711219 5.155602 3.234337 3.930854 3.496909 5.346768 4.857207 6.270182 4.398428 4.151449 4.747265 0.975562 0.000000 4.130364 4.073281 5.772602 3.055838 3.663938 4.355476 4.524746 2.167508 5.180306 3.155119 3.330284 6.472877 6.765829 6.616258 6.901752 6.403932 3.337401 3.134862 2.644976 5.947046 6.095573 6.632181 1.856575 2.489752 2.437072 4.837167 4.208038 5.672444 3.784660 3.888199 4.148917 0.976240 1.555454 0.000000 4.025670 4.689164 3.167931 6.667921 7.462441 3.820759 3.174812 6.792732 3.460498 4.838510 4.436124 2.856526 1.913378 2.911472 1.982737 3.231545 6.896305 6.730891 7.201624 4.128594 3.560252 4.875044 7.545147 8.428233 6.940576 5.340803 5.851249 5.907088 6.020579 5.319801 5.677092 7.047953 6.379235 7.188485 0.000000 4.806174 5.646591 3.891373 7.399706 8.174242 4.632585 3.956641 7.600952 4.257753 5.795296 5.375983 3.541798 2.568246 3.620549 2.654614 4.024101 7.503671 7.375445 7.878071 4.988357 4.388770 5.671159 8.322244 9.200331 7.689379 5.763583 6.352246 6.203896 6.677583 6.021659 6.254184 7.940614 7.303567 8.058749 0.961791 0.000000 3.533859 4.593609 3.155490 5.997962 6.828129 3.356439 2.545996 6.157834 3.238970 4.541633 4.077477 3.145405 2.316660 3.237665 2.444227 3.606050 5.988536 5.879662 6.324943 4.439435 3.896271 5.285221 6.772019 7.660614 6.166198 4.365669 4.886411 4.930599 5.252574 4.642881 4.822845 6.481543 5.900924 6.546401 0.984378 1.565361 0.000000 2.714693 4.317243 3.366072 4.619794 5.509906 2.783471 1.807709 4.790076 3.200620 3.897669 3.411726 3.807829 3.323692 4.041701 3.571618 4.331959 4.245272 4.208910 4.594811 4.880423 4.439752 5.816323 5.201496 6.104892 4.653902 2.757706 3.161127 3.458691 3.923820 3.528167 3.384987 5.198360 4.800787 5.141218 2.698025 3.288629 1.755583 0.000000 1.752345 3.855521 2.686199 3.782218 4.642411 3.080367 2.212293 3.998111 3.547704 3.407496 3.158441 3.321887 3.068125 4.329117 3.913305 4.402823 3.932317 3.682611 4.310609 4.539188 4.029296 5.445850 5.009466 5.956567 4.631639 3.110332 3.209761 3.878199 4.243901 3.879661 3.786248 4.562157 4.189370 4.652485 3.053039 3.736805 2.252406 0.986139 0.000000 0.976320 3.728977 2.726893 1.870803 2.552892 4.502386 3.970756 2.234628 5.055880 3.203070 3.589953 3.679988 4.032268 5.801450 5.574022 5.510136 3.665067 2.899796 4.008052 4.778235 4.274301 5.498679 4.833530 5.762606 4.921744 4.426598 3.962736 5.200179 5.306888 5.101087 5.041283 3.321099 3.190861 3.804341 4.931625 5.667853 4.365845 3.305065 2.336168 0.000000 3.240402 4.985788 4.213185 4.570972 5.465316 3.138119 2.225402 4.788118 3.731583 4.420020 3.890988 4.738368 4.282706 4.819151 4.408300 5.174437 3.626403 3.769703 4.034784 5.754548 5.360673 6.701415 4.813281 5.679826 4.251400 1.811934 2.323534 2.479930 3.500948 3.337938 2.782961 5.256064 5.014405 5.054727 3.565058 4.034235 2.587221 0.979070 1.577968 3.596490 0.000000 0.985731 2.223259 2.233566 2.966429 3.730595 3.325532 2.996778 2.801156 3.750608 1.769667 2.178953 2.968004 3.324869 4.435955 4.366654 4.071644 4.336496 3.781549 4.410912 3.373307 3.043592 4.164611 4.660465 5.578850 4.566154 4.613515 4.362830 5.512412 4.751942 4.298012 4.693096 3.075974 2.506288 3.541581 4.212326 5.093350 3.783205 2.984581 2.165796 1.554455 3.533509 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.405,1.2694,-1.4275;-1.4802,1.7098,1.4812;-2.291,1.414,-1.6785;2.1907,2.2776,-1.5563;2.5608,3.068,-1.9605;-.6603,-1.2971,1.4585;-.6497,-1.423,.4856;2.1859,2.4251,-.5666;-1.6062,-1.4208,1.6997;-.5589,1.4365,1.3117;-.5399,.4706,1.508;-3.2217,1.2636,-1.4317;-3.3606,.3069,-1.5503;-3.3963,-1.212,1.5339;-3.5525,-1.4433,.6034;-3.5373,-.25,1.5761;3.5189,-.2045,-1.2526;3.1133,.6349,-1.5397;3.7265,-.0724,-.3084;-3.3529,1.6516,1.2037;-3.3882,1.6057,.2103;-4.0035,2.3033,1.4811;3.5384,.0126,1.5614;4.2584,-.0673,2.1941;2.9587,-.792,1.6784;2.0433,-2.3976,-1.2703;2.6155,-1.583,-1.355;2.4614,-3.087,-1.7949;1.984,-2.1294,1.6033;1.0436,-1.9445,1.7922;1.997,-2.4429,.6822;2.0702,2.3624,1.0776;1.1487,2.1811,1.3418;2.5908,1.6006,1.3966;-3.2358,-1.5917,-1.3483;-3.6789,-2.2125,-1.9342;-2.2676,-1.7336,-1.4555;-.5422,-1.4396,-1.3188;-.3959,-.4814,-1.5001;.4209,1.6956,-1.7268;.3149,-1.8898,-1.4648;-.4239,1.4141,-.4526; 0.4345951 0.2447286 0.2250996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 2.01D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69860139436 -1070.69860139 1 1.067228850624e+03 -5.133498630176e+03 1.695056252585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12853 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340198. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.17D+01 1.08D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 2.83D+00 1.58D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.56D-02 1.24D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.58D-05 8.21D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.81D-08 2.74D-05. 78 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 6.88D-11 6.02D-07. 4 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 4.60D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 712 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.757 0.887 122.925 -0.614 1.306 118.195 148.754 0.686 147.497 -1.337 1.853 144.819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14443.200S Tue Nov 5 00:26:54 2024 -19.15002 -19.14400 -19.14108 -19.13958 -19.13915 -19.13338 -19.12994 -19.12745 -19.12279 -19.12257 -19.12213 -19.11956 -19.11754 -19.11357 -1.04388 -1.03823 -1.03464 -1.03140 -1.02953 -1.02630 -1.01880 -1.01555 -1.01089 -1.00880 -1.00584 -1.00350 -0.99889 -0.99404 -0.57065 -0.56060 -0.55838 -0.55606 -0.55423 -0.54973 -0.54170 -0.54064 -0.53728 -0.53230 -0.53126 -0.52922 -0.52539 -0.52409 -0.45850 -0.45423 -0.43511 -0.43090 -0.42471 -0.42304 -0.41281 -0.40759 -0.40352 -0.39766 -0.39151 -0.38159 -0.37768 -0.36297 -0.34595 -0.34265 -0.33849 -0.33751 -0.33706 -0.33558 -0.33111 -0.32980 -0.32380 -0.32238 -0.32104 -0.31761 -0.31717 -0.30703 -0.01246 0.00855 0.01910 0.02647 0.03100 0.05410 0.06200 0.07376 0.08178 0.08387 0.09130 0.09611 0.10004 0.10697 0.11747 0.11838 0.12087 0.12758 0.13507 0.13916 0.14458 0.15094 0.15240 0.15771 0.16215 0.16852 0.17211 0.17548 0.18376 0.18639 0.18948 0.19396 0.20163 0.20597 0.20981 0.21383 0.21768 0.22068 0.22423 0.22614 0.22985 0.23275 0.23755 0.24190 0.24603 0.24942 0.25154 0.25383 0.25563 0.25765 0.25914 0.26579 0.26745 0.26857 0.27140 0.27386 0.27965 0.28226 0.28427 0.28785 0.28924 0.29614 0.30319 0.30608 0.30882 0.32588 0.32966 0.35133 0.35148 0.36253 0.39220 0.40199 0.41160 0.43057 0.44270 0.44498 0.44999 0.45635 0.46638 0.47807 0.49621 0.49907 0.51175 0.51889 0.52409 0.53608 0.54444 0.54895 0.55067 0.55569 0.55928 0.56916 0.57322 0.57459 0.57958 0.58665 0.59085 0.59953 0.61151 0.62367 0.62634 0.63033 0.64057 0.64291 0.65012 0.65999 0.67061 0.67525 0.68988 0.69780 0.70311 0.71544 0.91922 0.92831 0.93556 0.94353 0.95598 0.96055 0.96654 0.96974 0.97176 0.98025 0.98607 1.00038 1.00593 1.01237 1.01591 1.02269 1.02621 1.03374 1.04038 1.04346 1.04738 1.05121 1.05821 1.06392 1.06838 1.06933 1.07812 1.08702 1.09051 1.09353 1.09721 1.10075 1.11031 1.11893 1.12377 1.13420 1.13775 1.14481 1.15543 1.16976 1.19011 1.22554 1.22899 1.24449 1.24630 1.26400 1.27287 1.28646 1.29212 1.29894 1.30588 1.30608 1.31938 1.33302 1.34325 1.34464 1.34875 1.35787 1.36303 1.37454 1.38453 1.39183 1.40695 1.41222 1.42156 1.42791 1.43525 1.43889 1.45221 1.45698 1.47435 1.47905 1.48326 1.48807 1.49534 1.52305 1.52878 1.53431 1.53948 1.54774 1.55818 1.56871 1.57913 1.58326 1.59796 1.61085 1.61333 1.61803 1.62916 1.63917 1.65472 1.66300 1.67426 1.68389 1.69861 1.70818 1.72250 1.72547 1.74236 1.74687 1.76004 1.77059 1.78277 1.79459 1.80351 1.80802 1.82013 1.82622 1.83202 1.84712 1.87514 1.88933 2.02168 2.02818 2.03220 2.03569 2.03988 2.16359 2.18873 2.20192 2.20649 2.20958 2.23401 2.25193 2.26509 2.27377 2.27892 2.29149 2.30371 2.32016 2.32919 2.33644 2.36904 2.37483 2.38338 2.39632 2.40459 2.41794 2.42353 2.48980 2.49912 2.50528 2.50995 2.51854 2.52372 2.61312 2.62181 2.64089 2.64696 2.65745 2.67756 2.68960 2.69310 2.70305 2.71377 2.73235 2.73904 2.74777 2.76032 2.78761 2.80319 2.81945 2.83538 2.85476 2.87047 2.88026 2.89576 2.89835 3.05187 3.05944 3.06643 3.07159 3.07620 3.08359 3.09754 3.10235 3.11481 3.11577 3.12207 3.12818 3.13091 3.13566 3.14168 3.14272 3.14427 3.15150 3.15735 3.16659 3.17307 3.17571 3.18410 3.19446 3.20029 3.21040 3.22555 3.23561 3.28608 3.29526 3.30196 3.30874 3.31587 3.32396 3.33499 3.34086 3.34423 3.35503 3.35777 3.36694 3.36793 3.40623 3.66334 3.66824 3.67399 3.69020 3.69971 3.72329 3.73267 3.74061 3.74696 3.75541 3.75909 3.77028 3.78002 3.78711 3.88554 3.89410 3.89955 3.90221 3.90871 3.91994 3.92328 3.93050 3.93286 3.94253 3.95200 3.96847 3.99094 4.01559 4.99292 4.99832 5.00459 5.00983 5.01604 5.02170 5.02755 5.03569 5.04416 5.05261 5.06576 5.08228 5.11155 5.14422 5.37148 5.38153 5.39551 5.40859 5.41115 5.42100 5.44649 5.45400 5.46205 5.47822 5.48954 5.50061 5.51594 5.55593 5.63568 5.64975 5.65382 5.66043 5.66430 5.67201 5.67360 5.68445 5.69103 5.70807 5.71796 5.72864 5.74725 5.75631 49.89500 49.90429 49.90636 49.91178 49.91663 49.92775 49.92885 49.93738 49.94118 49.94544 49.95301 49.95895 49.96438 49.97552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.796207 0.386743 0.327398 -0.769518 0.309543 -0.842844 0.371667 0.415326 0.440195 -0.772372 0.378152 -0.625472 0.335801 -0.623325 0.330740 0.335273 -0.668267 0.367704 0.345632 -0.766667 0.403722 0.316038 -0.775499 0.304946 0.425490 -0.766027 0.419186 0.304934 -0.663815 0.373860 0.340357 -0.665112 0.362618 0.358535 -0.716369 0.314422 0.363457 -0.795088 0.373918 0.425657 0.435617 0.379650 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.009100 -0.044649 -0.030983 -0.007477 0.037727 0.042689 0.045069 -0.046908 -0.045063 -0.041907 0.050403 0.056041 -0.038490 0.014447 0.00000 2.50078904e-01 -3.28988178e-02 -1.03096971e+00 1.32756678e+02 8.86677900e-01 1.22924545e+02 -6.13882205e-01 1.30604316e+00 1.18195463e+02 -3.9794 -2.2504 -0.0002 0.0010 0.0011 2.3326 46.3794 50.5606 58.7184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.3792 50.5588 58.7178 62.3298 65.3164 69.7378 80.6682 82.0508 84.6122 96.1345 101.8279 107.4864 109.8700 142.3255 155.6277 158.4607 163.1852 169.0197 174.5030 183.4910 187.4825 193.8705 204.5712 216.6273 218.4232 223.9149 235.4141 244.0643 285.9129 287.5844 296.1291 297.4867 299.5967 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF1/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 14H2O CONF1 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1300.5610955349 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0461699626 0.000000 3.132185 0.000000 1.908134 3.275474 0.000000 2.787524 4.798318 4.565754 0.000000 3.509206 5.478957 5.133702 0.961856 0.000000 3.870627 3.116836 4.455379 5.476831 6.412448 0.000000 3.312034 3.390530 3.927592 5.092349 6.038264 0.981051 0.000000 2.964719 4.259764 4.722463 1.000630 1.580080 5.104660 4.894571 0.000000 4.296510 3.140762 4.462877 6.220618 7.135159 0.984027 1.545614 5.857307 0.000000 2.748646 0.975760 3.455732 4.061206 4.806433 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0.4345951 0.2447286 0.2250996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 2.01D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69860139432 -1070.69860139 1 1.067228844645e+03 -5.133498624471e+03 1.695056252859e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT134.600S Tue Nov 5 00:27:11 2024 -19.15002 -19.14400 -19.14108 -19.13958 -19.13915 -19.13338 -19.12994 -19.12745 -19.12279 -19.12257 -19.12213 -19.11956 -19.11754 -19.11357 -1.04388 -1.03823 -1.03464 -1.03140 -1.02953 -1.02630 -1.01880 -1.01555 -1.01089 -1.00880 -1.00584 -1.00350 -0.99889 -0.99404 -0.57065 -0.56060 -0.55838 -0.55606 -0.55423 -0.54973 -0.54170 -0.54064 -0.53728 -0.53230 -0.53126 -0.52922 -0.52539 -0.52409 -0.45850 -0.45423 -0.43511 -0.43090 -0.42471 -0.42304 -0.41281 -0.40759 -0.40352 -0.39766 -0.39151 -0.38159 -0.37768 -0.36297 -0.34595 -0.34265 -0.33849 -0.33751 -0.33706 -0.33558 -0.33111 -0.32980 -0.32380 -0.32238 -0.32104 -0.31761 -0.31717 -0.30703 -0.01246 0.00855 0.01910 0.02647 0.03100 0.05410 0.06200 0.07376 0.08178 0.08387 0.09130 0.09611 0.10004 0.10697 0.11747 0.11838 0.12087 0.12758 0.13507 0.13916 0.14458 0.15094 0.15240 0.15771 0.16215 0.16852 0.17211 0.17548 0.18376 0.18639 0.18948 0.19396 0.20163 0.20597 0.20981 0.21383 0.21768 0.22068 0.22423 0.22614 0.22985 0.23275 0.23755 0.24190 0.24603 0.24942 0.25154 0.25383 0.25563 0.25765 0.25914 0.26579 0.26745 0.26857 0.27140 0.27386 0.27965 0.28226 0.28427 0.28785 0.28924 0.29614 0.30319 0.30608 0.30882 0.32588 0.32966 0.35133 0.35148 0.36253 0.39220 0.40199 0.41160 0.43057 0.44270 0.44498 0.44999 0.45635 0.46638 0.47807 0.49621 0.49907 0.51175 0.51889 0.52409 0.53608 0.54444 0.54895 0.55067 0.55569 0.55928 0.56916 0.57322 0.57459 0.57958 0.58665 0.59085 0.59953 0.61151 0.62367 0.62634 0.63033 0.64057 0.64291 0.65012 0.65999 0.67061 0.67525 0.68988 0.69780 0.70311 0.71544 0.91922 0.92831 0.93556 0.94353 0.95598 0.96055 0.96654 0.96974 0.97176 0.98025 0.98607 1.00038 1.00593 1.01237 1.01591 1.02269 1.02621 1.03374 1.04038 1.04346 1.04738 1.05121 1.05821 1.06392 1.06838 1.06933 1.07812 1.08702 1.09051 1.09353 1.09721 1.10075 1.11031 1.11893 1.12377 1.13420 1.13775 1.14481 1.15543 1.16976 1.19011 1.22554 1.22899 1.24449 1.24630 1.26400 1.27287 1.28646 1.29212 1.29894 1.30588 1.30608 1.31938 1.33302 1.34325 1.34464 1.34875 1.35787 1.36303 1.37454 1.38453 1.39183 1.40695 1.41222 1.42156 1.42791 1.43525 1.43889 1.45221 1.45698 1.47435 1.47905 1.48326 1.48807 1.49534 1.52305 1.52878 1.53431 1.53948 1.54774 1.55818 1.56871 1.57913 1.58326 1.59796 1.61085 1.61333 1.61803 1.62916 1.63917 1.65472 1.66300 1.67426 1.68389 1.69861 1.70818 1.72250 1.72547 1.74236 1.74687 1.76004 1.77059 1.78277 1.79459 1.80351 1.80802 1.82013 1.82622 1.83202 1.84712 1.87514 1.88933 2.02168 2.02817 2.03220 2.03569 2.03988 2.16359 2.18873 2.20192 2.20649 2.20958 2.23401 2.25193 2.26509 2.27377 2.27892 2.29149 2.30371 2.32016 2.32919 2.33644 2.36904 2.37483 2.38338 2.39632 2.40459 2.41794 2.42353 2.48980 2.49913 2.50528 2.50995 2.51854 2.52372 2.61312 2.62181 2.64089 2.64696 2.65745 2.67756 2.68960 2.69310 2.70305 2.71377 2.73235 2.73904 2.74777 2.76032 2.78761 2.80319 2.81945 2.83538 2.85476 2.87047 2.88026 2.89576 2.89835 3.05187 3.05944 3.06643 3.07159 3.07620 3.08359 3.09754 3.10235 3.11481 3.11577 3.12207 3.12818 3.13091 3.13566 3.14168 3.14272 3.14427 3.15150 3.15735 3.16659 3.17307 3.17571 3.18410 3.19446 3.20029 3.21040 3.22555 3.23561 3.28608 3.29526 3.30196 3.30874 3.31587 3.32396 3.33499 3.34086 3.34423 3.35503 3.35777 3.36694 3.36793 3.40623 3.66334 3.66824 3.67399 3.69020 3.69971 3.72329 3.73267 3.74061 3.74696 3.75541 3.75909 3.77028 3.78001 3.78711 3.88554 3.89410 3.89955 3.90221 3.90871 3.91994 3.92328 3.93050 3.93286 3.94253 3.95200 3.96847 3.99094 4.01559 4.99292 4.99832 5.00459 5.00983 5.01604 5.02170 5.02755 5.03569 5.04416 5.05261 5.06576 5.08228 5.11155 5.14422 5.37148 5.38153 5.39551 5.40859 5.41115 5.42100 5.44649 5.45400 5.46205 5.47822 5.48954 5.50061 5.51594 5.55593 5.63568 5.64975 5.65382 5.66043 5.66430 5.67201 5.67360 5.68445 5.69103 5.70807 5.71796 5.72864 5.74725 5.75631 49.89500 49.90429 49.90636 49.91178 49.91663 49.92775 49.92885 49.93738 49.94118 49.94544 49.95301 49.95896 49.96438 49.97552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.796206 0.386744 0.327398 -0.769518 0.309543 -0.842844 0.371666 0.415326 0.440195 -0.772373 0.378153 -0.625472 0.335801 -0.623325 0.330740 0.335273 -0.668267 0.367704 0.345632 -0.766667 0.403722 0.316038 -0.775499 0.304946 0.425490 -0.766027 0.419186 0.304934 -0.663815 0.373860 0.340357 -0.665112 0.362618 0.358535 -0.716369 0.314422 0.363457 -0.795088 0.373918 0.425657 0.435617 0.379649 -0.00000 0.6356 -0.0836 -2.6205 2.6977 -86.7632 -87.2593 -94.2494 -1.3207 2.5832 10.7824 2.6608 2.1647 -4.8254 -1.3207 2.5832 10.7824 7.6232 -4.1206 -12.6237 -3.7129 9.1351 14.4886 19.2591 0.8312 -56.8765 -46.9030 -3415.0416 -1463.7877 -1172.4930 -44.6425 199.8730 -21.9308 59.8745 38.3420 53.7849 -723.5304 -735.0371 -425.5040 176.5283 -130.4596 20.9214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2O CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6986014 RMSD=3.438e-09 Dipole=-0.2558281,0.0243252,-1.0297959 Quadrupole=1.9509237,1.470642,-3.4215657,-1.0458334,-1.9635277,-8.0508227 PG=C01 [X(H28O14)] 0 0.3915509748 -1.2829317542 -1.4195207351 0 1.4820571492 -1.7001149098 1.4869099132 0 2.2757403459 -1.4347080562 -1.6798477151 0 -2.2074001568 -2.2852762267 -1.5246260438 0 -2.5818149491 -3.078351981 -1.9196094285 0 0.6698767189 1.3087056318 1.4418958144 0 0.6541532442 1.4259195754 0.4679989724 0 -2.1974387364 -2.4239942459 -0.5337076961 0 1.6175060119 1.4319829761 1.6766501125 0 0.5605914897 -1.4258595023 1.3201971432 0 0.5452433939 -0.4582148527 1.5079380351 0 3.2082395525 -1.2845748585 -1.4396564038 0 3.3489186647 -0.3293650714 -1.567552476 0 3.4060831843 1.2169517195 1.5025648169 0 3.5575821685 1.4394767249 0.5691696998 0 3.5447859193 0.2550566918 1.5526226502 0 -3.527384601 0.2029351927 -1.2356973401 0 -3.125580784 -0.6401087501 -1.5175109324 0 -3.730010271 0.0797923434 -0.2892093638 0 3.3533612754 -1.6493072255 1.1983854035 0 3.3831627345 -1.612389103 0.2043558399 0 4.0038336603 -2.3002694052 1.477926841 0 -3.5315101976 0.0110693768 1.5801721162 0 -4.2477004163 0.0985457679 2.2162581969 0 -2.9490466161 0.8151411768 1.686716949 0 -2.0462070642 2.3918636002 -1.2814068094 0 -2.6209624187 1.5780311956 -1.3555902147 0 -2.465512438 3.0776709832 -1.8097766759 0 -1.9713701455 2.1491978994 1.5941291934 0 -1.03040193 1.9635468797 1.779336918 0 -1.9887511659 2.4545594538 0.6702830142 0 -2.0722161366 -2.3468457408 1.1092823593 0 -1.1488069658 -2.1656342699 1.3665761268 0 -2.5889966074 -1.5808633406 1.4243282093 0 3.2302236888 1.57128317 -1.3819095111 0 3.6716632805 2.185588771 -1.9758804252 0 2.2618220925 1.7147272644 -1.4849693886 0 0.5364742789 1.4265992774 -1.335875423 0 0.3866017691 0.4671847158 -1.5077241501 0 -0.4370957114 -1.7095505079 -1.7102810251 0 -0.3202559021 1.8777247977 -1.4810552612 0 0.4156246202 -1.4188887833 -0.4435079876 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3916,-1.2829,-1.4195;1.4821,-1.7001,1.4869;2.2757,-1.4347,-1.6798;-2.2074,-2.2853,-1.5246;-2.5818,-3.0784,-1.9196;.6699,1.3087,1.4419;.6542,1.4259,.468;-2.1974,-2.424,-.5337;1.6175,1.432,1.6766;.5606,-1.4259,1.3202;.5452,-.4582,1.5079;3.2082,-1.2846,-1.4397;3.3489,-.3294,-1.5676;3.4061,1.217,1.5026;3.5576,1.4395,.5692;3.5448,.2551,1.5526;-3.5274,.2029,-1.2357;-3.1256,-.6401,-1.5175;-3.73,.0798,-.2892;3.3534,-1.6493,1.1984;3.3832,-1.6124,.2044;4.0038,-2.3003,1.4779;-3.5315,.0111,1.5802;-4.2477,.0985,2.2163;-2.949,.8151,1.6867;-2.0462,2.3919,-1.2814;-2.621,1.578,-1.3556;-2.4655,3.0777,-1.8098;-1.9714,2.1492,1.5941;-1.0304,1.9635,1.7793;-1.9888,2.4546,.6703;-2.0722,-2.3468,1.1093;-1.1488,-2.1656,1.3666;-2.589,-1.5809,1.4243;3.2302,1.5713,-1.3819;3.6717,2.1856,-1.9759;2.2618,1.7147,-1.485;.5365,1.4266,-1.3359;.3866,.4672,-1.5077;-.4371,-1.7096,-1.7103;-.3203,1.8777,-1.4811;.4156,-1.4189,-.4435; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF1/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 14H2O CONF1 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1300.5610955349 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0461699626 0.000000 3.132185 0.000000 1.908134 3.275474 0.000000 2.787524 4.798318 4.565754 0.000000 3.509206 5.478957 5.133702 0.961856 0.000000 3.870627 3.116836 4.455379 5.476831 6.412448 0.000000 3.312034 3.390530 3.927592 5.092349 6.038264 0.981051 0.000000 2.964719 4.259764 4.722463 1.000630 1.580080 5.104660 4.894571 0.000000 4.296510 3.140762 4.462877 6.220618 7.135159 0.984027 1.545614 5.857307 0.000000 2.748646 0.975760 3.455732 4.061206 4.806433 2.739453 2.977858 3.469866 3.067799 0.000000 3.045290 1.555756 3.756346 4.484601 5.328386 1.772541 2.154831 3.943971 2.179692 0.985808 0.000000 2.816761 3.423035 0.974570 5.507974 6.080520 4.633760 4.184410 5.598248 4.429615 3.827113 4.057429 0.000000 3.110824 3.833258 1.544702 5.890680 6.546333 4.349405 3.806081 6.018171 4.077375 4.161270 4.163633 0.973948 0.000000 4.886247 3.494481 4.293801 7.276035 8.125013 2.738417 2.947391 6.985868 1.809849 3.887741 3.315210 3.866968 3.438020 0.000000 4.624949 3.873898 3.868092 7.175847 8.018541 3.019536 2.905223 7.018761 2.233935 4.213804 3.681943 3.402628 2.781712 0.971440 0.000000 4.598036 2.842862 3.861949 7.000742 7.791229 3.063909 3.301982 6.671074 2.261625 3.432917 3.083506 3.381932 3.180473 0.973132 1.539544 0.000000 4.195193 6.010715 6.046107 2.831437 3.482626 5.099925 4.677984 3.026930 6.038396 5.088921 4.954892 6.900936 6.904855 7.523250 7.415075 7.602173 0.000000 3.576736 5.601829 5.461869 1.884060 2.530295 5.192443 4.743112 2.238652 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4.788118 3.731583 4.420020 3.890988 4.738368 4.282706 4.819151 4.408300 5.174437 3.626403 3.769703 4.034784 5.754548 5.360673 6.701415 4.813281 5.679826 4.251400 1.811934 2.323534 2.479930 3.500948 3.337938 2.782961 5.256064 5.014405 5.054727 3.565058 4.034235 2.587221 0.979070 1.577968 3.596490 0.000000 0.985731 2.223259 2.233566 2.966429 3.730595 3.325532 2.996778 2.801156 3.750608 1.769667 2.178953 2.968004 3.324869 4.435955 4.366654 4.071644 4.336496 3.781549 4.410912 3.373307 3.043592 4.164611 4.660465 5.578850 4.566154 4.613515 4.362830 5.512412 4.751942 4.298012 4.693096 3.075974 2.506288 3.541581 4.212326 5.093350 3.783205 2.984581 2.165796 1.554455 3.533509 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.405,1.2694,-1.4275;-1.4802,1.7098,1.4812;-2.291,1.414,-1.6785;2.1907,2.2776,-1.5563;2.5608,3.068,-1.9605;-.6603,-1.2971,1.4585;-.6497,-1.423,.4856;2.1859,2.4251,-.5666;-1.6062,-1.4208,1.6997;-.5589,1.4365,1.3117;-.5399,.4706,1.508;-3.2217,1.2636,-1.4317;-3.3606,.3069,-1.5503;-3.3963,-1.212,1.5339;-3.5525,-1.4433,.6034;-3.5373,-.25,1.5761;3.5189,-.2045,-1.2526;3.1133,.6349,-1.5397;3.7265,-.0724,-.3084;-3.3529,1.6516,1.2037;-3.3882,1.6057,.2103;-4.0035,2.3033,1.4811;3.5384,.0126,1.5614;4.2584,-.0673,2.1941;2.9587,-.792,1.6784;2.0433,-2.3976,-1.2703;2.6155,-1.583,-1.355;2.4614,-3.087,-1.7949;1.984,-2.1294,1.6033;1.0436,-1.9445,1.7922;1.997,-2.4429,.6822;2.0702,2.3624,1.0776;1.1487,2.1811,1.3418;2.5908,1.6006,1.3966;-3.2358,-1.5917,-1.3483;-3.6789,-2.2125,-1.9342;-2.2676,-1.7336,-1.4555;-.5422,-1.4396,-1.3188;-.3959,-.4814,-1.5001;.4209,1.6956,-1.7268;.3149,-1.8898,-1.4648;-.4239,1.4141,-.4526; 0.4345951 0.2447286 0.2250996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 2.01D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.69860139432 -1070.69860139 1 1.067228844645e+03 -5.133498624471e+03 1.695056252859e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT11986.400S Tue Nov 5 00:55:46 2024 -19.15002 -19.14400 -19.14108 -19.13958 -19.13915 -19.13338 -19.12994 -19.12745 -19.12279 -19.12257 -19.12213 -19.11956 -19.11754 -19.11357 -1.04388 -1.03823 -1.03464 -1.03140 -1.02953 -1.02630 -1.01880 -1.01555 -1.01089 -1.00880 -1.00584 -1.00350 -0.99889 -0.99404 -0.57065 -0.56060 -0.55838 -0.55606 -0.55423 -0.54973 -0.54170 -0.54064 -0.53728 -0.53230 -0.53126 -0.52922 -0.52539 -0.52409 -0.45850 -0.45423 -0.43511 -0.43090 -0.42471 -0.42304 -0.41281 -0.40759 -0.40352 -0.39766 -0.39151 -0.38159 -0.37768 -0.36297 -0.34595 -0.34265 -0.33849 -0.33751 -0.33706 -0.33558 -0.33111 -0.32980 -0.32380 -0.32238 -0.32104 -0.31761 -0.31717 -0.30703 -0.01246 0.00855 0.01910 0.02647 0.03100 0.05410 0.06200 0.07376 0.08178 0.08387 0.09130 0.09611 0.10004 0.10697 0.11747 0.11838 0.12087 0.12758 0.13507 0.13916 0.14458 0.15094 0.15240 0.15771 0.16215 0.16852 0.17211 0.17548 0.18376 0.18639 0.18948 0.19396 0.20163 0.20597 0.20981 0.21383 0.21768 0.22068 0.22423 0.22614 0.22985 0.23275 0.23755 0.24190 0.24603 0.24942 0.25154 0.25383 0.25563 0.25765 0.25914 0.26579 0.26745 0.26857 0.27140 0.27386 0.27965 0.28226 0.28427 0.28785 0.28924 0.29614 0.30319 0.30608 0.30882 0.32588 0.32966 0.35133 0.35148 0.36253 0.39220 0.40199 0.41160 0.43057 0.44270 0.44498 0.44999 0.45635 0.46638 0.47807 0.49621 0.49907 0.51175 0.51889 0.52409 0.53608 0.54444 0.54895 0.55067 0.55569 0.55928 0.56916 0.57322 0.57459 0.57958 0.58665 0.59085 0.59953 0.61151 0.62367 0.62634 0.63033 0.64057 0.64291 0.65012 0.65999 0.67061 0.67525 0.68988 0.69780 0.70311 0.71544 0.91922 0.92831 0.93556 0.94353 0.95598 0.96055 0.96654 0.96974 0.97176 0.98025 0.98607 1.00038 1.00593 1.01237 1.01591 1.02269 1.02621 1.03374 1.04038 1.04346 1.04738 1.05121 1.05821 1.06392 1.06838 1.06933 1.07812 1.08702 1.09051 1.09353 1.09721 1.10075 1.11031 1.11893 1.12377 1.13420 1.13775 1.14481 1.15543 1.16976 1.19011 1.22554 1.22899 1.24449 1.24630 1.26400 1.27287 1.28646 1.29212 1.29894 1.30588 1.30608 1.31938 1.33302 1.34325 1.34464 1.34875 1.35787 1.36303 1.37454 1.38453 1.39183 1.40695 1.41222 1.42156 1.42791 1.43525 1.43889 1.45221 1.45698 1.47435 1.47905 1.48326 1.48807 1.49534 1.52305 1.52878 1.53431 1.53948 1.54774 1.55818 1.56871 1.57913 1.58326 1.59796 1.61085 1.61333 1.61803 1.62916 1.63917 1.65472 1.66300 1.67426 1.68389 1.69861 1.70818 1.72250 1.72547 1.74236 1.74687 1.76004 1.77059 1.78277 1.79459 1.80351 1.80802 1.82013 1.82622 1.83202 1.84712 1.87514 1.88933 2.02168 2.02817 2.03220 2.03569 2.03988 2.16359 2.18873 2.20192 2.20649 2.20958 2.23401 2.25193 2.26509 2.27377 2.27892 2.29149 2.30371 2.32016 2.32919 2.33644 2.36904 2.37483 2.38338 2.39632 2.40459 2.41794 2.42353 2.48980 2.49913 2.50528 2.50995 2.51854 2.52372 2.61312 2.62181 2.64089 2.64696 2.65745 2.67756 2.68960 2.69310 2.70305 2.71377 2.73235 2.73904 2.74777 2.76032 2.78761 2.80319 2.81945 2.83538 2.85476 2.87047 2.88026 2.89576 2.89835 3.05187 3.05944 3.06643 3.07159 3.07620 3.08359 3.09754 3.10235 3.11481 3.11577 3.12207 3.12818 3.13091 3.13566 3.14168 3.14272 3.14427 3.15150 3.15735 3.16659 3.17307 3.17571 3.18410 3.19446 3.20029 3.21040 3.22555 3.23561 3.28608 3.29526 3.30196 3.30874 3.31587 3.32396 3.33499 3.34086 3.34423 3.35503 3.35777 3.36694 3.36793 3.40623 3.66334 3.66824 3.67399 3.69020 3.69971 3.72329 3.73267 3.74061 3.74696 3.75541 3.75909 3.77028 3.78001 3.78711 3.88554 3.89410 3.89955 3.90221 3.90871 3.91994 3.92328 3.93050 3.93286 3.94253 3.95200 3.96847 3.99094 4.01559 4.99292 4.99832 5.00459 5.00983 5.01604 5.02170 5.02755 5.03569 5.04416 5.05261 5.06576 5.08228 5.11155 5.14422 5.37148 5.38153 5.39551 5.40859 5.41115 5.42100 5.44649 5.45400 5.46205 5.47822 5.48954 5.50061 5.51594 5.55593 5.63568 5.64975 5.65382 5.66043 5.66430 5.67201 5.67360 5.68445 5.69103 5.70807 5.71796 5.72864 5.74725 5.75631 49.89500 49.90429 49.90636 49.91178 49.91663 49.92775 49.92885 49.93738 49.94118 49.94544 49.95301 49.95896 49.96438 49.97552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.796206 0.386744 0.327398 -0.769518 0.309543 -0.842844 0.371666 0.415326 0.440195 -0.772373 0.378153 -0.625472 0.335801 -0.623325 0.330740 0.335273 -0.668267 0.367704 0.345632 -0.766667 0.403722 0.316038 -0.775499 0.304946 0.425490 -0.766027 0.419186 0.304934 -0.663815 0.373860 0.340357 -0.665112 0.362618 0.358535 -0.716369 0.314422 0.363457 -0.795088 0.373918 0.425657 0.435617 0.379649 -0.00000 0.6356 -0.0836 -2.6205 2.6977 -86.7632 -87.2593 -94.2494 -1.3207 2.5832 10.7824 2.6608 2.1647 -4.8254 -1.3207 2.5832 10.7824 7.6232 -4.1206 -12.6237 -3.7129 9.1351 14.4886 19.2591 0.8312 -56.8765 -46.9030 -3415.0416 -1463.7877 -1172.4930 -44.6425 199.8730 -21.9308 59.8745 38.3420 53.7849 -723.5304 -735.0371 -425.5040 176.5283 -130.4596 20.9214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2O CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.6986014 RMSD=3.438e-09 Dipole=-0.2558281,0.0243252,-1.0297959 Quadrupole=1.9509237,1.470642,-3.4215657,-1.0458334,-1.9635277,-8.0508227 PG=C01 [X(H28O14)] 0 0.3915509748 -1.2829317542 -1.4195207351 0 1.4820571492 -1.7001149098 1.4869099132 0 2.2757403459 -1.4347080562 -1.6798477151 0 -2.2074001568 -2.2852762267 -1.5246260438 0 -2.5818149491 -3.078351981 -1.9196094285 0 0.6698767189 1.3087056318 1.4418958144 0 0.6541532442 1.4259195754 0.4679989724 0 -2.1974387364 -2.4239942459 -0.5337076961 0 1.6175060119 1.4319829761 1.6766501125 0 0.5605914897 -1.4258595023 1.3201971432 0 0.5452433939 -0.4582148527 1.5079380351 0 3.2082395525 -1.2845748585 -1.4396564038 0 3.3489186647 -0.3293650714 -1.567552476 0 3.4060831843 1.2169517195 1.5025648169 0 3.5575821685 1.4394767249 0.5691696998 0 3.5447859193 0.2550566918 1.5526226502 0 -3.527384601 0.2029351927 -1.2356973401 0 -3.125580784 -0.6401087501 -1.5175109324 0 -3.730010271 0.0797923434 -0.2892093638 0 3.3533612754 -1.6493072255 1.1983854035 0 3.3831627345 -1.612389103 0.2043558399 0 4.0038336603 -2.3002694052 1.477926841 0 -3.5315101976 0.0110693768 1.5801721162 0 -4.2477004163 0.0985457679 2.2162581969 0 -2.9490466161 0.8151411768 1.686716949 0 -2.0462070642 2.3918636002 -1.2814068094 0 -2.6209624187 1.5780311956 -1.3555902147 0 -2.465512438 3.0776709832 -1.8097766759 0 -1.9713701455 2.1491978994 1.5941291934 0 -1.03040193 1.9635468797 1.779336918 0 -1.9887511659 2.4545594538 0.6702830142 0 -2.0722161366 -2.3468457408 1.1092823593 0 -1.1488069658 -2.1656342699 1.3665761268 0 -2.5889966074 -1.5808633406 1.4243282093 0 3.2302236888 1.57128317 -1.3819095111 0 3.6716632805 2.185588771 -1.9758804252 0 2.2618220925 1.7147272644 -1.4849693886 0 0.5364742789 1.4265992774 -1.335875423 0 0.3866017691 0.4671847158 -1.5077241501 0 -0.4370957114 -1.7095505079 -1.7102810251 0 -0.3202559021 1.8777247977 -1.4810552612 0 0.4156246202 -1.4188887833 -0.4435079876 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3916,-1.2829,-1.4195;1.4821,-1.7001,1.4869;2.2757,-1.4347,-1.6798;-2.2074,-2.2853,-1.5246;-2.5818,-3.0784,-1.9196;.6699,1.3087,1.4419;.6542,1.4259,.468;-2.1974,-2.424,-.5337;1.6175,1.432,1.6766;.5606,-1.4259,1.3202;.5452,-.4582,1.5079;3.2082,-1.2846,-1.4397;3.3489,-.3294,-1.5676;3.4061,1.217,1.5026;3.5576,1.4395,.5692;3.5448,.2551,1.5526;-3.5274,.2029,-1.2357;-3.1256,-.6401,-1.5175;-3.73,.0798,-.2892;3.3534,-1.6493,1.1984;3.3832,-1.6124,.2044;4.0038,-2.3003,1.4779;-3.5315,.0111,1.5802;-4.2477,.0985,2.2163;-2.949,.8151,1.6867;-2.0462,2.3919,-1.2814;-2.621,1.578,-1.3556;-2.4655,3.0777,-1.8098;-1.9714,2.1492,1.5941;-1.0304,1.9635,1.7793;-1.9888,2.4546,.6703;-2.0722,-2.3468,1.1093;-1.1488,-2.1656,1.3666;-2.589,-1.5809,1.4243;3.2302,1.5713,-1.3819;3.6717,2.1856,-1.9759;2.2618,1.7147,-1.485;.5365,1.4266,-1.3359;.3866,.4672,-1.5077;-.4371,-1.7096,-1.7103;-.3203,1.8777,-1.4811;.4156,-1.4189,-.4435; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/gas/CONF1/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 14H2O CONF1 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1300.5610955349 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0461699626 0.000000 3.132185 0.000000 1.908134 3.275474 0.000000 2.787524 4.798318 4.565754 0.000000 3.509206 5.478957 5.133702 0.961856 0.000000 3.870627 3.116836 4.455379 5.476831 6.412448 0.000000 3.312034 3.390530 3.927592 5.092349 6.038264 0.981051 0.000000 2.964719 4.259764 4.722463 1.000630 1.580080 5.104660 4.894571 0.000000 4.296510 3.140762 4.462877 6.220618 7.135159 0.984027 1.545614 5.857307 0.000000 2.748646 0.975760 3.455732 4.061206 4.806433 2.739453 2.977858 3.469866 3.067799 0.000000 3.045290 1.555756 3.756346 4.484601 5.328386 1.772541 2.154831 3.943971 2.179692 0.985808 0.000000 2.816761 3.423035 0.974570 5.507974 6.080520 4.633760 4.184410 5.598248 4.429615 3.827113 4.057429 0.000000 3.110824 3.833258 1.544702 5.890680 6.546333 4.349405 3.806081 6.018171 4.077375 4.161270 4.163633 0.973948 0.000000 4.886247 3.494481 4.293801 7.276035 8.125013 2.738417 2.947391 6.985868 1.809849 3.887741 3.315210 3.866968 3.438020 0.000000 4.624949 3.873898 3.868092 7.175847 8.018541 3.019536 2.905223 7.018761 2.233935 4.213804 3.681943 3.402628 2.781712 0.971440 0.000000 4.598036 2.842862 3.861949 7.000742 7.791229 3.063909 3.301982 6.671074 2.261625 3.432917 3.083506 3.381932 3.180473 0.973132 1.539544 0.000000 4.195193 6.010715 6.046107 2.831437 3.482626 5.099925 4.677984 3.026930 6.038396 5.088921 4.954892 6.900936 6.904855 7.523250 7.415075 7.602173 0.000000 3.576736 5.601829 5.461869 1.884060 2.530295 5.192443 4.743112 2.238652 6.082195 4.717823 4.760397 6.366999 6.482145 7.431835 7.303669 7.397353 0.975494 0.000000 4.485743 5.786909 6.347962 3.072156 3.735028 4.885280 4.648259 2.945760 5.855677 4.823530 4.668724 7.164101 7.205054 7.444959 7.462879 7.506379 0.975736 1.546712 0.000000 3.969885 1.894098 3.080835 6.224252 6.854953 4.001278 4.156466 5.866146 3.568793 2.804341 3.065950 2.667087 3.064748 2.882836 3.158830 1.946466 7.529955 7.097272 7.441564 0.000000 3.419833 2.294960 2.192756 5.890378 6.499326 4.174472 4.092471 5.687403 3.814891 3.040856 3.329449 1.685478 2.187917 3.113044 3.078538 2.308961 7.288678 6.802492 7.328323 0.995161 0.000000 4.741178 2.592224 3.702302 6.898911 7.451136 4.913376 5.111242 6.520564 4.434384 3.556035 3.918662 3.190125 3.686234 3.567738 3.874362 2.597305 8.387433 7.909319 8.282500 0.961774 1.574927 0.000000 5.105194 5.298368 6.814849 4.082431 4.763918 4.399390 4.556151 3.489666 5.342347 4.344842 4.104311 7.498152 7.573927 7.042044 7.301897 7.080555 2.822402 3.191309 1.881147 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4.788118 3.731583 4.420020 3.890988 4.738368 4.282706 4.819151 4.408300 5.174437 3.626403 3.769703 4.034784 5.754548 5.360673 6.701415 4.813281 5.679826 4.251400 1.811934 2.323534 2.479930 3.500948 3.337938 2.782961 5.256064 5.014405 5.054727 3.565058 4.034235 2.587221 0.979070 1.577968 3.596490 0.000000 0.985731 2.223259 2.233566 2.966429 3.730595 3.325532 2.996778 2.801156 3.750608 1.769667 2.178953 2.968004 3.324869 4.435955 4.366654 4.071644 4.336496 3.781549 4.410912 3.373307 3.043592 4.164611 4.660465 5.578850 4.566154 4.613515 4.362830 5.512412 4.751942 4.298012 4.693096 3.075974 2.506288 3.541581 4.212326 5.093350 3.783205 2.984581 2.165796 1.554455 3.533509 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.405,1.2694,-1.4275;-1.4802,1.7098,1.4812;-2.291,1.414,-1.6785;2.1907,2.2776,-1.5563;2.5608,3.068,-1.9605;-.6603,-1.2971,1.4585;-.6497,-1.423,.4856;2.1859,2.4251,-.5666;-1.6062,-1.4208,1.6997;-.5589,1.4365,1.3117;-.5399,.4706,1.508;-3.2217,1.2636,-1.4317;-3.3606,.3069,-1.5503;-3.3963,-1.212,1.5339;-3.5525,-1.4433,.6034;-3.5373,-.25,1.5761;3.5189,-.2045,-1.2526;3.1133,.6349,-1.5397;3.7265,-.0724,-.3084;-3.3529,1.6516,1.2037;-3.3882,1.6057,.2103;-4.0035,2.3033,1.4811;3.5384,.0126,1.5614;4.2584,-.0673,2.1941;2.9587,-.792,1.6784;2.0433,-2.3976,-1.2703;2.6155,-1.583,-1.355;2.4614,-3.087,-1.7949;1.984,-2.1294,1.6033;1.0436,-1.9445,1.7922;1.997,-2.4429,.6822;2.0702,2.3624,1.0776;1.1487,2.1811,1.3418;2.5908,1.6006,1.3966;-3.2358,-1.5917,-1.3483;-3.6789,-2.2125,-1.9342;-2.2676,-1.7336,-1.4555;-.5422,-1.4396,-1.3188;-.3959,-.4814,-1.5001;.4209,1.6956,-1.7268;.3149,-1.8898,-1.4648;-.4239,1.4141,-.4526; 0.4345951 0.2447286 0.2250996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 1.13D-04 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 861 859 861 861 861 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.70993577267 -1070.73890199703 -0.028966224357 -1070.73907224930 -0.000170252272 -1070.73918796715 -0.000115717848 -1070.73920266973 -0.000014702586 -1070.73920348738 -0.000000817646 -1070.73920353934 -0.000000051965 -1070.73920355187 -0.000000012528 -1070.73920355198 -0.000000000109 -1070.73920355196 0.000000000020 -1070.73920355 10 1.067115037570e+03 -5.133706373406e+03 1.695337206711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.94002 1.95206 1.99083 2.00295 2.00410 2.02433 2.02996 2.04618 2.05548 2.06414 2.09112 2.10130 2.11133 2.13419 2.13912 2.14836 2.15738 2.17277 2.17993 2.18721 2.20035 2.21162 2.22235 2.23722 2.24758 2.26278 2.26426 2.28573 2.31254 2.32768 2.35316 2.36963 2.68432 2.69737 2.70688 2.71136 2.72632 2.73954 2.75060 2.76168 2.76869 2.78003 2.79038 2.80601 2.82318 2.83684 2.85281 2.87660 2.88082 2.89285 2.90426 2.92663 2.93463 2.97050 2.99247 3.01968 3.03619 3.06895 3.09605 3.10274 3.10812 3.15281 3.16001 3.16858 3.17489 3.18260 3.18646 3.21221 3.21449 3.22849 3.23521 3.24496 3.24625 3.26323 3.27017 3.27857 3.29700 3.30519 3.31219 3.32273 3.33252 3.33868 3.34622 3.35977 3.36562 3.37017 3.37694 3.38222 3.38759 3.40031 3.40258 3.41065 3.41309 3.41523 3.42167 3.42692 3.43409 3.43938 3.44267 3.45268 3.45597 3.45953 3.46692 3.46912 3.47720 3.47992 3.48470 3.49328 3.49818 3.50176 3.50279 3.51446 3.51521 3.52095 3.52424 3.53291 3.53544 3.54662 3.55307 3.55941 3.57007 3.57356 3.58228 3.59444 3.60185 3.61109 3.62724 3.65002 3.66691 3.68981 3.80522 3.80559 3.80876 3.81673 3.82607 3.87505 3.89472 3.91501 3.93811 3.94215 3.95482 3.97291 4.00817 4.01730 4.02790 4.03041 4.04720 4.05253 4.06613 4.10399 4.11314 4.12069 4.12610 4.14266 4.15012 4.16039 4.16307 4.16556 4.17339 4.18779 4.19631 4.21585 4.22399 4.22940 4.24178 4.24850 4.27215 4.29267 4.29610 4.30676 4.31792 4.32973 4.33753 4.33921 4.34070 4.35026 4.35471 4.35847 4.36363 4.37482 4.40146 4.40218 4.41770 4.44136 4.45978 4.46400 4.63406 4.63563 4.64101 4.64428 4.65166 4.69872 4.70774 4.72442 4.72788 4.74625 4.75225 4.75744 4.76155 4.76645 4.82114 4.83173 4.84731 4.85065 4.85955 4.86309 4.86694 4.87889 4.88488 4.89317 4.90615 4.91086 4.92786 4.93793 5.04931 5.07830 5.09956 5.10748 5.10965 5.12080 5.12415 5.12641 5.13603 5.14582 5.15795 5.16287 5.16933 5.17324 5.17797 5.19629 5.19931 5.21254 5.21404 5.23105 5.23556 5.24156 5.24593 5.25001 5.26591 5.26820 5.27600 5.27974 5.28668 5.29405 5.29768 5.30228 5.30405 5.31228 5.32011 5.32688 5.32841 5.33672 5.34161 5.34597 5.36207 5.36652 5.36796 5.37299 5.38378 5.38473 5.38691 5.39781 5.40728 5.40926 5.41379 5.41698 5.42292 5.43595 5.44836 5.44922 5.45313 5.46329 5.46917 5.47617 5.47999 5.48746 5.49810 5.51068 5.51538 5.52563 5.53471 5.53895 5.53934 5.54722 5.55065 5.55702 5.56787 5.57737 5.59065 5.59174 5.59425 5.59862 5.60132 5.60820 5.61738 5.62611 5.62781 5.63394 5.64008 5.65206 5.65696 5.66294 5.67060 5.70086 5.71114 5.73398 5.73944 5.74898 5.75051 5.75349 5.76512 5.77663 5.78805 5.79164 5.80343 5.82248 5.84253 5.85099 5.86265 5.86678 5.87222 5.88304 5.90450 5.90659 5.94144 5.95439 6.90676 6.92243 6.93190 6.93913 6.96803 6.98170 6.99370 6.99457 6.99935 7.00529 7.00713 7.01446 7.01662 7.02270 7.03045 7.04231 7.05221 7.06269 7.06733 7.07577 7.08661 7.09770 7.10727 7.12946 7.14159 7.15244 7.16137 7.21021 14.34837 14.35104 14.35307 14.35767 14.36404 14.36932 14.37446 14.37992 14.38959 14.39329 14.39854 14.40386 14.40488 14.40690 14.40828 14.41059 14.41111 14.41715 14.42022 14.42626 14.43002 14.43249 14.43763 14.44579 14.45159 14.45625 14.46137 14.46321 14.46538 14.46959 14.47359 14.48342 14.48665 14.49099 14.49685 14.49873 14.51299 14.51659 14.52605 14.54048 14.55444 14.57126 14.65651 14.66653 14.66675 14.67025 14.67165 14.68001 14.68591 14.68972 14.69276 14.69879 14.70064 14.70754 14.71115 14.72199 15.02894 15.03215 15.03835 15.04002 15.04299 15.07711 15.07759 15.08005 15.08308 15.08351 15.08874 15.09048 15.09637 15.10213 50.00369 50.02011 50.02502 50.02789 50.03714 50.04439 50.05904 50.06691 50.07013 50.08086 50.09119 50.09726 50.11604 50.13615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.821753 0.336094 0.304335 -0.754022 0.268040 -0.821810 0.435326 0.489234 0.388863 -0.744032 0.380923 -0.648888 0.331049 -0.609070 0.303109 0.316850 -0.708606 0.362147 0.349671 -0.729667 0.459717 0.273823 -0.768506 0.261334 0.501222 -0.756143 0.496224 0.266688 -0.686568 0.364032 0.322128 -0.714886 0.350987 0.366605 -0.663049 0.271773 0.379023 -0.800425 0.385270 0.392252 0.403774 0.466933 -0.00000 0.6191 -0.0893 -2.4638 2.5420 -85.8853 -86.5621 -93.1966 -1.2557 2.3249 10.1886 2.6627 1.9859 -4.6486 -1.2557 2.3249 10.1886 7.1134 -3.8214 -11.4859 -3.4317 8.6928 14.2160 18.5270 0.6560 -54.6227 -44.9862 -3393.9399 -1457.5149 -1166.7374 -43.0331 194.9806 -20.9951 58.8530 33.1711 47.9474 -718.4154 -725.3028 -420.6907 169.7229 -126.3458 20.3096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2O CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7392036 RMSD=1.119e-09 Dipole=-0.2489727,0.0271108,-0.9682175 Quadrupole=1.9547834,1.3454008,-3.3001842,-0.9936689,-1.770018,-7.6078607 PG=C01 [X(H28O14)] 0 0.3915509748 -1.2829317542 -1.4195207351 0 1.4820571492 -1.7001149098 1.4869099132 0 2.2757403459 -1.4347080562 -1.6798477151 0 -2.2074001568 -2.2852762267 -1.5246260438 0 -2.5818149491 -3.078351981 -1.9196094285 0 0.6698767189 1.3087056318 1.4418958144 0 0.6541532442 1.4259195754 0.4679989724 0 -2.1974387364 -2.4239942459 -0.5337076961 0 1.6175060119 1.4319829761 1.6766501125 0 0.5605914897 -1.4258595023 1.3201971432 0 0.5452433939 -0.4582148527 1.5079380351 0 3.2082395525 -1.2845748585 -1.4396564038 0 3.3489186647 -0.3293650714 -1.567552476 0 3.4060831843 1.2169517195 1.5025648169 0 3.5575821685 1.4394767249 0.5691696998 0 3.5447859193 0.2550566918 1.5526226502 0 -3.527384601 0.2029351927 -1.2356973401 0 -3.125580784 -0.6401087501 -1.5175109324 0 -3.730010271 0.0797923434 -0.2892093638 0 3.3533612754 -1.6493072255 1.1983854035 0 3.3831627345 -1.612389103 0.2043558399 0 4.0038336603 -2.3002694052 1.477926841 0 -3.5315101976 0.0110693768 1.5801721162 0 -4.2477004163 0.0985457679 2.2162581969 0 -2.9490466161 0.8151411768 1.686716949 0 -2.0462070642 2.3918636002 -1.2814068094 0 -2.6209624187 1.5780311956 -1.3555902147 0 -2.465512438 3.0776709832 -1.8097766759 0 -1.9713701455 2.1491978994 1.5941291934 0 -1.03040193 1.9635468797 1.779336918 0 -1.9887511659 2.4545594538 0.6702830142 0 -2.0722161366 -2.3468457408 1.1092823593 0 -1.1488069658 -2.1656342699 1.3665761268 0 -2.5889966074 -1.5808633406 1.4243282093 0 3.2302236888 1.57128317 -1.3819095111 0 3.6716632805 2.185588771 -1.9758804252 0 2.2618220925 1.7147272644 -1.4849693886 0 0.5364742789 1.4265992774 -1.335875423 0 0.3866017691 0.4671847158 -1.5077241501 0 -0.4370957114 -1.7095505079 -1.7102810251 0 -0.3202559021 1.8777247977 -1.4810552612 0 0.4156246202 -1.4188887833 -0.4435079876