Gaussian 16 GINC-CYRO FEDERICA Molecule Name ES64L-G16RevC.02 16-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=tight scrf=(cpcm,solvent=water,read) iop(7/90=-1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;23,26,29,32,25,28,24,31,21,20;36;40,27,30,33,22;37;43/E:;;(3,4);(2,3,4)(5,6);;(2,3,4);;/CRV:2*2.3,4.1;2.3,3-1,4.1;2-1,3.1,4.1,5-1,6.1,9.4,10.4;;2.1,3-1,4.1,5.4;;/rA:49nCC3OO1HHCC3OO1HHCC3OO1HHHP4P4P4COOOO1O1O1OOO1O1HHMg6O3HHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;s3;;;;;s20s23;s20;s21;s22;s20;s21;s22;s20s21;s21;s22;s23;s23;s9s25s26s30;s36;s37;s37;s22;s15;s40;s36;s43;s43;s23;s7;s13;s1;/rC:124.8993,62.3598,122.2762;126.2376,62.1558,122.9804;126.2782,61.0366,123.6924;127.1559,62.9595,122.8891;124.5562,63.3835,122.4587;124.1494,61.649,122.6293;129.0308,55.0665,123.7952;129.6423,55.466,122.4718;128.8912,55.6834,121.4888;130.9163,55.5812,122.4533;129.3168,55.8227,124.537;129.487,54.1263,124.1324;130.5808,59.0693,124.7296;129.1774,59.4849,124.2495;128.7529,58.9505,123.1857;128.5567,60.3583,124.9251;131.2639,59.9184,124.5926;130.9565,58.2325,124.1355;127.1696,60.8562,124.0877;129.6581,57.8635,116.697;127.5374,55.8793,117.5632;126.1865,58.4786,120.263;130.9518,55.596,116.222;130.5843,56.8815,115.7308;130.2089,57.8296,118.1177;128.315,55.8481,118.8881;125.5205,58.9844,118.8967;129.5515,59.1595,115.9556;127.5356,54.6312,116.7273;127.7209,58.0532,119.8593;128.2065,57.1011,116.636;126.0387,56.3926,117.7737;125.4621,57.048,120.6219;130.1126,55.0941,116.7116;131.7611,55.6781,116.9583;129.3844,56.9678,119.8677;131.173,55.5561,119.7554;131.1709,55.3607,120.7287;130.5231,54.9532,119.3488;125.8863,59.7158,121.41;127.8555,58.5325,123.1907;124.9799,59.8457,121.7946;130.4962,58.0928,121.2845;129.8354,58.4489,121.9468;130.9064,57.335,121.7602;131.2841,54.9829,115.4104;127.9657,54.9692,123.8249;130.6312,58.7978,125.7639;125.0138,62.2411,121.2189;/R:/0/N:7,23,8,36,10,37,43,40,27,33,29,32,28,24,9,30,26,25,31,22,21,20;1,2,3,4;13,14,15,16/E:(6,7)(9,10)(11,12);;/CRV:3.3,4.6,5.1,6.3,7.3,9.1,10.1,11.1,12.1,13.1,20.4,21.4,22.4;2*2.3,4.1 g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-2806390.inp" -scrdir="/tmp/" chk=cluster_model_staffetta_prot_ener_opt_freq_prod.chk nproc=16 mem=64GB #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=tight scrf=(cp 1/7=10,18=20,19=15,26=6,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2103,71=1,72=1,74=-5,75=-7/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,90=-1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2105,71=1,72=1,74=-5,75=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7/30=1,90=-1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Molecule Name 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 12 12 16 16 1 1 12 12 16 16 1 1 12 12 16 16 1 1 1 31 31 31 12 16 16 16 16 16 16 16 16 16 16 1 1 24 16 1 1 16 1 1 16 1 1 1 1 1 1 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 30.9737634 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 23.9850450 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/share/sw/Gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 6 7 7 7 8 8 9 10 10 13 13 13 14 14 15 15 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 26 30 36 36 37 37 40 43 43 2 5 6 3 4 19 42 8 11 12 9 10 36 38 45 14 17 18 15 16 41 44 19 24 25 28 31 26 29 31 32 27 30 33 40 24 34 35 36 36 37 43 38 39 42 44 45 1.526 1.095 1.0919 1.3271 1.2237 0.9917 2.1537 1.5116 1.0972 1.0981 1.2561 1.2793 2.1262 1.7572 1.8858 1.5404 1.0983 1.0929 1.2639 1.2667 0.99 1.72 1.695 1.66 1.5241 1.4969 1.6408 1.5366 1.5022 1.6734 1.5981 1.6019 1.6427 1.6432 1.7136 1.4244 1.0936 1.0972 1.8322 1.9863 2.2814 2.1235 0.9927 0.9753 0.9932 1.0011 0.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 5 5 6 1 1 3 2 1 8 8 8 11 11 12 7 7 9 8 8 8 38 14 14 14 17 17 18 13 13 15 14 14 41 14 24 24 24 25 25 28 26 26 26 29 29 31 27 27 27 30 30 33 24 24 24 34 34 35 20 21 22 20 9 9 9 9 26 26 30 37 36 36 38 10 22 6 36 36 44 10 1 1 1 1 1 1 2 2 2 3 6 7 7 7 7 7 7 8 8 8 9 10 10 10 13 13 13 13 13 13 14 14 14 15 15 15 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 26 30 31 36 36 36 36 36 36 36 36 37 37 37 38 40 42 43 43 43 45 5 6 49 6 49 49 3 4 4 19 42 11 12 47 12 47 47 9 10 10 36 38 45 45 17 18 48 18 48 48 15 16 16 41 44 44 19 25 28 31 28 31 31 29 31 32 31 32 32 30 33 40 33 40 40 34 35 46 35 46 46 23 36 36 21 26 30 37 43 30 37 43 43 38 39 39 37 42 40 44 45 45 43 108.8368 111.4729 110.3219 109.8465 107.5724 108.7108 112.7779 122.4043 124.8158 113.2523 98.9109 107.7163 109.0911 116.8107 105.9144 107.661 109.0977 119.2752 116.06 124.6515 124.2304 98.4636 94.8088 75.9211 108.6131 110.5095 114.3588 108.0788 106.6959 108.3516 117.0168 117.7904 125.1606 118.6023 121.2108 116.8087 109.8789 109.1324 105.285 101.3676 120.4432 110.1235 108.7165 117.6164 106.8723 111.564 107.3855 109.8188 102.3245 105.1002 106.1347 105.6702 103.8868 121.0053 113.9003 111.7533 110.7443 109.6129 107.4538 108.3561 108.8323 118.4971 138.0714 157.3338 132.254 84.4386 97.993 81.1174 86.1458 80.9595 93.045 98.7318 87.1449 94.1219 83.1432 106.5983 159.6957 120.8991 127.7008 106.5156 97.6299 103.2513 153.6137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A84 A85 A86 A87 A88 A89 A90 A91 3 26 30 15 3 26 30 15 19 36 36 44 19 36 36 44 16 43 37 43 16 43 37 43 9 9 9 7 9 9 9 7 -1 -1 -1 -1 -2 -2 -2 -2 178.1176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5844 179.1104 175.5543 189.7568 181.6777 174.0022 182.9026 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 5 5 6 6 49 49 2 5 49 1 4 2 1 11 11 12 12 47 47 7 10 7 7 9 9 8 8 8 8 8 45 8 38 17 17 18 18 48 48 13 13 16 16 13 15 14 14 41 41 25 28 31 24 25 28 29 31 32 26 29 32 27 33 40 27 30 33 34 35 46 21 21 21 22 22 22 9 9 26 26 43 43 9 9 30 30 37 37 36 39 22 36 44 1 1 1 1 1 1 1 1 1 2 2 3 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 26 26 26 30 30 30 36 36 36 36 36 36 36 36 36 36 36 36 37 37 40 43 43 2 2 2 2 2 2 6 6 6 3 3 16 42 8 8 8 8 8 8 9 9 10 10 10 10 36 36 36 36 38 38 45 45 14 14 14 14 14 14 15 15 15 15 16 16 43 43 43 43 24 24 24 31 31 31 26 26 26 31 31 31 30 30 30 40 40 40 24 24 24 36 36 36 36 36 36 37 37 37 37 37 37 43 43 43 43 43 43 38 38 42 45 45 3 4 3 4 3 4 42 42 42 19 19 14 40 9 10 9 10 9 10 36 36 38 45 38 45 26 30 37 43 37 37 43 43 15 16 15 16 15 16 41 44 41 44 19 19 36 45 36 45 23 23 23 21 21 21 36 36 36 20 20 20 36 36 36 42 42 42 20 20 20 9 30 37 9 26 43 38 39 38 39 38 39 44 45 44 45 44 45 10 10 6 10 10 131.9734 -47.5371 10.6639 -168.8467 -110.2186 70.2708 -69.0994 170.1806 52.7205 174.9078 -5.5956 -99.9721 13.0108 -120.1125 58.6239 125.3574 -55.9063 1.1053 179.8417 153.589 -25.0311 157.356 -126.1935 -23.9839 52.4665 150.4972 -129.4707 56.527 -31.1805 72.3571 -20.5123 -20.8728 76.6648 109.7851 -68.2576 -8.6132 173.3441 -131.1857 50.7716 129.0649 -29.5269 -53.0532 148.355 170.3814 -7.4856 169.9924 68.7024 13.0831 -88.2069 44.6047 175.2053 -71.5753 88.5106 -26.9387 -160.8782 141.1511 20.4168 -90.665 20.0205 -107.0325 137.3688 -139.7443 -28.4469 101.01 73.8977 -167.1384 -42.2067 43.2975 -76.4681 163.4391 159.858 60.8275 -119.3802 -9.9113 73.1137 -97.2113 -29.7226 76.5256 -113.6066 -7.3585 56.819 163.0672 -63.7188 42.5976 33.7886 140.105 -144.9995 -38.6831 -27.5114 -111.5752 -155.4341 -34.3477 74.691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. NBasis= 504 RedAO= T EigKep= 3.78D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Berny optimization. local minimum Step number 148 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00056 0.00120 0.00198 0.00252 0.00321 0.00418 0.00513 0.00580 0.00703 0.00759 0.00916 0.01103 0.01312 0.01755 0.01913 0.02031 0.02307 0.02360 0.02481 0.02632 0.02777 0.03102 0.03223 0.03827 0.03901 0.04093 0.04337 0.04616 0.04948 0.05198 0.05620 0.06281 0.06476 0.06748 0.06851 0.06998 0.07381 0.07906 0.08143 0.08240 0.08650 0.09066 0.09734 0.09752 0.09900 0.10489 0.11025 0.11506 0.11935 0.12757 0.12920 0.14291 0.14548 0.14590 0.15042 0.15515 0.15919 0.15989 0.16040 0.16082 0.16112 0.16258 0.16337 0.16711 0.17288 0.18112 0.18607 0.19008 0.19433 0.19629 0.20299 0.21842 0.21880 0.22479 0.22981 0.24428 0.24816 0.25489 0.25960 0.26433 0.27360 0.29552 0.32073 0.33526 0.33751 0.33842 0.33950 0.34017 0.34281 0.34585 0.35195 0.35673 0.38471 0.38939 0.40946 0.41520 0.43222 0.44970 0.46048 0.47246 0.48702 0.51173 0.51443 0.52133 0.54479 0.56063 0.58851 0.63417 0.63778 0.64841 0.67734 0.74438 0.75151 0.76792 0.89242 0.93224 1.09500 1.12015 11.07120 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -2.39607023e-11 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000028 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.366331e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 6 7 7 7 8 8 9 10 10 13 13 13 14 14 15 15 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 26 30 36 36 37 37 40 43 43 2 5 6 3 4 19 42 8 11 12 9 10 36 38 45 14 17 18 15 16 41 44 19 24 25 28 31 26 29 31 32 27 30 33 40 24 34 35 36 36 37 43 38 39 42 44 45 1.5199 1.0968 1.0917 1.3353 1.2219 1.0116 5.4097 1.5041 1.0974 1.0978 1.2656 1.2676 2.1318 1.8627 1.8631 1.5336 1.0992 1.0934 1.2749 1.2588 1.644 1.8498 1.739 1.654 1.5369 1.5008 1.6134 1.5762 1.522 1.7345 1.5139 1.5086 1.5338 1.5039 1.9621 1.4274 1.0908 1.0975 2.0557 2.0522 2.3112 2.1902 0.9798 0.9975 0.996 0.9902 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 5 5 6 1 1 3 2 1 8 8 8 11 11 12 7 7 9 8 8 8 38 14 14 14 17 17 18 13 13 15 14 14 41 14 24 24 24 25 25 28 26 26 26 29 29 31 27 27 27 30 30 33 24 24 24 34 34 35 20 21 22 20 9 9 9 9 26 26 30 37 36 36 38 10 22 6 36 36 44 10 1 1 1 1 1 1 2 2 2 3 6 7 7 7 7 7 7 8 8 8 9 10 10 10 13 13 13 13 13 13 14 14 14 15 15 15 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 26 30 31 36 36 36 36 36 36 36 36 37 37 37 38 40 42 43 43 43 45 5 6 49 6 49 49 3 4 4 19 42 11 12 47 12 47 47 9 10 10 36 38 45 45 17 18 48 18 48 48 15 16 16 41 44 44 19 25 28 31 28 31 31 29 31 32 31 32 32 30 33 40 33 40 40 34 35 46 35 46 46 23 36 36 21 26 30 37 43 30 37 43 43 38 39 39 37 42 40 44 45 45 43 108.6066 111.4513 109.6844 109.5129 108.8095 108.7369 113.1347 122.8614 123.9447 112.0332 93.3063 109.4441 107.9025 116.4986 105.7796 108.7074 107.9767 117.9424 116.9994 125.0233 123.1928 101.443 100.2431 73.7735 107.9515 109.6037 116.3556 106.7061 107.3341 108.4601 115.317 119.8599 124.7863 115.3876 131.0138 99.8575 109.8774 105.3951 105.977 103.8231 119.437 111.0856 109.7335 111.8408 102.258 113.7061 106.4442 117.6204 103.0038 115.8458 120.1815 99.8967 117.9057 95.3536 99.3703 111.997 110.8592 106.5593 110.4508 107.3701 109.4422 116.0542 129.8049 149.3629 133.4734 85.884 87.0949 91.4277 80.9455 109.6332 72.2583 94.792 82.9647 96.6946 73.4391 106.0908 152.1089 102.9465 3.582 106.4056 93.4315 101.8709 155.9537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 A85 A86 A87 A88 A89 A90 3 26 30 15 3 26 30 19 36 36 44 19 36 36 16 43 37 43 16 43 37 9 9 9 7 9 9 9 -1 -1 -1 -1 -2 -2 -2 175.775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.8295 178.5226 171.6152 194.6645 154.741 182.0321 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 5 5 6 6 49 49 2 5 49 1 4 2 1 11 11 12 12 47 47 7 10 7 7 9 9 8 8 8 8 8 45 8 38 17 17 18 18 48 48 13 13 16 16 13 15 14 14 41 41 25 28 31 24 25 28 29 31 32 26 29 32 27 33 40 27 30 33 34 35 46 21 21 21 22 22 22 9 9 26 26 43 43 9 9 30 30 37 37 36 39 22 36 1 1 1 1 1 1 1 1 1 2 2 3 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 26 26 26 30 30 30 36 36 36 36 36 36 36 36 36 36 36 36 37 37 40 43 2 2 2 2 2 2 6 6 6 3 3 16 42 8 8 8 8 8 8 9 9 10 10 10 10 36 36 36 36 38 38 45 45 14 14 14 14 14 14 15 15 15 15 16 16 43 43 43 43 24 24 24 31 31 31 26 26 26 31 31 31 30 30 30 40 40 40 24 24 24 36 36 36 36 36 36 37 37 37 37 37 37 43 43 43 43 43 43 38 38 42 45 3 4 3 4 3 4 42 42 42 19 19 14 40 9 10 9 10 9 10 36 36 38 45 38 45 26 30 37 43 37 37 43 43 15 16 15 16 15 16 41 44 41 44 19 19 36 45 36 45 23 23 23 21 21 21 36 36 36 20 20 20 36 36 36 42 42 42 20 20 20 9 30 37 9 26 43 38 39 38 39 38 39 44 45 44 45 44 45 10 10 6 10 121.7594 -55.5411 1.0318 -176.2687 -119.4403 63.2592 -46.0393 -166.2345 74.9877 174.2068 -8.5266 -70.0608 35.5412 -127.1991 54.8427 118.1494 -59.8088 -3.4152 178.6266 -157.2735 20.5049 125.3381 -159.3255 -52.4593 22.8772 94.6919 -155.3732 22.5947 -60.0491 70.1854 -27.2871 -9.3727 89.6822 82.898 -94.9995 -32.9609 149.1417 -156.4359 25.6667 129.8491 -1.7472 -52.3712 176.0326 174.9601 -2.7256 131.3283 36.0415 -3.0583 -98.3451 40.4866 168.0093 -76.3876 74.4765 -38.3463 -172.6058 123.8335 10.3074 -99.9897 39.789 -77.6674 157.981 141.3863 -65.9079 37.6645 -155.0509 -37.6106 81.8542 43.251 -80.611 160.3822 136.2641 50.8308 -130.9129 -18.451 66.1317 -99.1057 -18.0121 86.8347 -103.2305 1.6163 62.6827 167.5295 -54.503 48.94 31.7781 135.2211 -147.0873 -43.6443 -24.6791 -99.322 -69.2502 -40.529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None On-the-fly selection Water 4.000000 1.777849 0.000000 1.525962 0.000000 2.378623 1.327102 0.000000 2.414028 1.223742 2.261237 0.000000 1.094982 2.146281 3.161525 2.668981 0.000000 1.091909 2.177314 2.457032 3.289977 1.789715 0.000000 8.518737 7.663161 6.574912 8.163070 9.538384 8.277481 0.000000 8.370113 7.523568 6.621074 7.906255 9.410387 8.272016 1.511595 0.000000 7.818541 7.152512 6.351407 7.610108 8.889571 7.705439 2.391555 1.256066 0.000000 9.065598 8.086621 7.266962 8.292758 10.066121 9.090661 2.370806 1.279332 2.245381 0.000000 8.207265 7.211978 6.093537 7.636686 9.173240 8.017925 1.097225 2.120905 3.080919 2.637902 0.000000 9.606404 8.738339 7.631661 9.219829 10.621196 9.345603 1.098088 2.139277 3.125405 2.641781 1.752268 0.000000 7.008995 5.607992 4.843389 5.500094 7.750169 7.240789 4.392950 4.354562 4.982153 4.178629 3.489298 5.097675 0.000000 5.519158 4.169742 3.335190 4.243819 6.305675 5.708692 4.444113 4.419039 4.706886 4.635621 3.676112 5.368814 1.540374 0.000000 5.225012 4.079563 3.276080 4.325559 6.147545 5.365044 3.941342 3.666391 3.684093 4.070490 3.453567 4.970719 2.395612 1.263904 0.000000 4.939560 3.520098 2.677910 3.588005 5.589183 5.134286 5.431813 5.579588 5.811604 5.873516 4.615197 6.350721 2.407638 1.266701 2.246310 0.000000 7.199602 5.733135 5.188250 5.387566 7.845616 7.580609 5.400326 5.191459 5.761814 4.848581 4.535311 6.075984 1.098347 2.158500 3.036662 2.762788 0.000000 7.561830 6.244562 5.472276 6.192140 8.385004 7.763873 3.721247 3.485476 4.215257 3.140192 2.942270 4.361229 1.092858 2.178692 2.504695 3.301747 1.773610 0.000000 3.270567 1.945173 0.991665 2.420888 3.983810 3.446313 6.088534 6.146514 6.039540 6.673429 5.490761 7.117857 3.904015 2.436781 2.636690 1.695049 4.230566 4.607244 0.000000 8.601765 8.342948 8.392134 8.400733 9.470848 8.936888 7.655139 6.252725 5.319992 6.318778 8.108449 8.323528 8.174839 7.739526 6.641098 8.668260 8.315149 7.559979 8.352924 0.000000 8.436162 8.392258 8.108663 8.867919 9.442801 8.392458 6.459776 5.356844 4.157101 5.951379 7.197455 7.073071 8.414016 7.771522 6.520906 8.677441 8.922645 7.773218 8.214250 3.030630 0.000000 4.557803 4.572600 4.279317 5.283427 5.615783 4.449785 5.675289 5.088920 4.078128 5.963501 5.926184 6.693883 6.293593 5.084319 3.918070 5.557544 6.826306 6.148961 4.609533 5.014650 3.983743 0.000000 10.910320 10.532361 10.356135 10.633918 11.850961 11.133955 7.830962 6.386837 5.656226 6.231419 8.477254 8.178025 9.196777 9.094657 8.036227 10.205878 9.425895 8.341141 10.190387 2.653458 3.679294 6.880926 0.000000 10.255401 9.963370 9.959640 9.996863 11.130078 10.570066 8.410834 6.952128 6.120179 6.855145 8.959731 8.909662 9.260933 9.018055 7.950492 10.036655 9.392344 8.520723 9.863883 1.660034 3.694008 6.514001 1.424375 0.000000 8.124511 7.624505 7.537409 7.642182 9.035657 8.465217 6.423134 4.986565 4.207948 4.934891 6.784608 7.100154 6.737387 6.434515 5.390823 7.447468 6.884798 6.077430 7.351092 1.524112 3.353812 4.604695 3.022341 2.595594 0.000000 8.096201 7.800615 7.358695 8.241573 9.146585 8.062211 5.020249 3.840655 2.668852 4.421385 5.737100 5.642771 7.045076 6.535645 5.318459 7.539608 7.602938 6.340197 7.309504 3.265987 1.536553 3.652450 3.758239 4.023205 2.847229 0.000000 4.816662 5.220021 5.271088 5.866448 5.741933 4.786681 7.188007 6.492281 5.383048 7.303823 7.498081 8.169872 7.722472 6.501991 5.370762 6.888230 8.142621 7.586862 5.759310 4.818177 3.935448 1.601926 6.937888 6.331444 4.890961 4.200676 0.000000 8.475545 8.325116 8.607908 8.261496 9.224181 8.939718 8.859069 7.490731 6.567767 7.542348 9.210306 9.601944 8.834629 8.308707 7.277073 9.103773 8.837761 8.351294 8.641949 1.496881 4.171413 5.508225 3.838013 2.511274 2.622115 4.592805 4.992964 0.000000 9.872772 9.869431 9.545827 10.366896 10.877892 9.774941 7.237425 6.175302 5.061290 6.717046 8.098380 7.674529 9.644002 9.101506 7.864420 10.052176 10.184186 8.919268 9.646765 3.867000 1.502160 5.396641 3.585609 3.918091 4.394258 2.599494 5.264720 5.016460 0.000000 5.687674 5.364026 5.067022 5.794022 6.721927 5.775664 5.111509 4.148559 3.104968 4.801063 5.422444 6.066221 5.738581 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4.536525 3.682089 3.365163 3.946972 4.455088 5.535347 2.376844 1.274875 0.000000 5.009441 3.607443 2.730145 3.685785 5.642971 5.176008 5.339993 5.052969 5.028140 5.371087 4.861203 6.387213 2.420539 1.258843 2.245262 0.000000 7.306553 5.841072 5.364268 5.425530 7.940103 7.697593 5.348924 4.681818 5.082384 4.250148 4.799166 6.124671 1.099237 2.144626 2.822815 2.954684 0.000000 7.490130 6.167072 5.484333 6.042798 8.303099 7.693816 3.629555 2.978212 3.573537 2.601385 3.168398 4.378865 1.093440 2.161664 2.525518 3.251219 1.759251 0.000000 3.284193 1.954432 1.011612 2.402667 3.951769 3.458124 6.155009 5.780935 5.375051 6.317871 5.919924 7.249231 3.950723 2.469318 2.644498 1.739019 4.391179 4.603966 0.000000 8.568083 8.366872 8.529058 8.408914 9.491097 8.804336 7.367196 6.106769 5.150109 6.302502 8.210400 7.660922 8.336557 7.869933 6.645359 8.836694 8.549208 7.664084 8.512135 0.000000 9.331900 9.133672 8.865689 9.502806 10.387820 9.224165 5.878961 5.094532 4.264511 5.637986 6.926531 5.901961 8.451535 8.086467 7.052910 8.994511 8.999806 7.627506 8.841359 3.076074 0.000000 4.414045 4.302941 4.188290 4.865782 5.484403 4.361439 5.544321 4.749996 3.555156 5.594150 6.116706 6.388072 5.989570 4.840674 3.755195 5.290802 6.536942 5.775094 4.443225 4.721326 4.927413 0.000000 10.910097 10.503888 10.524722 10.455342 11.856055 11.144583 7.830922 6.609413 6.060544 6.449796 8.684127 7.787946 9.196747 9.145810 8.063577 10.275219 9.347198 8.323344 10.325433 2.616675 3.627575 6.913979 0.000000 10.188575 9.940144 10.100378 9.905087 11.093323 10.451301 8.307625 7.047793 6.276356 7.046695 9.169983 8.421509 9.423548 9.151941 7.972950 10.201555 9.564252 8.657625 10.018621 1.653974 3.651585 6.349677 1.427397 0.000000 8.120036 7.660477 7.745124 7.597235 9.055176 8.421808 6.369746 4.982317 4.152486 5.006464 7.105308 6.715470 6.948511 6.621928 5.441708 7.677781 7.105862 6.253762 7.570865 1.536884 3.478042 4.367556 2.860066 2.539153 0.000000 8.775664 8.342868 7.973501 8.641593 9.844953 8.719910 4.513325 3.584376 2.853257 4.064030 5.515995 4.587867 6.976244 6.749993 5.790760 7.732211 7.529914 6.106117 7.800438 3.328541 1.576238 4.431638 3.783246 4.073836 2.981058 0.000000 3.081920 3.117855 3.395957 3.648803 4.102992 3.263095 6.637137 5.826060 4.735592 6.548423 7.035331 7.572268 6.152435 4.811683 3.791195 5.041235 6.550851 6.181068 3.833359 5.559666 6.308031 1.508568 7.899289 7.200127 5.183712 5.823038 0.000000 8.182551 8.177822 8.552474 8.186344 9.011026 8.493467 8.480935 7.222190 6.163262 7.476641 9.277923 8.890578 9.034746 8.382464 7.113401 9.236362 9.181783 8.501980 8.665611 1.500807 4.252766 4.846843 3.821463 2.520826 2.623286 4.655048 5.351884 0.000000 10.816451 10.583325 10.323160 10.889380 11.864595 10.736329 6.766671 6.018095 5.404269 6.357844 7.817028 6.572475 9.495679 9.300587 8.297936 10.281287 9.991150 8.585984 10.246129 3.674230 1.522039 6.419563 3.160274 3.544057 4.190919 2.566359 7.769410 4.918386 0.000000 5.574549 5.206026 5.138530 5.473376 6.604780 5.703253 5.197647 4.082965 2.883114 4.697331 5.848422 5.916438 5.680417 4.831170 3.611681 5.604236 6.115154 5.255613 5.137896 3.487807 4.042294 1.533799 5.512138 5.055029 2.884099 3.357387 2.577936 3.899043 5.425354 0.000000 8.683046 8.594920 8.581288 8.856981 9.674559 8.718521 6.882328 5.854225 4.839293 6.306330 7.843230 7.102329 8.634655 8.109840 6.932951 9.003557 9.038109 7.920610 8.637889 1.613353 1.734533 4.485540 3.203549 2.571703 2.597886 2.579550 5.616082 2.547632 2.611493 3.518770 0.000000 9.052401 9.035400 8.698873 9.584336 10.111274 8.783249 6.059813 5.557257 4.640342 6.362746 7.124885 6.145589 8.925042 8.386058 7.397977 9.132785 9.592270 8.189790 8.807834 4.110273 1.513918 4.762142 5.078670 4.903437 4.632674 2.587522 6.178216 4.961536 2.597133 4.341334 2.546039 0.000000 5.097648 5.281717 5.023955 6.048840 6.152543 4.750689 5.788509 5.275308 4.079273 6.303070 6.485819 6.529102 7.080963 5.961591 5.002867 6.302195 7.756302 6.807750 5.413574 5.150588 4.655636 1.503868 7.299360 6.721826 5.132746 4.502893 2.611230 5.296215 6.170093 2.602546 4.449529 4.039076 0.000000 10.706640 10.287160 10.179353 10.339929 11.701121 10.847386 6.989902 5.872706 5.355829 5.812819 7.896362 6.883431 8.799179 8.760903 7.721461 9.876377 9.065721 7.880255 9.973804 2.758209 2.768392 6.524227 1.090846 2.096148 2.885123 2.884757 7.661657 4.163017 2.246683 5.169957 2.834052 4.262110 6.782665 0.000000 10.873520 10.338905 10.377844 10.179054 11.792486 11.186728 7.732443 6.423515 5.994383 6.073564 8.487425 7.714644 8.680724 8.747910 7.713122 9.922752 8.727376 7.813392 10.092345 3.039354 4.352482 7.066106 1.097491 2.087478 2.772061 4.133965 7.954929 4.195676 4.038038 5.578032 3.929125 5.839412 7.651420 1.797509 0.000000 7.415211 6.789383 6.552069 6.896954 8.436293 7.558794 4.377713 3.016664 2.131755 3.282905 5.120804 4.819110 5.429943 5.131902 4.056793 6.192507 5.828700 4.667384 6.280521 3.149808 3.295287 3.461278 4.198907 4.263107 2.022180 2.055667 4.562341 4.235379 4.351483 2.052171 3.275759 4.175060 4.213314 3.714982 4.111903 0.000000 9.559948 8.762720 8.413003 8.752857 10.562745 9.714660 4.462084 3.201355 3.182992 2.766878 5.157523 4.429338 5.944731 6.230305 5.444970 7.424621 6.247361 4.935926 7.954421 4.244981 3.921092 5.731080 3.742507 4.546916 3.107840 2.582980 6.830886 5.631917 4.241176 4.362305 4.427628 5.156003 6.349853 3.152160 3.387209 2.311177 0.000000 9.461666 8.572173 8.097386 8.590820 10.465883 9.575454 3.652586 2.452150 2.772578 1.862654 4.269389 3.602772 5.271904 5.691048 5.062956 6.874858 5.654719 4.217124 7.566565 5.063541 4.468086 5.800496 4.715981 5.496093 3.862909 2.981413 6.895914 6.407377 4.893671 4.565561 5.134530 5.528940 6.426219 4.074157 4.353232 2.613341 0.979812 0.000000 9.588531 8.918423 8.539179 9.028515 10.626361 9.655004 4.418008 3.304768 3.091437 3.220745 5.273223 4.323314 6.511597 6.647565 5.807745 7.779801 6.927953 5.517234 8.174246 3.916734 3.011058 5.502942 3.479352 4.246279 3.074332 1.722293 6.743139 5.366625 3.330947 4.204499 3.770291 4.239645 5.901835 2.663301 3.427732 2.241050 0.997493 1.580124 0.000000 4.597688 4.018998 3.337356 4.656469 5.668512 4.416027 4.087396 3.582094 2.690536 4.538864 4.449503 5.083071 4.503212 3.375691 2.611169 3.760976 5.262909 4.359262 3.301120 6.023399 5.683780 1.962140 7.780325 7.533079 5.285831 4.752682 2.672689 6.466630 7.124614 2.600793 5.739673 5.543981 2.659414 7.240695 7.789446 3.715375 5.607099 5.340090 5.508658 0.000000 4.378104 3.507303 2.872372 3.952330 5.392013 4.397948 4.277315 3.619582 2.903020 4.355038 4.454435 5.317201 3.703054 2.474937 1.644020 2.945946 4.373293 3.690241 2.612853 6.231717 6.256673 2.441750 7.934169 7.712195 5.309982 5.192767 2.735352 6.644300 7.646250 2.810467 6.195403 6.306304 3.488413 7.481366 7.807126 3.802578 5.604215 5.298891 5.683579 1.009696 0.000000 5.580089 4.939763 4.232063 5.474266 6.649413 5.409660 3.227272 2.661052 1.734477 3.698148 3.733714 4.171348 4.358222 3.529665 2.775843 4.142676 5.171130 3.985033 4.047789 5.683731 5.043584 2.391180 7.181416 7.088794 4.873500 3.970090 3.426754 6.347022 6.419831 2.519357 5.323654 5.012036 2.939616 6.560047 7.190298 3.084334 4.778892 4.460417 4.648169 0.996016 1.558589 0.000000 7.151887 6.154883 5.959711 5.948396 8.057110 7.504199 4.566512 3.108473 2.805653 2.792675 4.871608 5.169088 3.776923 3.755584 2.830374 4.963075 3.892352 3.106193 5.418192 4.717232 5.464011 4.307097 5.530240 5.684444 3.240058 4.116096 4.872341 5.539282 6.382916 3.123971 5.307216 6.337740 5.499304 5.289515 5.023377 2.190168 2.983021 2.895456 3.576342 3.997826 3.520078 3.561561 0.000000 6.296467 5.232495 4.994660 5.056926 7.193267 6.646104 4.445394 3.124333 2.750866 3.049615 4.635659 5.220649 3.144918 2.853491 1.849832 4.022587 3.343689 2.682271 4.430340 5.243452 5.909400 3.847245 6.362175 6.388919 3.867151 4.585783 4.249122 5.908350 6.982065 2.959387 5.733117 6.586047 5.125884 6.089592 5.924698 2.646173 3.821462 3.610290 4.307238 3.310981 2.676932 3.044191 0.990158 0.000000 7.763529 6.706916 6.336736 6.564029 8.688524 8.031830 3.867987 2.432649 2.518089 1.863102 4.128731 4.381031 3.470079 3.763214 3.083944 5.007087 3.702876 2.587470 5.714610 5.271260 5.550089 4.841548 5.752126 6.116235 3.805274 4.064739 5.548423 6.256516 6.378862 3.723982 5.688430 6.429174 5.893272 5.381801 5.236913 2.455149 2.613087 2.236331 3.285133 4.216094 3.795608 3.610651 0.986093 1.534436 0.000000 11.929716 11.556855 11.583367 11.509022 12.871139 12.153434 8.682646 7.523233 7.026843 7.335352 9.554926 8.547446 10.199998 10.193648 9.124669 11.330663 10.341186 9.301370 11.391906 3.489531 4.248393 7.909745 1.070043 2.013226 3.915209 4.608961 8.907660 4.532460 3.429608 6.541666 3.927746 5.641014 8.206998 1.741231 1.769538 5.236175 4.583856 5.538940 4.288216 8.802209 8.985297 8.184898 6.561732 7.412801 6.738667 0.000000 8.149675 7.410529 6.384296 7.967337 9.172928 7.799510 1.069960 2.200733 2.580280 3.300424 1.761306 1.753575 4.946456 4.869335 4.757261 5.423513 5.966756 4.331904 6.005790 7.494183 5.803618 5.213981 8.192320 8.545081 6.654499 4.613518 6.344246 8.523979 6.807653 5.129454 6.834450 5.715096 5.226960 7.314493 8.215067 4.654643 5.107808 4.412880 4.898922 3.737178 4.138848 2.951196 5.125568 4.895165 4.571806 9.045227 0.000000 7.596260 6.183065 5.353915 6.073188 8.275570 7.757118 4.512258 4.349220 4.969335 4.155093 3.706892 5.295022 1.070552 2.226151 3.286035 2.677817 1.748037 1.755850 4.379256 9.290156 9.180808 6.785510 10.069893 10.361193 7.913619 7.686886 6.970733 10.032418 10.203715 6.579958 9.495898 9.586066 7.764192 9.612879 9.564325 6.298216 6.664216 5.898266 7.206111 5.131150 4.415393 4.973223 4.758746 4.164777 4.333967 11.053287 5.051988 0.000000 1.070029 2.133252 3.085904 2.758022 1.762030 1.757043 8.617018 7.954947 6.999171 8.632943 8.808703 9.639296 7.306115 5.812348 5.156568 5.549207 7.567084 7.669482 3.894001 7.793372 8.759324 3.943946 10.217131 9.404431 7.466298 8.320319 2.498363 7.288584 10.220541 5.049507 7.961516 8.514642 4.660039 10.074918 10.219683 6.981202 9.196527 9.205180 9.190457 4.574891 4.421530 5.514726 6.883660 6.117364 7.583073 11.213408 8.269732 8.004429 0.000000 0.1799679 0.0809259 0.0694789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 494 494 494 494 494 MxSgAt= 49 MxSgA2= 49. 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. NBasis= 504 RedAO= T EigKep= 3.86D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 496 496 496 496 496 MxSgAt= 49 MxSgA2= 49. 1 -9.63805586e+02 -4.34877174e+02 -8.94762214e+02 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 6 6 8 8 1 1 6 6 8 8 1 1 6 6 8 8 1 1 1 15 15 15 6 8 8 8 8 8 8 8 8 8 8 1 1 12 8 1 1 8 1 1 8 1 1 1 1 1 1 -0.000000000 -0.000000000 -0.000000000 -0.000861900 0.006878492 -0.007759013 -0.009818149 0.000877125 0.007131075 -0.001120137 -0.004318857 0.002196480 -0.000504862 -0.000171135 0.001090400 -0.001211541 0.001357356 0.000825718 -0.000000000 -0.000000000 -0.000000000 -0.005590932 -0.000856636 -0.007264506 0.006785483 -0.000713684 0.014533599 0.003579640 0.002351104 0.002922493 0.000538625 -0.000302459 0.001358206 -0.000547150 0.000276217 0.000420906 -0.000000000 -0.000000000 -0.000000000 0.018648754 0.064721878 0.109732934 -0.030171839 -0.046187451 -0.051587877 0.016887827 -0.037829368 -0.029070998 -0.001602691 -0.000558391 -0.000511112 0.000547102 0.000173113 0.000151141 0.002864968 0.005942602 0.001604225 -0.025761208 -0.013651301 0.001766566 -0.123202311 0.032805864 0.023195716 -0.050954079 -0.117190862 -0.125647855 -0.000000000 -0.000000000 -0.000000000 0.006827554 -0.002083334 -0.002616510 0.008657806 0.003026348 0.002235655 0.015962721 -0.050263508 -0.025235851 0.020551949 0.023864155 0.062086476 0.004337797 0.005875584 -0.002286556 0.027380910 -0.030374838 -0.016525600 -0.029926222 0.064969719 0.058420789 0.031464782 0.018635362 -0.011582547 0.058926375 -0.027276907 -0.018310944 0.019652552 0.077600552 0.033467160 -0.002935350 -0.000773236 -0.002351015 0.001349596 0.000034753 -0.000184603 -0.000000000 -0.000000000 -0.000000000 0.001529516 0.000028842 0.001097580 -0.000698637 -0.000847007 -0.001711544 -0.001243974 0.000806834 0.000986438 0.014271123 0.001364866 0.015348276 0.001003920 0.017270648 -0.007515909 0.019084585 -0.018223403 -0.016756071 -0.004496040 0.007128416 0.014297653 0.013202605 -0.008082063 -0.021423669 0.001432029 -0.002718265 -0.000172458 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 0.125647855 0.027429263 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) Closed 1 1 1 -2932.53124950531 -2932.53124950664 -0.000000001322 -2932.53124950672 -0.000000000080 -2932.53124950676 -0.000000000047 -2932.53124951 4 2.912968991148e+03 -1.601839035906e+04 5.694375882020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413066 LenY= 8589158546 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 /opt/share/sw/Gaussian16/g16/l716.exe) PT161754.500S Wed Oct 16 19:47:11 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C O O H H C C O O H H C C O O H H H P P P C O O O O O O O O O O H H Mg O H H O H H O H H H H H H -0.536910 0.585660 -0.595099 -0.531098 0.152430 0.157482 -0.519558 0.573025 -0.500401 -0.648368 0.145736 0.146306 -0.538974 0.619664 -0.544964 -0.516017 0.200452 0.186603 0.438156 1.191693 1.067883 1.058511 -0.234716 -0.567071 -0.694023 -0.731492 -0.807069 -0.678795 -0.761577 -0.682834 -0.672510 -0.761041 -0.816211 0.180760 0.135002 0.492711 -0.820556 0.437821 0.443897 -0.738152 0.498870 0.396582 -0.854710 0.493128 0.447064 0.114685 0.170050 0.199699 0.218275 -4.00000 -19.06776 -19.03906 -19.02943 -19.02818 -19.02598 -19.02543 -19.02271 -19.01251 -19.01215 -19.00280 -18.96938 -18.96599 -18.95582 -18.95410 -18.95282 -18.95107 -18.92651 -18.92434 -10.21533 -10.20517 -10.19420 -10.10341 -10.09329 -10.09003 -10.08745 -6.51707 -6.49821 -6.48250 -4.68191 -4.68075 -4.67882 -4.66493 -4.65997 -4.65915 -4.64850 -4.64529 -4.64392 -2.92353 -1.66905 -1.66811 -1.66796 -0.98243 -0.96142 -0.94393 -0.92941 -0.92020 -0.89634 -0.89525 -0.88808 -0.87028 -0.86721 -0.85384 -0.84945 -0.83166 -0.80363 -0.78772 -0.78506 -0.77639 -0.76344 -0.74864 -0.64544 -0.64303 -0.63094 -0.56973 -0.49976 -0.45264 -0.44744 -0.43676 -0.42836 -0.41206 -0.40298 -0.39740 -0.38845 -0.38106 -0.36479 -0.36280 -0.36014 -0.35698 -0.35481 -0.34619 -0.34387 -0.34200 -0.33307 -0.33109 -0.32740 -0.32402 -0.31069 -0.30647 -0.30550 -0.30182 -0.28665 -0.28475 -0.28070 -0.27816 -0.26949 -0.26677 -0.26565 -0.26222 -0.25628 -0.24986 -0.24446 -0.23925 -0.23310 -0.22745 -0.21693 -0.20452 -0.20278 -0.19195 -0.19050 -0.18304 -0.18097 -0.17647 -0.17342 -0.17142 -0.16946 -0.16769 -0.16586 -0.16294 -0.16064 -0.15924 -0.15292 -0.15151 -0.14836 -0.14316 -0.14305 -0.13576 -0.13279 -0.12591 -0.12045 -0.10173 -0.09730 -0.08087 0.11626 0.12070 0.13519 0.15376 0.17885 0.18296 0.19422 0.21410 0.22331 0.23128 0.23476 0.23804 0.24918 0.25279 0.25817 0.26226 0.26308 0.26633 0.27327 0.27404 0.27795 0.28521 0.29449 0.29737 0.30996 0.31568 0.31990 0.32237 0.32435 0.32596 0.33396 0.33555 0.33899 0.34615 0.35067 0.35690 0.36412 0.36822 0.37109 0.37544 0.38123 0.39985 0.40888 0.40919 0.42765 0.43164 0.44697 0.45547 0.46598 0.46763 0.47628 0.48858 0.50208 0.51657 0.52180 0.52674 0.53290 0.53434 0.54650 0.56387 0.57758 0.58974 0.60158 0.60983 0.62303 0.63193 0.64373 0.65695 0.66463 0.66696 0.66949 0.67993 0.68914 0.69516 0.70239 0.70834 0.71456 0.72128 0.72277 0.72602 0.73014 0.74088 0.75556 0.76139 0.77489 0.77974 0.78413 0.79750 0.79993 0.80711 0.82129 0.83806 0.84481 0.85698 0.86012 0.86696 0.88797 0.89529 0.90622 0.91484 0.91839 0.92611 0.92838 0.93620 0.94671 0.95465 0.96091 0.96652 0.97313 0.97729 0.97964 0.98500 0.99266 0.99815 0.99940 1.00651 1.01476 1.02346 1.02814 1.03637 1.04243 1.04753 1.06021 1.06327 1.06691 1.07585 1.08149 1.09065 1.10240 1.10312 1.10704 1.11277 1.11766 1.13300 1.13604 1.14068 1.15044 1.15524 1.16084 1.16509 1.16723 1.17764 1.18399 1.18799 1.20071 1.20271 1.21129 1.21537 1.22126 1.22707 1.23170 1.23646 1.24477 1.25190 1.25849 1.26461 1.27939 1.28326 1.28805 1.29605 1.30070 1.30730 1.31051 1.31938 1.32896 1.33483 1.33645 1.35123 1.35238 1.36258 1.37149 1.38431 1.38914 1.39391 1.40322 1.41659 1.42879 1.43714 1.44871 1.45615 1.46888 1.48428 1.49631 1.49692 1.50293 1.50995 1.51661 1.51869 1.53189 1.54019 1.55400 1.56889 1.57221 1.59771 1.60542 1.60724 1.61947 1.62818 1.65524 1.66630 1.67146 1.67347 1.69125 1.69512 1.69846 1.70646 1.72248 1.73977 1.74213 1.75565 1.76067 1.77680 1.81055 1.83609 1.84396 1.84898 1.85449 1.85930 1.86371 1.87560 1.87990 1.88994 1.89265 1.89803 1.90232 1.90442 1.91100 1.91792 1.92277 1.93051 1.93327 1.93556 1.94101 1.95003 1.95234 1.96010 1.96126 1.96829 1.97213 1.97636 1.97978 1.98436 1.98747 1.98847 1.99423 1.99664 1.99872 2.00253 2.00796 2.00834 2.01293 2.03157 2.03394 2.04214 2.05729 2.06348 2.07199 2.07361 2.08487 2.09473 2.09835 2.10364 2.11385 2.12699 2.14555 2.16605 2.17033 2.17928 2.19003 2.20534 2.21062 2.22075 2.23703 2.24803 2.24910 2.26400 2.27353 2.27447 2.28178 2.30798 2.31386 2.31988 2.32627 2.33088 2.35328 2.35529 2.35755 2.37652 2.38224 2.39427 2.41675 2.41826 2.44294 2.48151 2.48488 2.49097 2.50316 2.50937 2.51510 2.51687 2.52762 2.53783 2.55719 2.58049 2.59955 2.60489 2.62092 2.63610 2.65146 2.66653 2.75932 2.76626 2.77642 2.78374 2.81093 2.82049 2.82771 2.84678 2.88619 2.89278 2.89584 2.90339 2.92199 2.95571 2.96888 2.99239 2.99409 3.00883 3.02010 3.02319 3.02747 3.05090 3.06093 3.08170 3.11720 3.17218 3.20947 3.21291 3.65104 3.67489 3.69423 3.92118 3.94335 3.97596 3.99075 3.99901 4.03353 4.05242 4.09641 4.11785 4.13715 4.16185 4.16953 4.21086 4.22290 4.22916 4.27772 4.29554 4.32351 4.39002 4.39352 4.42326 4.44868 4.55208 4.56628 4.58969 4.62030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C O O H H C C O O H H C C O O H H H P P P C O O O O O O O O O O H H Mg O H H O H H O H H H H H H -0.515589 0.591632 -0.618940 -0.536666 0.135912 0.154504 -0.525657 0.630605 -0.572539 -0.622426 0.154453 0.162374 -0.545324 0.591386 -0.617721 -0.612415 0.153810 0.176067 0.431730 1.232194 1.141362 1.077958 -0.227547 -0.569350 -0.715507 -0.768144 -0.684003 -0.677131 -0.749445 -0.675104 -0.690048 -0.721640 -0.688478 0.199325 0.125113 0.522799 -0.844530 0.431133 0.460768 -0.830561 0.477479 0.471636 -0.855941 0.472403 0.443860 0.108513 0.170483 0.138543 0.208667 -4.00000 -9.66588836e+02 -4.34697734e+02 -9.02298884e+02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2456.8237 -1104.8914 -2293.4149 3537.8693 -314433.7142 -63884.5572 -274106.4225 -141281.3008 -293256.9832 -131971.3221 -96958.8162 153590.3408 -56631.5245 -141281.3008 -293256.9832 -131971.3221 -40277209.2096 -3713605.2015 -32802689.4295 -8168615.4231 -18080970.6087 -37530911.3959 -35048527.7725 -15783023.7483 -7635513.8453 -16874348.5289 -5163772878.6579 -217008625.1103 -3930622065.9596 -2315973165.7683 -4807373296.2655 -474832185.3051 -444153622.7767 -4194178552.9118 -1889991615.9457 -1045373616.7758 -4485366768.8586 -913767027.5203 -2159479781.3347 -976276444.2285 -2018003801.1255 0 -2932.5312495 2.84E-9 2.587E-7 -72086.5034438,114190.6539292,-42104.1504854,-105039.1843803,-218029.3794327,-98117.4434223 C01 [X(C7H19Mg1O19P3)] 3.9414932 1.0643613 7.6077908 -0.000000000 -0.000000000 -0.000000000 -0.000000086 -0.000001077 0.000000764 0.000000149 0.000000598 -0.000000426 0.000000150 0.000000251 -0.000000185 0.000000087 -0.000000260 0.000000238 0.000000024 -0.000000507 0.000000036 -0.000000000 -0.000000000 -0.000000000 0.000000518 -0.000000330 0.000000391 -0.000000264 -0.000000038 -0.000000480 -0.000000450 0.000000148 -0.000000011 0.000000044 -0.000000272 -0.000000249 -0.000000020 -0.000000375 -0.000000168 -0.000000000 -0.000000000 -0.000000000 -0.000000241 -0.000000492 -0.000000676 0.000000232 0.000000273 0.000000147 -0.000000149 0.000000122 0.000000439 0.000000098 -0.000000133 -0.000000075 0.000000102 -0.000000184 -0.000000097 -0.000000233 0.000000066 -0.000000016 0.000000080 -0.000000048 0.000000059 0.000000236 0.000000072 0.000000423 0.000000506 0.000000152 0.000000308 -0.000000000 -0.000000000 -0.000000000 0.000000047 0.000000222 -0.000000289 -0.000000044 -0.000000087 0.000000199 0.000000040 0.000000259 -0.000000138 -0.000000102 -0.000000280 -0.000000158 -0.000000120 0.000000131 -0.000000118 -0.000000022 -0.000000073 -0.000000038 -0.000000277 0.000000031 -0.000000425 -0.000000240 0.000000033 0.000000088 -0.000000009 0.000000105 -0.000000001 -0.000000023 0.000000063 -0.000000204 -0.000000047 0.000000075 -0.000000003 -0.000000009 0.000000033 -0.000000063 -0.000000000 -0.000000000 -0.000000000 0.000000016 0.000000156 -0.000000144 -0.000000061 -0.000000026 0.000000001 -0.000000074 -0.000000007 -0.000000049 0.000000525 0.000000083 -0.000000177 0.000000387 0.000000687 0.000000131 -0.000000656 -0.000000597 0.000000465 -0.000000581 -0.000000353 -0.000000365 0.000000256 -0.000000153 -0.000000447 0.000000101 0.000000066 0.000000027 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;23,26,29,32,25,28,24,31,21,20;36;27,30,33,22;37;40;43/E:;2*(3,4);(2,3,4)(5,6);;(1,2,3);;;/CRV:2.3,4.1;2.3,3.1,4.1;2.3,3-1,4.1;2-1,3.1,4.1,5-1,6.1,9.4,10.4;;1.1,2-1,3.1;;;/rA:49nCC3OO1HHCC3OO1HHCC3O1O1HHHP4P4PCOOOO1O1O1OOO1O1HHMg6O3HHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;s3;;;;;s20s23;s20;s21;s22;s20;s21;s22;s20s21;s21;s22;s23;s23;s9s25s26s30;s36;s37;s37;;s40;s40;s36;s43;s43;s23;s7;s13;s1;/rC:124.8994,62.3596,122.2762;126.2335,62.123,122.965;126.2045,61.1058,123.8295;127.2113,62.8313,122.7774;124.5754,63.3866,122.4842;124.1391,61.6592,122.6272;129.0308,55.0664,123.7952;129.5972,55.9067,122.6836;128.7925,56.3816,121.83;130.8563,56.0503,122.6551;129.3757,55.4574,124.7608;129.4606,54.0599,123.7099;130.5808,59.0693,124.7296;129.2471,59.6484,124.2418;129.0266,59.5312,122.9917;128.4798,60.2262,125.0555;131.3625,59.8209,124.5498;130.8423,58.1939,124.1288;127.1205,60.9029,124.2077;128.9845,57.2369,116.7551;127.9587,54.6327,118.0311;126.4065,58.6311,120.4566;130.9518,55.596,116.222;130.0123,56.521,115.6749;129.8451,57.5545,117.9882;128.795,55.0858,119.288;126.1582,60.1138,120.582;128.3191,58.3579,116.0115;128.704,53.6002,117.1973;127.7646,58.2279,119.8687;127.9047,56.0837,117.0822;126.499,54.3692,118.3339;125.2525,57.6838,120.2766;130.4938,54.9375,116.9613;131.8106,56.1227,116.6574;129.3843,56.9678,119.8678;131.239,55.5914,119.9535;131.2541,55.4805,120.9269;130.4835,55.0302,119.6229;126.8788,58.2099,122.3139;127.5629,58.8991,122.5904;127.4367,57.39,122.2219;130.6634,58.3132,121.03;130.0633,58.8138,121.6381;130.9906,57.5914,121.6168;131.2841,54.9829,115.4104;127.9657,54.9692,123.8249;130.6312,58.7978,125.7639;125.0137,62.2413,121.2189;/R:/0/N:7,23,8,36,10,37,43,27,33,29,32,28,24,9,30,26,25,31,22,21,20;1,2,3,4;13,14,15,16;40/E:(6,7)(8,9)(10,11);;(3,4);/CRV:3.3,4.6,5.1,6.3,7.3,8.1,9.1,10.1,11.1,12.1,20.4,21.4;2.3,4.1;2.3,3.1,4.1; Gaussian 16 GINC-CYRO FEDERICA Molecule Name ES64L-G16RevC.02 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;23,26,29,32,25,28,24,31,21,20;36;27,30,33,22;37;40;43/E:;2*(3,4);(2,3,4)(5,6);;(1,2,3);;;/CRV:2.3,4.1;2.3,3.1,4.1;2.3,3-1,4.1;2-1,3.1,4.1,5-1,6.1,9.4,10.4;;1.1,2-1,3.1;;;/rA:49nCC3OO1HHCC3OO1HHCC3O1O1HHHP4P4PCOOOO1O1O1OOO1O1HHMg6O3HHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;s3;;;;;s20s23;s20;s21;s22;s20;s21;s22;s20s21;s21;s22;s23;s23;s9s25s26s30;s36;s37;s37;;s40;s40;s36;s43;s43;s23;s7;s13;s1;/rC:124.8994,62.3596,122.2762;126.2335,62.123,122.965;126.2045,61.1058,123.8295;127.2113,62.8313,122.7774;124.5754,63.3866,122.4842;124.1391,61.6592,122.6272;129.0308,55.0664,123.7952;129.5972,55.9067,122.6836;128.7925,56.3816,121.83;130.8563,56.0503,122.6551;129.3757,55.4574,124.7608;129.4606,54.0599,123.7099;130.5808,59.0693,124.7296;129.2471,59.6484,124.2418;129.0266,59.5312,122.9917;128.4798,60.2262,125.0555;131.3625,59.8209,124.5498;130.8423,58.1939,124.1288;127.1205,60.9029,124.2077;128.9845,57.2369,116.7551;127.9587,54.6327,118.0311;126.4065,58.6311,120.4566;130.9518,55.596,116.222;130.0123,56.521,115.6749;129.8451,57.5545,117.9882;128.795,55.0858,119.288;126.1582,60.1138,120.582;128.3191,58.3579,116.0115;128.704,53.6002,117.1973;127.7646,58.2279,119.8687;127.9047,56.0837,117.0822;126.499,54.3692,118.3339;125.2525,57.6838,120.2766;130.4938,54.9375,116.9613;131.8106,56.1227,116.6574;129.3843,56.9678,119.8678;131.239,55.5914,119.9535;131.2541,55.4805,120.9269;130.4835,55.0302,119.6229;126.8788,58.2099,122.3139;127.5629,58.8991,122.5904;127.4367,57.39,122.2219;130.6634,58.3132,121.03;130.0633,58.8138,121.6381;130.9906,57.5914,121.6168;131.2841,54.9829,115.4104;127.9657,54.9693,123.8249;130.6312,58.7978,125.7639;125.0137,62.2413,121.2189;/R:/0/N:7,23,8,36,10,37,43,27,33,29,32,28,24,9,30,26,25,31,22,21,20;1,2,3,4;13,14,15,16;40/E:(6,7)(8,9)(10,11);;(3,4);/CRV:3.3,4.6,5.1,6.3,7.3,8.1,9.1,10.1,11.1,12.1,20.4,21.4;2.3,4.1;2.3,3.1,4.1; Molecule Name Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 12 12 16 16 1 1 12 12 16 16 1 1 12 12 16 16 1 1 1 31 31 31 12 16 16 16 16 16 16 16 16 16 16 1 1 24 16 1 1 16 1 1 16 1 1 1 1 1 1 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 30.9737634 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 23.9850450 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 12.9400000 12.9400000 12.9400000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 10.8000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "cluster_model_staffetta_prot_ener_opt_freq_prod.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 6 7 7 7 8 8 9 10 10 13 13 13 14 14 15 15 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 26 30 36 36 37 37 40 43 43 2 5 6 3 4 19 42 8 11 12 9 10 36 38 45 14 17 18 15 16 41 44 19 24 25 28 31 26 29 31 32 27 30 33 40 24 34 35 36 36 37 43 38 39 42 44 45 1.5199 1.0968 1.0917 1.3353 1.2219 1.0116 5.4097 1.5041 1.0974 1.0978 1.2656 1.2676 2.1318 1.8627 1.8631 1.5336 1.0992 1.0934 1.2749 1.2588 1.644 1.8498 1.739 1.654 1.5369 1.5008 1.6134 1.5762 1.522 1.7345 1.5139 1.5086 1.5338 1.5039 1.9621 1.4274 1.0908 1.0975 2.0557 2.0522 2.3112 2.1902 0.9798 0.9975 0.996 0.9902 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 5 5 6 1 1 3 2 1 8 8 8 11 11 12 7 7 9 8 8 8 38 14 14 14 17 17 18 13 13 15 14 14 41 14 24 24 24 25 25 28 26 26 26 29 29 31 27 27 27 30 30 33 24 24 24 34 34 35 20 21 22 20 9 9 9 9 26 26 30 37 36 36 38 10 22 6 36 36 44 10 1 1 1 1 1 1 2 2 2 3 6 7 7 7 7 7 7 8 8 8 9 10 10 10 13 13 13 13 13 13 14 14 14 15 15 15 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 26 30 31 36 36 36 36 36 36 36 36 37 37 37 38 40 42 43 43 43 45 5 6 49 6 49 49 3 4 4 19 42 11 12 47 12 47 47 9 10 10 36 38 45 45 17 18 48 18 48 48 15 16 16 41 44 44 19 25 28 31 28 31 31 29 31 32 31 32 32 30 33 40 33 40 40 34 35 46 35 46 46 23 36 36 21 26 30 37 43 30 37 43 43 38 39 39 37 42 40 44 45 45 43 108.6066 111.4513 109.6844 109.5129 108.8095 108.7369 113.1347 122.8614 123.9447 112.0332 93.3063 109.4441 107.9025 116.4986 105.7796 108.7074 107.9767 117.9424 116.9994 125.0233 123.1928 101.443 100.2431 73.7735 107.9515 109.6037 116.3556 106.7061 107.3341 108.4601 115.317 119.8599 124.7863 115.3876 131.0138 99.8575 109.8774 105.3951 105.977 103.8231 119.437 111.0856 109.7335 111.8408 102.258 113.7061 106.4442 117.6204 103.0038 115.8458 120.1815 99.8967 117.9057 95.3536 99.3703 111.997 110.8592 106.5593 110.4508 107.3701 109.4422 116.0542 129.8049 149.3629 133.4734 85.884 87.0949 91.4277 80.9455 109.6332 72.2583 94.792 82.9647 96.6946 73.4391 106.0908 152.1089 102.9465 3.582 106.4056 93.4315 101.8709 155.9537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 A86 A87 A88 A89 A90 A91 3 26 30 15 3 26 30 15 19 36 36 44 19 36 36 44 16 43 37 43 16 43 37 43 9 9 9 7 9 9 9 7 -1 -1 -1 -1 -2 -2 -2 -2 175.775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.8295 178.5226 171.6152 194.6645 154.741 182.0321 185.2838 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 5 5 6 6 49 49 2 5 49 1 4 2 1 11 11 12 12 47 47 7 10 7 7 9 9 8 8 8 8 8 45 8 38 17 17 18 18 48 48 13 13 16 16 13 15 14 14 41 41 25 28 31 24 25 28 29 31 32 26 29 32 27 33 40 27 30 33 34 35 46 21 21 21 22 22 22 9 9 26 26 43 43 9 9 30 30 37 37 36 39 22 36 44 1 1 1 1 1 1 1 1 1 2 2 3 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 26 26 26 30 30 30 36 36 36 36 36 36 36 36 36 36 36 36 37 37 40 43 43 2 2 2 2 2 2 6 6 6 3 3 16 42 8 8 8 8 8 8 9 9 10 10 10 10 36 36 36 36 38 38 45 45 14 14 14 14 14 14 15 15 15 15 16 16 43 43 43 43 24 24 24 31 31 31 26 26 26 31 31 31 30 30 30 40 40 40 24 24 24 36 36 36 36 36 36 37 37 37 37 37 37 43 43 43 43 43 43 38 38 42 45 45 3 4 3 4 3 4 42 42 42 19 19 14 40 9 10 9 10 9 10 36 36 38 45 38 45 26 30 37 43 37 37 43 43 15 16 15 16 15 16 41 44 41 44 19 19 36 45 36 45 23 23 23 21 21 21 36 36 36 20 20 20 36 36 36 42 42 42 20 20 20 9 30 37 9 26 43 38 39 38 39 38 39 44 45 44 45 44 45 10 10 6 10 10 121.7594 -55.5411 1.0318 -176.2687 -119.4403 63.2592 -46.0393 -166.2345 74.9877 174.2068 -8.5266 -70.0608 35.5412 -127.1991 54.8427 118.1494 -59.8088 -3.4152 178.6266 -157.2735 20.5049 125.3381 -159.3255 -52.4593 22.8772 94.6919 -155.3732 22.5947 -60.0491 70.1854 -27.2871 -9.3727 89.6822 82.898 -94.9995 -32.9609 149.1417 -156.4359 25.6667 129.8491 -1.7472 -52.3712 176.0326 174.9601 -2.7256 131.3283 36.0415 -3.0583 -98.3451 40.4866 168.0093 -76.3876 74.4765 -38.3463 -172.6058 123.8335 10.3074 -99.9897 39.789 -77.6674 157.981 141.3863 -65.9079 37.6645 -155.0509 -37.6106 81.8542 43.251 -80.611 160.3822 136.2641 50.8308 -130.9129 -18.451 66.1317 -99.1057 -18.0121 86.8347 -103.2305 1.6163 62.6827 167.5295 -54.503 48.94 31.7781 135.2211 -147.0873 -43.6443 -24.6791 -99.322 -69.2502 -40.529 67.0325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00045 0.00118 0.00130 0.00171 0.00221 0.00353 0.00371 0.00394 0.00418 0.00652 0.00675 0.00770 0.00862 0.01102 0.01299 0.01343 0.01450 0.01635 0.01720 0.01924 0.02124 0.02257 0.02348 0.02469 0.02631 0.02815 0.03096 0.03504 0.03606 0.03756 0.03860 0.03982 0.04276 0.04329 0.04442 0.04783 0.05095 0.05210 0.05318 0.05466 0.05698 0.06380 0.06580 0.06886 0.07046 0.07290 0.07736 0.08268 0.08810 0.09366 0.10165 0.10569 0.11181 0.11638 0.11954 0.12642 0.12985 0.13573 0.13914 0.14236 0.14291 0.14635 0.15209 0.15811 0.16602 0.16996 0.17553 0.17664 0.18330 0.19071 0.19220 0.19560 0.20578 0.20592 0.21656 0.21742 0.22123 0.22349 0.23596 0.24252 0.25028 0.25847 0.27172 0.29332 0.32259 0.33227 0.33345 0.33370 0.33551 0.33972 0.34205 0.34740 0.35140 0.35283 0.35753 0.36538 0.37189 0.38099 0.39144 0.40365 0.41758 0.42143 0.44330 0.46386 0.47212 0.47914 0.50023 0.51067 0.54358 0.55285 0.57255 0.57980 0.58316 0.63188 0.76196 0.83312 0.83631 1.08844 7.12614 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 84.57 degrees. 1 2 0.00003124 0.00000004 0.00000003 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000167 0.000031 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.399360e-10 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 0.000000 1.519921 0.000000 2.384932 1.335279 0.000000 2.412203 1.221916 2.257918 0.000000 1.096807 2.139382 3.108946 2.709654 0.000000 1.091685 2.171534 2.453031 3.291636 1.787359 0.000000 8.518518 7.636031 6.668082 8.039876 9.528561 8.291981 0.000000 7.992153 7.073600 6.313035 7.324711 9.011454 7.930002 1.504101 0.000000 7.147763 6.387459 5.745745 6.707908 8.202468 7.081083 2.376582 1.265624 0.000000 8.685351 7.638354 6.969764 7.699584 9.659193 8.751081 2.366458 1.267568 2.247206 0.000000 8.593593 7.584739 6.544335 7.936803 9.544469 8.392601 1.097364 2.136684 3.127856 2.641537 0.000000 9.578348 8.716818 7.762855 9.103128 10.599742 9.340239 1.097802 2.117226 3.061175 2.649939 1.750593 0.000000 7.008790 5.598035 4.910183 5.414541 7.729498 7.254148 4.392982 3.892951 4.339231 3.673413 3.807746 5.233401 0.000000 5.487874 4.103163 3.398807 4.052162 6.236021 5.722060 4.608765 4.068268 4.085999 4.248997 4.224965 5.617837 1.533603 0.000000 5.054157 3.810380 3.338482 3.772455 5.910456 5.343023 4.536525 3.682089 3.365163 3.946972 4.455088 5.535347 2.376844 1.274875 0.000000 5.009441 3.607443 2.730145 3.685785 5.642971 5.176008 5.339993 5.052969 5.028140 5.371087 4.861203 6.387213 2.420539 1.258843 2.245262 0.000000 7.306553 5.841072 5.364268 5.425530 7.940103 7.697593 5.348924 4.681818 5.082384 4.250148 4.799166 6.124671 1.099237 2.144626 2.822815 2.954684 0.000000 7.490130 6.167072 5.484333 6.042798 8.303099 7.693816 3.629555 2.978212 3.573537 2.601385 3.168398 4.378865 1.093440 2.161664 2.525518 3.251219 1.759251 0.000000 3.284193 1.954432 1.011612 2.402667 3.951769 3.458124 6.155009 5.780935 5.375051 6.317871 5.919924 7.249231 3.950723 2.469318 2.644498 1.739019 4.391179 4.603966 0.000000 8.568083 8.366872 8.529058 8.408914 9.491097 8.804336 7.367196 6.106769 5.150109 6.302502 8.210400 7.660922 8.336557 7.869933 6.645359 8.836694 8.549208 7.664084 8.512135 0.000000 9.331900 9.133672 8.865689 9.502806 10.387820 9.224165 5.878961 5.094532 4.264511 5.637986 6.926531 5.901961 8.451535 8.086467 7.052910 8.994511 8.999806 7.627506 8.841359 3.076074 0.000000 4.414045 4.302941 4.188290 4.865782 5.484403 4.361439 5.544321 4.749996 3.555156 5.594150 6.116706 6.388072 5.989570 4.840674 3.755195 5.290802 6.536942 5.775094 4.443225 4.721326 4.927413 0.000000 10.910097 10.503888 10.524722 10.455342 11.856055 11.144583 7.830922 6.609413 6.060544 6.449796 8.684127 7.787946 9.196747 9.145810 8.063577 10.275219 9.347198 8.323344 10.325433 2.616675 3.627575 6.913979 0.000000 10.188575 9.940144 10.100378 9.905087 11.093323 10.451301 8.307625 7.047793 6.276356 7.046695 9.169983 8.421509 9.423548 9.151941 7.972950 10.201555 9.564252 8.657625 10.018621 1.653974 3.651585 6.349677 1.427397 0.000000 8.120036 7.660477 7.745124 7.597235 9.055176 8.421808 6.369746 4.982317 4.152486 5.006464 7.105308 6.715470 6.948511 6.621928 5.441708 7.677781 7.105862 6.253762 7.570865 1.536884 3.478042 4.367556 2.860066 2.539153 0.000000 8.775664 8.342868 7.973501 8.641593 9.844953 8.719910 4.513325 3.584376 2.853257 4.064030 5.515995 4.587867 6.976244 6.749993 5.790760 7.732211 7.529914 6.106117 7.800438 3.328541 1.576238 4.431638 3.783246 4.073836 2.981058 0.000000 3.081920 3.117855 3.395957 3.648803 4.102992 3.263095 6.637137 5.826060 4.735592 6.548423 7.035331 7.572268 6.152435 4.811683 3.791195 5.041235 6.550851 6.181068 3.833359 5.559666 6.308031 1.508568 7.899289 7.200127 5.183712 5.823038 0.000000 8.182551 8.177822 8.552474 8.186344 9.011026 8.493467 8.480935 7.222190 6.163262 7.476641 9.277923 8.890578 9.034746 8.382464 7.113401 9.236362 9.181783 8.501980 8.665611 1.500807 4.252766 4.846843 3.821463 2.520826 2.623286 4.655048 5.351884 0.000000 10.816451 10.583325 10.323160 10.889380 11.864595 10.736329 6.766671 6.018095 5.404269 6.357844 7.817028 6.572475 9.495679 9.300587 8.297936 10.281287 9.991150 8.585984 10.246129 3.674230 1.522039 6.419563 3.160274 3.544057 4.190919 2.566359 7.769410 4.918386 0.000000 5.574549 5.206026 5.138530 5.473376 6.604780 5.703253 5.197647 4.082965 2.883114 4.697331 5.848422 5.916438 5.680417 4.831170 3.611681 5.604236 6.115154 5.255613 5.137896 3.487807 4.042294 1.533799 5.512138 5.055029 2.884099 3.357387 2.577936 3.899043 5.425354 0.000000 8.683046 8.594920 8.581288 8.856981 9.674559 8.718521 6.882328 5.854225 4.839293 6.306330 7.843230 7.102329 8.634655 8.109840 6.932951 9.003557 9.038109 7.920610 8.637889 1.613353 1.734533 4.485540 3.203549 2.571703 2.597886 2.579550 5.616082 2.547632 2.611493 3.518770 0.000000 9.052401 9.035400 8.698873 9.584336 10.111274 8.783249 6.059813 5.557257 4.640342 6.362746 7.124885 6.145589 8.925042 8.386058 7.397977 9.132785 9.592270 8.189790 8.807834 4.110273 1.513918 4.762142 5.078670 4.903437 4.632674 2.587522 6.178216 4.961536 2.597133 4.341334 2.546039 0.000000 5.097648 5.281717 5.023955 6.048840 6.152543 4.750689 5.788509 5.275308 4.079273 6.303070 6.485819 6.529102 7.080963 5.961591 5.002867 6.302195 7.756302 6.807750 5.413574 5.150588 4.655636 1.503868 7.299360 6.721826 5.132746 4.502893 2.611230 5.296215 6.170093 2.602546 4.449529 4.039076 0.000000 10.706640 10.287160 10.179353 10.339929 11.701121 10.847386 6.989902 5.872706 5.355829 5.812819 7.896362 6.883431 8.799179 8.760903 7.721461 9.876377 9.065721 7.880255 9.973804 2.758209 2.768392 6.524227 1.090846 2.096148 2.885123 2.884757 7.661657 4.163017 2.246683 5.169957 2.834052 4.262110 6.782665 0.000000 10.873520 10.338905 10.377844 10.179054 11.792486 11.186728 7.732443 6.423515 5.994383 6.073564 8.487425 7.714644 8.680724 8.747910 7.713122 9.922752 8.727376 7.813392 10.092345 3.039354 4.352482 7.066106 1.097491 2.087478 2.772061 4.133965 7.954929 4.195676 4.038038 5.578032 3.929125 5.839412 7.651420 1.797509 0.000000 7.415211 6.789383 6.552069 6.896954 8.436293 7.558794 4.377713 3.016664 2.131755 3.282905 5.120804 4.819110 5.429943 5.131902 4.056793 6.192507 5.828700 4.667384 6.280521 3.149808 3.295287 3.461278 4.198907 4.263107 2.022180 2.055667 4.562341 4.235379 4.351483 2.052171 3.275759 4.175060 4.213314 3.714982 4.111903 0.000000 9.559948 8.762720 8.413003 8.752857 10.562745 9.714660 4.462084 3.201355 3.182992 2.766878 5.157523 4.429338 5.944731 6.230305 5.444970 7.424621 6.247361 4.935926 7.954421 4.244981 3.921092 5.731080 3.742507 4.546916 3.107840 2.582980 6.830886 5.631917 4.241176 4.362305 4.427628 5.156003 6.349853 3.152160 3.387209 2.311177 0.000000 9.461666 8.572173 8.097386 8.590820 10.465883 9.575454 3.652586 2.452150 2.772578 1.862654 4.269389 3.602772 5.271904 5.691048 5.062956 6.874858 5.654719 4.217124 7.566565 5.063541 4.468086 5.800496 4.715981 5.496093 3.862909 2.981413 6.895914 6.407377 4.893671 4.565561 5.134530 5.528940 6.426219 4.074157 4.353232 2.613341 0.979812 0.000000 9.588531 8.918423 8.539179 9.028515 10.626361 9.655004 4.418008 3.304768 3.091437 3.220745 5.273223 4.323314 6.511597 6.647565 5.807745 7.779801 6.927953 5.517234 8.174246 3.916734 3.011058 5.502942 3.479352 4.246279 3.074332 1.722293 6.743139 5.366625 3.330947 4.204499 3.770291 4.239645 5.901835 2.663301 3.427732 2.241050 0.997493 1.580124 0.000000 4.597688 4.018998 3.337356 4.656469 5.668512 4.416027 4.087396 3.582094 2.690536 4.538864 4.449503 5.083071 4.503212 3.375691 2.611169 3.760976 5.262909 4.359262 3.301120 6.023399 5.683780 1.962140 7.780325 7.533079 5.285831 4.752682 2.672689 6.466630 7.124614 2.600793 5.739673 5.543981 2.659414 7.240695 7.789446 3.715375 5.607099 5.340090 5.508658 0.000000 4.378104 3.507303 2.872372 3.952330 5.392013 4.397948 4.277315 3.619582 2.903020 4.355038 4.454435 5.317201 3.703054 2.474937 1.644020 2.945946 4.373293 3.690241 2.612853 6.231717 6.256673 2.441750 7.934169 7.712195 5.309982 5.192767 2.735352 6.644300 7.646250 2.810467 6.195403 6.306304 3.488413 7.481366 7.807126 3.802578 5.604215 5.298891 5.683579 1.009696 0.000000 5.580089 4.939763 4.232063 5.474266 6.649413 5.409660 3.227272 2.661052 1.734477 3.698148 3.733714 4.171348 4.358222 3.529665 2.775843 4.142676 5.171130 3.985033 4.047789 5.683731 5.043584 2.391180 7.181416 7.088794 4.873500 3.970090 3.426754 6.347022 6.419831 2.519357 5.323654 5.012036 2.939616 6.560047 7.190298 3.084334 4.778892 4.460417 4.648169 0.996016 1.558589 0.000000 7.151887 6.154883 5.959711 5.948396 8.057110 7.504199 4.566512 3.108473 2.805653 2.792675 4.871608 5.169088 3.776923 3.755584 2.830374 4.963075 3.892352 3.106193 5.418192 4.717232 5.464011 4.307097 5.530240 5.684444 3.240058 4.116096 4.872341 5.539282 6.382916 3.123971 5.307216 6.337740 5.499304 5.289515 5.023377 2.190168 2.983021 2.895456 3.576342 3.997826 3.520078 3.561561 0.000000 6.296467 5.232495 4.994660 5.056926 7.193267 6.646104 4.445394 3.124333 2.750866 3.049615 4.635659 5.220649 3.144918 2.853491 1.849832 4.022587 3.343689 2.682271 4.430340 5.243452 5.909400 3.847245 6.362175 6.388919 3.867151 4.585783 4.249122 5.908350 6.982065 2.959387 5.733117 6.586047 5.125884 6.089592 5.924698 2.646173 3.821462 3.610290 4.307238 3.310981 2.676932 3.044191 0.990158 0.000000 7.763529 6.706916 6.336736 6.564029 8.688524 8.031830 3.867987 2.432649 2.518089 1.863102 4.128731 4.381031 3.470079 3.763214 3.083944 5.007087 3.702876 2.587470 5.714610 5.271260 5.550089 4.841548 5.752126 6.116235 3.805274 4.064739 5.548423 6.256516 6.378862 3.723982 5.688430 6.429174 5.893272 5.381801 5.236913 2.455149 2.613087 2.236331 3.285133 4.216094 3.795608 3.610651 0.986093 1.534436 0.000000 11.929716 11.556855 11.583367 11.509022 12.871139 12.153434 8.682646 7.523233 7.026843 7.335352 9.554926 8.547446 10.199998 10.193648 9.124669 11.330663 10.341186 9.301370 11.391906 3.489531 4.248393 7.909745 1.070043 2.013226 3.915209 4.608961 8.907660 4.532460 3.429608 6.541666 3.927746 5.641014 8.206998 1.741231 1.769538 5.236175 4.583856 5.538940 4.288216 8.802209 8.985297 8.184898 6.561732 7.412801 6.738667 0.000000 8.149675 7.410529 6.384296 7.967337 9.172928 7.799510 1.069960 2.200733 2.580280 3.300424 1.761306 1.753575 4.946456 4.869335 4.757261 5.423513 5.966756 4.331904 6.005790 7.494183 5.803618 5.213981 8.192320 8.545081 6.654499 4.613518 6.344246 8.523979 6.807653 5.129454 6.834450 5.715096 5.226960 7.314493 8.215067 4.654643 5.107808 4.412880 4.898922 3.737178 4.138848 2.951196 5.125568 4.895165 4.571806 9.045227 0.000000 7.596260 6.183065 5.353915 6.073188 8.275570 7.757118 4.512258 4.349220 4.969335 4.155093 3.706892 5.295022 1.070552 2.226151 3.286035 2.677817 1.748037 1.755850 4.379256 9.290156 9.180808 6.785510 10.069893 10.361193 7.913619 7.686886 6.970733 10.032418 10.203715 6.579958 9.495898 9.586066 7.764192 9.612879 9.564325 6.298216 6.664216 5.898266 7.206111 5.131150 4.415393 4.973223 4.758746 4.164777 4.333967 11.053287 5.051988 0.000000 1.070029 2.133252 3.085904 2.758022 1.762030 1.757043 8.617018 7.954947 6.999171 8.632943 8.808703 9.639296 7.306115 5.812348 5.156568 5.549207 7.567084 7.669482 3.894001 7.793372 8.759324 3.943946 10.217131 9.404431 7.466298 8.320319 2.498363 7.288584 10.220541 5.049507 7.961516 8.514642 4.660039 10.074918 10.219683 6.981202 9.196527 9.205180 9.190457 4.574891 4.421530 5.514726 6.883660 6.117364 7.583073 11.213408 8.269732 8.004429 0.000000 0.1799679 0.0809259 0.0694789 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. NBasis= 504 RedAO= T EigKep= 3.86D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 496 496 496 496 496 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2932.53124950679 -2932.53124951 1 2.912968986985e+03 -1.601839035679e+04 5.694375883914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413066 LenY= 8589158546 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=0111110111110111111111011111111111101111111110000 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 22436 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=0 IntGTp=1. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.03D-14 1.00D-09 XBig12= 1.48D+02 2.62D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.03D-14 1.00D-09 XBig12= 4.10D+01 1.23D+00. 123 vectors produced by pass 2 Test12= 5.03D-14 1.00D-09 XBig12= 4.38D-01 5.11D-02. 123 vectors produced by pass 3 Test12= 5.03D-14 1.00D-09 XBig12= 2.89D-03 5.19D-03. 123 vectors produced by pass 4 Test12= 5.03D-14 1.00D-09 XBig12= 8.07D-06 1.84D-04. 120 vectors produced by pass 5 Test12= 5.03D-14 1.00D-09 XBig12= 1.35D-08 8.55D-06. 32 vectors produced by pass 6 Test12= 5.03D-14 1.00D-09 XBig12= 1.76D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 5.03D-14 1.00D-09 XBig12= 1.85D-14 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.95D-15 Solved reduced A of dimension 770 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.674 -12.399 240.464 7.437 2.523 248.224 308.522 -4.834 280.146 5.322 -1.425 283.346 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) PT15085.200S Wed Oct 16 20:05:27 2024 -19.06776 -19.03906 -19.02943 -19.02819 -19.02598 -19.02543 -19.02271 -19.01251 -19.01215 -19.00280 -18.96938 -18.96599 -18.95582 -18.95410 -18.95282 -18.95107 -18.92651 -18.92434 -10.21533 -10.20517 -10.19420 -10.10341 -10.09329 -10.09003 -10.08745 -6.51707 -6.49821 -6.48250 -4.68191 -4.68075 -4.67882 -4.66493 -4.65997 -4.65915 -4.64850 -4.64529 -4.64392 -2.92353 -1.66905 -1.66811 -1.66796 -0.98243 -0.96142 -0.94393 -0.92941 -0.92020 -0.89634 -0.89525 -0.88808 -0.87028 -0.86721 -0.85384 -0.84945 -0.83166 -0.80363 -0.78772 -0.78506 -0.77639 -0.76344 -0.74864 -0.64544 -0.64303 -0.63094 -0.56973 -0.49976 -0.45264 -0.44744 -0.43676 -0.42836 -0.41206 -0.40298 -0.39740 -0.38845 -0.38106 -0.36479 -0.36280 -0.36014 -0.35698 -0.35481 -0.34619 -0.34387 -0.34200 -0.33307 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