Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 18-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 40 40 88 88 434 (6D, 7F) 6-31G(d,p) 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 114 C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] C1[X(C16H17N2O4S)] RB3LYP 6-31G(d,p) FOpt #P B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test 316.2471999999998 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;6;7;2;3;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2626,.547,-.1941;.0385,3.44,.4892;-1.8378,-.2072,3.1355;.3361,-.5825,2.797;-2.8995,5.9236,-.685;-1.4502,1.6699,.9841;-2.7042,3.6581,-.8819;-2.8388,1.9092,.941;-1.6782,-.3869,-.099;-.8124,.4002,.9607;-2.4551,3.3566,.4893;-1.0772,2.9077,.6868;-1.9649,-1.8767,.2601;-1.03,-.3162,-1.5179;-.7458,-.1499,2.338;-2.8901,4.8982,-1.4063;-3.0445,5.0389,-2.8713;-4.3852,4.5966,-3.3466;-5.3509,5.5334,-3.7907;-4.7228,3.2211,-3.3707;-6.6136,5.1081,-4.2456;-5.988,2.7957,-3.8157;-6.9312,3.7379,-4.2624;-2.7548,2.9091,-1.5576;-3.5539,1.9909,1.7596;.247,.4501,.7094;-2.8818,4.2703,.9029;-1.987,-1.9915,1.3438;-2.9281,-2.1719,-.1563;-1.1802,-2.5083,-.1563;-.8599,-1.3264,-1.8903;-1.6984,.2135,-2.1967;-.0794,.2135,-1.4571;-2.9842,6.1072,-3.079;-2.3218,4.3554,-3.317;-5.1187,6.5984,-3.7822;-3.997,2.4775,-3.0413;-7.3462,5.8403,-4.5851;-6.2378,1.7347,-3.8144;-7.9059,3.4071,-4.6208; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #P B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /usr/local/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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 8 9 12 15 15 16 8 10 12 11 16 24 11 25 10 13 14 15 26 12 27 28 29 30 31 32 33 17 18 34 35 19 20 21 36 22 37 23 38 23 39 40 1.8231 1.8416 1.2519 1.3534 1.2523 1.2537 1.4097 1.4211 1.3265 1.4259 1.3592 1.01 1.564 1.09 1.5786 1.5591 1.5616 1.4846 1.0899 1.4626 1.0899 1.09 1.0901 1.09 1.09 1.09 1.0899 1.4798 1.4896 1.09 1.09 1.4168 1.4165 1.4079 1.0901 1.407 1.0901 1.4066 1.09 1.406 1.09 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 11 11 16 1 1 1 6 6 11 1 1 1 10 10 13 6 6 6 9 9 15 7 7 7 8 8 12 2 2 6 9 9 9 28 28 29 9 9 9 31 31 32 3 3 4 5 5 7 16 16 16 18 18 34 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 12 12 16 24 24 6 11 25 11 25 25 10 13 14 13 14 14 9 15 26 15 26 26 8 12 27 12 27 27 6 11 11 28 29 30 29 30 30 31 32 33 32 33 33 4 10 10 7 17 17 18 34 35 34 35 35 19 20 20 21 36 36 22 37 37 23 38 38 23 39 39 22 40 40 98.4393 126.3879 96.4147 134.7346 126.0036 119.689 114.3074 96.9602 124.6585 111.7826 85.6568 129.4921 107.9671 104.6948 109.7714 106.693 115.0043 111.0829 109.2014 102.1449 109.6289 113.5237 117.5561 113.6492 100.793 115.5023 111.0597 96.8498 84.7265 124.7604 125.0908 133.0582 133.457 92.9666 109.4738 109.4679 109.4715 109.4721 109.4745 109.4675 109.4665 109.4704 109.4726 109.4699 109.4733 109.4746 117.8038 121.746 120.4498 121.687 119.4078 118.8798 112.4298 106.0254 106.0218 106.2605 106.265 119.9996 121.1405 120.5471 118.3117 120.8529 119.8919 119.2552 120.8819 119.9059 119.2123 120.0406 120.0337 119.9257 120.0719 119.9992 119.9289 119.8349 120.0991 120.066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 9 9 8 8 8 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 16 16 16 24 24 24 11 11 24 24 1 1 1 6 6 6 25 25 25 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 6 6 9 9 26 26 7 7 8 8 27 27 5 5 5 7 7 7 16 16 34 34 35 35 17 17 20 20 17 17 19 19 18 18 36 36 18 18 37 37 19 19 38 38 20 20 39 39 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 16 16 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 11 25 10 13 14 1 11 25 1 11 25 9 15 26 9 15 26 2 11 2 11 8 12 27 8 12 27 5 17 5 17 7 12 27 7 12 27 7 12 27 6 15 26 6 15 26 6 15 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 2 6 2 6 2 6 18 34 35 18 34 35 19 20 19 20 19 20 21 36 21 36 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 13.9595 103.4811 -123.6649 3.3091 127.2695 -114.5233 -36.1299 -160.5519 89.6757 128.1627 3.7406 -106.0317 40.2207 -85.1705 162.9851 -117.5251 117.0837 5.2394 -176.3195 -3.9944 -14.1857 158.1394 156.4053 -109.3186 22.4945 -23.5835 70.6925 -157.4943 -2.3797 175.7716 177.6096 -4.239 11.9918 -98.8503 131.4572 107.4567 -3.3853 -133.0778 -122.3121 126.8458 -2.8467 -19.4392 100.5529 -142.1184 -139.9821 -19.9901 97.3387 95.3552 -144.6528 -27.324 -88.3554 31.6452 151.6388 29.3605 149.3611 -90.6453 155.0032 -84.9961 34.9975 -122.9248 -2.9298 117.0747 123.532 -116.473 3.5315 -4.3444 115.6506 -124.3449 50.3825 -129.8313 -65.5971 114.1891 170.3411 -9.8727 60.5398 -111.7346 175.8668 3.5924 -54.7201 133.0056 -106.7686 8.9359 137.5236 75.0371 -169.2584 -40.6707 108.1902 -72.1103 -7.3725 172.327 -136.2487 43.4508 179.6484 -0.3551 -0.0576 179.9388 179.8704 -0.1266 -0.4217 179.5812 0.0584 -179.946 -179.9381 0.0575 0.9016 -179.0997 -179.1013 0.8974 0.4171 -179.5789 -179.5786 0.4254 -0.8924 179.1036 179.1089 -0.8951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 434 A 434 A 787 434 2095.8925035300 40 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= 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. One-electron integral symmetry used in STVInt NBasis= 434 RedAO= T EigKep= 5.02D-04 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 Berny optimization. local minimum Step number 36 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00137 0.00182 0.00231 0.00335 0.00428 0.00785 0.00814 0.01507 0.01581 0.01618 0.01882 0.01929 0.01943 0.01966 0.01969 0.01994 0.02002 0.02004 0.02007 0.02364 0.03341 0.03958 0.04060 0.04439 0.04654 0.04748 0.05183 0.05302 0.05337 0.05442 0.05555 0.05607 0.05949 0.06269 0.06587 0.06889 0.07484 0.07525 0.07890 0.08871 0.09232 0.10027 0.10733 0.11857 0.13303 0.15374 0.15660 0.15758 0.15956 0.15975 0.15985 0.16001 0.16005 0.16014 0.16127 0.16190 0.16325 0.16358 0.18140 0.19400 0.21489 0.21652 0.21901 0.21968 0.22002 0.23200 0.23548 0.24529 0.24757 0.24839 0.25025 0.25175 0.25506 0.26195 0.27350 0.28694 0.28973 0.31253 0.32194 0.33402 0.34602 0.34726 0.34771 0.34789 0.34799 0.34807 0.34812 0.34813 0.34814 0.34818 0.34822 0.34832 0.34842 0.34982 0.35044 0.35149 0.35471 0.36487 0.40095 0.40129 0.40189 0.41529 0.43259 0.44095 0.44399 0.44825 0.45999 0.50186 0.53221 0.64226 0.80902 0.81565 0.83813 -1.37385394e-12 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 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 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 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-2.01594 0.20502 2.32752 -1.86303 -0.54448 -2.62454 1.56177 1.90582 -0.17425 -2.27112 0.71603 -1.44973 2.74421 -1.44021 2.67722 0.58798 -2.93847 0.17481 -0.63544 2.47784 2.43068 -2.12514 0.14219 -0.64386 1.08350 -2.93235 0.03122 -3.09442 3.10435 -0.02129 0.37303 -1.69635 2.61952 2.22402 0.15464 -1.81267 -2.00302 2.21078 0.24347 -0.50659 1.63605 -2.53029 -2.57217 -0.42952 1.68732 1.54665 -2.59390 -0.47705 -0.98930 1.12191 -3.07958 1.04338 -3.12859 -1.04689 -3.07206 -0.96085 1.12085 -3.07516 -0.99492 1.11762 1.19749 -3.00545 -0.89291 -0.99988 1.08037 -3.09028 0.60434 -2.56138 -1.48043 1.63703 2.68775 -0.47797 0.85812 -2.25339 2.94810 -0.16341 -1.36616 1.80552 -1.29507 0.80063 2.83707 1.83075 -2.35673 -0.32029 1.22050 -1.91047 -0.83484 2.31738 -2.90363 0.24859 -3.13346 0.00022 -0.00229 3.13139 3.13508 -0.01186 0.00392 3.14017 -0.00039 -3.13873 -3.13399 0.01085 -0.00288 3.13739 -3.13912 0.00115 0.00148 -3.13725 3.13981 0.00107 0.00014 3.13887 -3.14012 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000051 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.038885e-12 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 8 9 12 15 15 16 8 10 12 11 16 24 11 25 10 13 14 15 26 12 27 28 29 30 31 32 33 17 18 34 35 19 20 21 36 22 37 23 38 23 39 40 1.8509 1.8981 1.2145 1.2583 1.2562 1.2306 1.4603 1.458 1.3825 1.4314 1.3642 1.0116 1.5652 1.0877 1.5795 1.533 1.5372 1.5635 1.0928 1.5603 1.0919 1.0912 1.0943 1.0941 1.0967 1.094 1.0929 1.5299 1.5192 1.0945 1.0935 1.4024 1.4004 1.3951 1.0856 1.397 1.0869 1.3977 1.0862 1.3959 1.0862 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 10 11 11 16 1 1 1 6 6 11 1 1 1 10 10 13 6 6 6 9 9 15 7 7 7 8 8 12 2 2 6 9 9 9 28 28 29 9 9 9 31 31 32 3 3 4 5 5 7 16 16 16 18 18 34 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 12 12 16 24 24 6 11 25 11 25 25 10 13 14 13 14 14 9 15 26 15 26 26 8 12 27 12 27 27 6 11 11 28 29 30 29 30 30 31 32 33 32 33 33 4 10 10 7 17 17 18 34 35 34 35 35 19 20 20 21 36 36 22 37 37 23 38 38 23 39 39 22 40 40 94.1246 117.1928 94.538 130.3129 122.8438 117.4215 119.6242 104.8084 118.5555 109.7447 88.4691 115.159 117.7553 105.2194 108.4488 109.1493 113.3712 110.408 110.0527 105.6893 111.6127 108.236 113.7068 108.613 108.8016 119.0779 117.8639 108.0151 83.8766 113.3458 113.2556 132.4359 136.0206 91.5192 111.2761 110.6326 109.5501 108.7119 108.3306 108.2586 109.5789 111.0627 111.9035 107.9606 108.002 108.2024 128.7453 116.2637 114.9736 122.9154 121.9205 115.1576 111.6396 106.2382 110.9402 110.1276 110.1294 107.6183 120.536 120.6676 118.7937 120.592 119.2475 120.1589 120.6896 119.5669 119.7428 120.2169 119.7224 120.0604 120.1192 119.7183 120.1625 119.5882 120.1974 120.2142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 8 8 8 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 16 16 16 24 24 24 11 11 24 24 1 1 1 6 6 6 25 25 25 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 6 6 9 9 26 26 7 7 8 8 27 27 5 5 5 7 7 7 16 16 34 34 35 35 17 17 20 20 17 17 19 19 18 18 36 36 18 18 37 37 19 19 38 38 20 20 39 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 16 16 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 11 25 10 13 14 1 11 25 1 11 25 9 15 26 9 15 26 2 11 2 11 8 12 27 8 12 27 5 17 5 17 7 12 27 7 12 27 7 12 27 6 15 26 6 15 26 6 15 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 2 6 2 6 2 6 18 34 35 18 34 35 19 20 19 20 19 20 21 36 21 36 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 8.6962 105.1505 -115.5047 11.7467 133.3568 -106.7439 -31.1961 -150.3753 89.4832 109.1952 -9.984 -130.1255 41.0252 -83.0637 157.2315 -82.5177 153.3934 33.6885 -168.3622 10.016 -36.4083 141.9699 139.2676 -121.762 8.1467 -36.8906 62.0798 -168.0115 1.7891 -177.2971 177.866 -1.2202 21.373 -97.194 150.0875 127.4271 8.8601 -103.8585 -114.7648 126.6682 13.9497 -29.0253 93.739 -144.9749 -147.3743 -24.6099 96.6761 88.6164 -148.6192 -27.3332 -56.6826 64.2808 -176.4466 59.7815 -179.2551 -59.9825 -176.0159 -55.0525 64.2201 -176.1938 -57.0046 64.0349 68.6114 -172.1994 -51.1599 -57.2886 61.9006 -177.06 34.6261 -146.7563 -84.8227 93.7949 153.9966 -27.3859 49.1665 -129.1097 168.9136 -9.3626 -78.2753 103.4484 -74.2024 45.8726 162.5518 104.8938 -135.0313 -18.352 69.9289 -109.4626 -47.8331 132.7754 -166.3661 14.2425 -179.534 0.0124 -0.1312 179.4151 179.6267 -0.6796 0.2248 179.9185 -0.0223 -179.8359 -179.5646 0.6219 -0.1651 179.7591 -179.8582 0.066 0.0847 -179.7514 179.8977 0.0615 0.0082 179.8442 -179.9157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM UFF Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2471999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;6;7;2;3;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2626,.547,-.1941;.0385,3.44,.4892;-1.8378,-.2072,3.1355;.3361,-.5825,2.797;-2.8995,5.9236,-.685;-1.4502,1.6699,.9841;-2.7042,3.6581,-.8819;-2.8388,1.9092,.941;-1.6782,-.3869,-.099;-.8124,.4002,.9607;-2.4551,3.3566,.4893;-1.0772,2.9077,.6868;-1.9649,-1.8767,.2601;-1.03,-.3162,-1.5179;-.7458,-.1499,2.338;-2.8901,4.8982,-1.4063;-3.0445,5.0389,-2.8713;-4.3852,4.5966,-3.3466;-5.3509,5.5334,-3.7907;-4.7228,3.2211,-3.3707;-6.6136,5.1081,-4.2456;-5.988,2.7957,-3.8157;-6.9312,3.7379,-4.2624;-2.7548,2.9091,-1.5576;-3.5539,1.9909,1.7596;.247,.4501,.7094;-2.8818,4.2703,.9029;-1.987,-1.9915,1.3438;-2.9281,-2.1719,-.1563;-1.1802,-2.5083,-.1563;-.8599,-1.3264,-1.8903;-1.6984,.2135,-2.1967;-.0794,.2135,-1.4571;-2.9842,6.1072,-3.079;-2.3218,4.3554,-3.317;-5.1187,6.5984,-3.7822;-3.997,2.4775,-3.0413;-7.3462,5.8403,-4.5851;-6.2378,1.7347,-3.8144;-7.9059,3.4071,-4.6208; 0.000000 4.442253 0.000000 3.699339 4.881134 0.000000 4.813844 4.647043 2.231877 0.000000 5.411160 4.022295 7.301379 8.057467 0.000000 2.435950 2.365250 2.881364 3.398644 4.793780 0.000000 3.234783 3.074067 5.641870 6.384389 2.282411 3.001235 0.000000 1.823087 3.290338 3.208891 4.442217 4.331624 1.409728 2.529769 0.000000 1.841612 4.235351 3.243417 3.533055 6.454253 2.335705 4.245896 2.775008 0.000000 2.712673 3.191665 2.479947 2.378392 6.129622 1.421082 4.193804 2.526612 1.578639 0.000000 3.002157 2.494994 4.481529 5.350961 2.857615 2.024749 1.425883 1.564041 3.868264 3.414818 0.000000 3.335395 1.251869 4.034507 4.316463 3.781305 1.326524 2.381396 2.040798 3.439923 2.536276 1.462575 0.000000 2.786511 5.686246 3.327358 3.661341 7.912735 3.656154 5.699539 3.944663 1.559055 2.646388 5.261203 4.884728 0.000000 2.735336 4.390806 4.724252 4.533818 6.566876 3.221982 4.359186 3.777612 1.561550 2.589215 4.421450 3.905952 2.543714 0.000000 3.637510 4.113462 1.353423 1.252330 7.117890 2.375057 5.357607 3.251484 2.620021 1.484588 4.316821 3.490731 2.964070 3.869934 0.000000 4.532232 3.781001 6.913783 7.623265 1.253717 4.267229 1.359192 3.800864 5.577635 5.491041 2.481744 3.410244 7.037908 5.537363 6.640867 0.000000 5.233749 4.832632 8.065937 8.669384 2.362970 5.362468 2.445429 4.936696 6.244336 6.417479 3.804098 4.590464 7.667902 5.879371 7.703536 1.479818 0.000000 5.253356 5.968267 8.460695 9.319741 3.324507 5.994561 3.127505 5.291218 6.535291 6.994820 4.469565 5.483025 7.795495 6.223915 8.251616 2.468005 1.489636 0.000000 6.493128 7.193435 9.657567 10.636917 3.975801 7.276043 4.356936 6.467956 7.884626 8.338077 5.607363 6.723602 9.098547 7.619292 9.542945 3.484879 2.531661 1.416826 0.000000 4.401566 6.133247 7.899817 8.837441 4.223851 5.663958 3.234168 4.884802 5.743803 6.481491 4.478886 5.463692 6.839319 5.438946 7.731069 3.167068 2.523983 1.416529 2.432620 0.000000 6.960423 8.333746 10.273330 11.414003 5.209362 8.113672 5.357274 7.168186 8.470389 9.106251 6.540654 7.734472 9.523611 8.248634 10.267494 4.687231 3.825175 2.456746 1.407915 2.810933 0.000000 5.059688 7.434110 8.634857 9.753680 5.396654 6.700532 4.487121 5.773174 6.520520 7.439036 5.597233 6.663408 7.391130 6.288527 8.603792 4.452269 3.819428 2.456067 2.810965 1.407026 2.433800 0.000000 6.339679 8.440567 9.809967 11.014292 5.816329 7.864080 5.413102 6.867842 7.870317 8.709806 6.539076 7.710585 8.754477 7.667605 9.845783 5.082725 4.328302 2.838692 2.437964 2.437056 1.406627 1.406026 0.000000 2.774258 3.503394 5.707662 6.380241 3.141589 3.114135 1.010016 2.692556 3.761675 4.050843 2.116572 2.802084 5.179948 3.657741 5.345022 1.999429 2.519084 2.950658 4.314327 2.694012 5.191462 3.945308 5.044321 0.000000 2.446762 4.076659 3.109621 4.778147 4.676584 2.264949 3.237139 1.090022 3.553390 3.268699 2.164754 2.850520 4.442044 4.736538 3.578128 4.349247 5.567318 5.792582 6.825273 5.403674 7.425707 6.136491 7.121983 3.533478 0.000000 3.625327 3.005239 3.265639 2.330724 6.465603 2.108046 4.640375 3.421224 2.249550 1.089940 3.974611 2.791740 3.241662 2.679330 1.999497 5.839793 6.686738 7.423064 8.799280 7.001755 9.660063 8.053173 9.330326 4.494082 4.233654 0.000000 3.900177 3.064098 5.111012 6.123084 2.292409 2.969537 1.895215 2.361799 4.913448 4.389013 1.089947 2.271554 6.248160 5.506852 5.114702 2.393059 3.855101 4.519395 5.451766 4.770090 6.413680 5.838502 6.584938 2.814792 2.526127 4.941737 0.000000 3.230522 5.859538 2.533017 3.081212 8.221769 3.717982 6.114417 4.012888 2.179856 2.691966 5.436126 5.026087 1.089988 3.451348 2.433208 7.473059 8.265101 8.435299 9.710975 7.542036 10.151411 8.096031 9.418100 5.746609 4.299718 3.369663 6.340757 0.000000 2.739660 6.380502 3.985567 4.680083 8.112796 4.271315 5.879245 4.226987 2.179853 3.512773 5.586129 5.471653 1.090085 2.983347 3.882325 7.179851 7.705869 7.623237 8.857227 6.529760 9.127085 6.887035 8.234719 5.273541 4.625062 4.207800 6.528858 1.780032 0.000000 3.697658 6.106077 4.069821 3.837949 8.621627 4.339443 6.393243 4.844515 2.179822 3.137250 6.036491 5.482197 1.089982 2.584921 3.460099 7.703408 8.234505 8.421974 9.760765 7.463806 10.210473 8.039811 9.431282 5.813022 5.435800 3.396832 7.068717 1.779974 1.779977 0.000000 3.487075 5.402565 5.240951 4.894342 7.627268 4.193858 5.409580 4.733013 2.181979 3.333407 5.489777 4.961478 2.479531 1.090009 4.390409 6.565182 6.800874 7.044890 8.416499 6.147629 8.947362 6.855384 8.254373 4.651967 5.619954 3.337607 6.573667 3.488856 2.828264 2.122790 0.000000 2.562879 4.543257 5.350587 5.450674 6.027696 3.507163 3.821728 3.744472 2.182025 3.284666 4.203126 3.994894 3.236638 1.090005 4.647904 4.898091 5.054855 5.268086 6.647024 4.423904 7.232862 5.262090 6.638577 2.964910 4.717451 3.505136 5.240762 4.180963 3.371280 3.440924 1.779959 0.000000 3.440807 3.769919 4.935680 4.347830 6.415165 3.155891 4.368718 4.029959 2.181989 2.533358 4.394485 3.584777 3.297396 1.089917 3.870263 5.463427 5.837488 6.428195 7.844472 5.853946 8.627202 6.866025 8.199894 3.799227 5.057515 2.203688 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;6;7;2;3;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2452,-1.4065,-.0044;-1.7485,2.7277,1.0888;-3.8583,-.3819,-2.2591;-5.6454,-.14,-.8853;2.3805,2.3897,-.5547;-2.3017,.9715,-.4153;.8883,.9587,.4072;-1.1819,.1919,-.9356;-2.9218,-1.0288,.8014;-3.4771,.2334,.0311;-.218,1.3158,-.428;-1.5018,1.8737,.2613;-3.8157,-2.2666,.6645;-2.7042,-.6974,2.2866;-4.4205,-.124,-1.1634;2.1266,1.5152,.2729;3.1955,.9583,1.2153;4.1566,.0335,.4881;5.0702,.5457,-.4445;4.1384,-1.3463,.7267;5.9467,-.3038,-1.12;5.0168,-2.1981,.0526;5.9236,-1.6792,-.873;.7426,.2197,1.0825;-1.2124,-.0044,-2.005;-4.0261,.86,.7383;.1561,1.9586,-1.2274;-3.9264,-2.5616,-.3802;-3.3971,-3.1084,1.2245;-4.8091,-2.0472,1.0672;-3.6741,-.5444,2.775;-2.1927,-1.5161,2.8013;-2.1123,.2118,2.419;3.7341,1.8242,1.6128;2.738,.4366,2.0604;5.0841,1.613,-.6422;3.4363,-1.7566,1.4479;6.6504,.1085,-1.8375;4.9917,-3.2654,.2527;6.6089,-2.3397,-1.3961; 0.5129228 0.1135616 0.1057534 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= 428 428 428 428 428 MxSgAt= 40 MxSgA2= 40. 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= 434 RedAO= T EigKep= 4.73D-04 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 428 428 428 428 428 MxSgAt= 40 MxSgA2= 40. 1 7.81522910e+00 -3.21743922e+00 2.02150196e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042334995 -0.002821039 -0.009865491 -0.031824833 -0.018873293 0.008059905 0.039293568 0.016162469 -0.063374543 0.015931046 0.006308417 -0.024644124 -0.000617126 -0.019568953 -0.007239234 0.040380321 0.003581484 0.042804777 -0.006159755 -0.005622353 -0.043453439 -0.030430718 0.001811254 -0.016019957 0.011376258 -0.012980416 -0.006633783 -0.005067379 -0.010482231 -0.006446090 -0.044411074 0.028910183 -0.029314649 0.087361489 0.040895195 -0.008401157 0.002400660 0.013745710 0.005167703 -0.002001620 0.001119398 0.006783103 -0.058512095 -0.040097544 0.113749591 0.006171210 0.033317159 0.051757551 -0.008705964 -0.008464491 -0.008700609 -0.031258247 -0.011153033 -0.011154643 -0.001145191 -0.009705293 0.001239774 -0.009399418 0.006859917 -0.003988422 0.005740189 -0.006271944 0.002525191 0.003676148 0.006765705 0.000732936 0.004478589 0.003167217 0.002234973 0.004657677 -0.006876014 0.004715393 0.012075762 -0.015011292 0.014046187 -0.002579661 0.009744311 -0.013339349 0.004670312 -0.005285290 0.027855510 -0.004570204 -0.001531465 0.000636037 0.000306073 -0.003759562 -0.001386427 0.000676129 -0.002276491 0.000762466 0.002624732 0.000718988 -0.003870915 0.004343207 -0.001382054 -0.004285822 0.002237035 0.000607523 -0.004757502 0.015928383 -0.003320966 -0.004922632 0.010575224 0.011729952 -0.010232251 0.000689599 -0.002441732 0.000173268 -0.002809151 0.000508005 -0.002728537 0.002422732 -0.001526759 0.000786067 0.001381864 0.002634499 -0.000494110 0.002429222 0.000864830 0.001223253 0.113749591 0.021833332 (Enter /usr/local/g16/l716.exe) Closed 1 1 1 -1428.71609680933 -1428.71609681086 -0.000000001530 -1428.71609681087 -0.000000000011 -1428.71609681089 -0.000000000015 -1428.71609681 4 1.417949849253e+03 -7.478978772139e+03 2.577184761473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589530718 LenY= 8589341921 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/g16/l716.exe) PT74569.100S 2021-10-18T01:34:57.000 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 S O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.042586 -0.575859 -0.719495 -0.618502 -0.580562 -0.380854 -0.502667 -0.038679 -0.124940 0.015195 -0.036483 0.584514 -0.325472 -0.314121 0.504251 0.586805 -0.333291 0.110820 -0.135528 -0.136939 -0.099497 -0.102637 -0.103302 0.284224 0.161904 0.134452 0.141718 0.128727 0.125112 0.118944 0.121910 0.129605 0.123549 0.141666 0.153029 0.103971 0.096632 0.106857 0.107738 0.104620 -1.00000 -88.87138 -19.13763 -19.12235 -19.05909 -19.05792 -14.37115 -14.36415 -10.29716 -10.29494 -10.25187 -10.24490 -10.24101 -10.23508 -10.21556 -10.20322 -10.20047 -10.19080 -10.19053 -10.19018 -10.18943 -10.18821 -10.17830 -10.17540 -7.93254 -5.89738 -5.89410 -5.88749 -1.05123 -1.03903 -0.99432 -0.97456 -0.92811 -0.90411 -0.85677 -0.82362 -0.78723 -0.76700 -0.74366 -0.72597 -0.70946 -0.68776 -0.66659 -0.62321 -0.60462 -0.59971 -0.58565 -0.56228 -0.54151 -0.51299 -0.50717 -0.49811 -0.48496 -0.47705 -0.47129 -0.45933 -0.45170 -0.44714 -0.43508 -0.43104 -0.42183 -0.41827 -0.41201 -0.40744 -0.39715 -0.39074 -0.39046 -0.38074 -0.37711 -0.37430 -0.36958 -0.36024 -0.35661 -0.35063 -0.34359 -0.33946 -0.33885 -0.33533 -0.30867 -0.28851 -0.26811 -0.26130 -0.25324 -0.24983 -0.24179 -0.23069 -0.21883 -0.20424 -0.20108 -0.01009 -0.00303 0.00162 0.01369 0.02685 0.05655 0.07875 0.08368 0.10237 0.11073 0.12673 0.13618 0.14201 0.14293 0.15098 0.15526 0.16036 0.16430 0.16523 0.16598 0.17332 0.17819 0.18359 0.19119 0.19409 0.19777 0.20146 0.20895 0.22260 0.23759 0.24740 0.25818 0.26439 0.27685 0.28271 0.29684 0.30522 0.31035 0.31777 0.32976 0.33770 0.34260 0.36197 0.36939 0.37535 0.39676 0.40654 0.41250 0.44185 0.45838 0.47051 0.49443 0.50569 0.51553 0.51846 0.52073 0.52760 0.53216 0.54236 0.54665 0.55289 0.55648 0.56124 0.57476 0.58808 0.59424 0.59464 0.59697 0.59984 0.60474 0.61104 0.61822 0.62329 0.62566 0.64199 0.64601 0.65358 0.65883 0.67452 0.67782 0.69170 0.70013 0.70927 0.71747 0.72039 0.73579 0.74678 0.75126 0.75839 0.76908 0.78641 0.79695 0.80046 0.80491 0.80937 0.82207 0.82317 0.82863 0.83932 0.84309 0.84402 0.85046 0.85390 0.86488 0.87261 0.87660 0.88489 0.88976 0.89636 0.90363 0.91062 0.91210 0.92279 0.92999 0.93742 0.94066 0.94287 0.95184 0.96258 0.96712 0.97788 0.99037 0.99217 0.99885 1.01263 1.02468 1.03610 1.04769 1.06316 1.06712 1.08058 1.08587 1.10862 1.11419 1.12605 1.13653 1.14362 1.15024 1.16211 1.16615 1.17390 1.19231 1.21165 1.24388 1.24927 1.25843 1.29112 1.29804 1.31282 1.33214 1.34444 1.34886 1.38481 1.40000 1.40518 1.40910 1.41580 1.41788 1.43211 1.43689 1.45410 1.46838 1.48089 1.49284 1.51774 1.52459 1.55510 1.56325 1.61404 1.62223 1.62408 1.64384 1.66586 1.68679 1.70250 1.71918 1.72969 1.75124 1.75458 1.76204 1.78310 1.79588 1.79816 1.81400 1.81613 1.82640 1.83176 1.83674 1.84850 1.85814 1.86614 1.87177 1.87736 1.88043 1.88994 1.89835 1.90319 1.91047 1.91325 1.92501 1.92599 1.93642 1.94955 1.96395 1.96579 1.97151 1.97532 1.97965 1.99242 2.00294 2.01313 2.02038 2.02722 2.04560 2.05360 2.05782 2.06733 2.08659 2.09156 2.10117 2.10698 2.12158 2.12450 2.13469 2.15118 2.15979 2.16916 2.18494 2.19286 2.20034 2.21996 2.24591 2.24732 2.25706 2.26630 2.28321 2.29583 2.30575 2.30795 2.31495 2.33972 2.36465 2.37283 2.37620 2.38909 2.40956 2.41229 2.41714 2.43548 2.44722 2.46110 2.47233 2.47851 2.48107 2.50073 2.50249 2.51566 2.51998 2.52949 2.55517 2.56022 2.57410 2.58275 2.58485 2.59863 2.60947 2.61122 2.63185 2.64887 2.65058 2.65745 2.67231 2.69468 2.71353 2.71700 2.72328 2.74085 2.74353 2.75473 2.75531 2.77007 2.79563 2.80201 2.81031 2.83228 2.85178 2.85660 2.87008 2.87994 2.89343 2.89943 2.91774 2.92582 2.95669 2.98237 2.98520 3.02120 3.03886 3.04930 3.06644 3.08144 3.13944 3.16357 3.19674 3.20268 3.21713 3.23944 3.24345 3.25120 3.28891 3.33749 3.35324 3.41531 3.42911 3.43192 3.43945 3.45937 3.48025 3.49170 3.50572 3.50900 3.54740 3.89554 3.93575 3.97062 4.06588 4.13010 4.15010 4.16785 4.17360 4.18677 4.23765 4.29935 4.35097 4.38497 4.44108 4.44982 4.47198 4.50804 4.55047 4.59010 4.65645 4.72517 4.79912 4.84611 4.91721 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 S O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.008940 -0.534164 -0.648602 -0.660711 -0.555251 -0.412914 -0.503975 -0.050375 -0.116472 -0.003943 -0.041309 0.577993 -0.302404 -0.301542 0.535792 0.590294 -0.332429 0.108580 -0.119028 -0.133564 -0.101922 -0.100617 -0.101645 0.293664 0.154071 0.113864 0.161548 0.121307 0.109687 0.119209 0.116824 0.115361 0.113954 0.147228 0.126938 0.099609 0.099840 0.102233 0.102590 0.101343 -1.00000 7.32306906e+00 -1.71040461e+00 3.20662431e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 18.6134 -4.3474 8.1504 20.7795 -239.9538 -158.3140 -153.0052 -6.0713 -29.6352 -7.5335 -56.1961 25.4437 30.7524 -6.0713 -29.6352 -7.5335 516.3118 -49.9411 31.5487 10.7621 -13.3066 130.3733 58.9401 4.3562 -5.3025 36.7008 -13565.0219 -1918.5470 -1087.9172 -153.0885 -974.0657 -36.8567 -38.4331 -118.6955 -20.3472 -2051.1187 -2178.7554 -485.7005 -20.5766 44.4522 -2.0699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1428.7160968 2.526E-9 9.813E-7 16.8360365,0.1585376,-16.9945741,6.6274551,-18.7621344,34.1791048 C01 [X(C16H17N2O4S1)] -2.8299319 2.3606426 -7.2975418 -0.000000610 0.000000186 0.000000717 0.000001294 -0.000001138 -0.000001923 0.000000687 0.000001579 0.000000713 0.000000125 0.000000612 0.000000295 0.000001869 0.000000268 -0.000001288 0.000000801 0.000000258 -0.000000659 0.000000388 -0.000000265 -0.000000743 0.000000676 0.000000931 0.000000300 -0.000001044 -0.000000314 0.000000398 0.000000162 -0.000000210 -0.000000212 0.000001285 0.000000034 -0.000000860 0.000000697 -0.000000365 -0.000001028 -0.000001571 0.000000006 0.000001287 -0.000001260 -0.000001373 -0.000000095 0.000000446 0.000000722 0.000000366 0.000001132 -0.000000438 -0.000001217 0.000000367 -0.000000763 -0.000000797 0.000000288 0.000000058 -0.000000204 0.000000900 0.000000493 -0.000000373 -0.000000616 -0.000000062 0.000000508 0.000000867 0.000001130 0.000000248 -0.000000898 0.000000598 0.000001104 -0.000000065 0.000001215 0.000001011 -0.000000011 -0.000000595 -0.000000413 0.000000980 0.000001347 0.000000323 0.000000120 -0.000000690 -0.000000597 0.000001832 0.000000604 -0.000000913 -0.000001297 0.000000670 0.000001535 -0.000002240 -0.000000338 0.000001566 -0.000001655 -0.000000482 0.000000937 -0.000001488 -0.000001807 -0.000000266 -0.000001954 -0.000001604 0.000000282 -0.000000840 -0.000001668 -0.000000660 0.000000729 -0.000001182 -0.000001552 -0.000000279 -0.000001270 -0.000000774 0.000001640 0.000000432 -0.000000966 -0.000001212 -0.000000494 0.000000605 0.000001400 0.000001563 0.000000143 -0.000001474 0.000000672 0.000001720 -0.000000170 0.000001677 0.000001482 316.2471999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;6;7;2;3;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9035,.3628,-.3838;.2986,3.1651,.2746;-2.3868,.04,3.1646;-.4003,-1.0454,3.2895;-3.1853,5.5858,-1.0918;-1.3154,1.706,1.2329;-2.5245,3.4143,-1.3111;-2.6784,1.8289,.7234;-1.2702,-.4528,.1359;-.7863,.358,1.4021;-2.27,3.1963,.0805;-.8283,2.7727,.5005;-1.5388,-1.9336,.4282;-.2526,-.3176,-1.0083;-1.2362,-.2709,2.761;-2.9842,4.6012,-1.8021;-3.2567,4.6204,-3.3074;-4.7451,4.571,-3.6079;-5.5669,5.6704,-3.3205;-5.3236,3.4237,-4.1647;-6.9355,5.6227,-3.5871;-6.6935,3.3749,-4.4341;-7.5036,4.4745,-4.146;-2.4075,2.6267,-1.9351;-3.4569,1.8387,1.4831;.3049,.4142,1.3842;-2.6428,4.062,.6317;-2.311,-2.0531,1.1899;-1.858,-2.4541,-.4799;-.6217,-2.4075,.7906;.6713,-.8454,-.7427;-.639,-.7579,-1.9323;.0004,.7268,-1.2076;-2.8272,5.5539,-3.6842;-2.7441,3.7944,-3.8079;-5.1278,6.56,-2.8799;-4.6981,2.5648,-4.3937;-7.5585,6.4834,-3.3614;-7.125,2.4784,-4.8698;-8.5683,4.4391,-4.3571; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 114 C1[X(C16H17N2O4S)] RB3LYP 6-31G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(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 0 316.2471999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;6;7;2;3;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9035,.3628,-.3838;.2986,3.1651,.2746;-2.3868,.04,3.1646;-.4003,-1.0454,3.2895;-3.1853,5.5858,-1.0918;-1.3154,1.706,1.2329;-2.5245,3.4143,-1.3111;-2.6784,1.8289,.7234;-1.2702,-.4528,.1359;-.7863,.358,1.4021;-2.27,3.1963,.0805;-.8283,2.7727,.5005;-1.5388,-1.9336,.4282;-.2526,-.3176,-1.0083;-1.2362,-.2709,2.761;-2.9842,4.6012,-1.8021;-3.2567,4.6204,-3.3074;-4.7451,4.571,-3.6079;-5.5669,5.6704,-3.3205;-5.3236,3.4237,-4.1647;-6.9355,5.6227,-3.5871;-6.6935,3.3749,-4.4341;-7.5036,4.4745,-4.146;-2.4075,2.6267,-1.9351;-3.4569,1.8387,1.4831;.3049,.4142,1.3842;-2.6428,4.062,.6317;-2.311,-2.0531,1.1899;-1.858,-2.4541,-.4799;-.6217,-2.4075,.7906;.6713,-.8454,-.7427;-.639,-.7579,-1.9323;.0004,.7268,-1.2076;-2.8272,5.5539,-3.6842;-2.7441,3.7944,-3.8079;-5.1278,6.56,-2.8799;-4.6981,2.5648,-4.3937;-7.5585,6.4834,-3.3614;-7.125,2.4784,-4.8698;-8.5683,4.4391,-4.3571; remark line goes here 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/g16/l101.exe) Structure from the checkpoint file: "mol.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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 8 9 12 15 15 16 8 10 12 11 16 24 11 25 10 13 14 15 26 12 27 28 29 30 31 32 33 17 18 34 35 19 20 21 36 22 37 23 38 23 39 40 1.8509 1.8981 1.2145 1.2583 1.2562 1.2306 1.4603 1.458 1.3825 1.4314 1.3642 1.0116 1.5652 1.0877 1.5795 1.533 1.5372 1.5635 1.0928 1.5603 1.0919 1.0912 1.0943 1.0941 1.0967 1.094 1.0929 1.5299 1.5192 1.0945 1.0935 1.4024 1.4004 1.3951 1.0856 1.397 1.0869 1.3977 1.0862 1.3959 1.0862 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 10 11 11 16 1 1 1 6 6 11 1 1 1 10 10 13 6 6 6 9 9 15 7 7 7 8 8 12 2 2 6 9 9 9 28 28 29 9 9 9 31 31 32 3 3 4 5 5 7 16 16 16 18 18 34 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 12 12 16 24 24 6 11 25 11 25 25 10 13 14 13 14 14 9 15 26 15 26 26 8 12 27 12 27 27 6 11 11 28 29 30 29 30 30 31 32 33 32 33 33 4 10 10 7 17 17 18 34 35 34 35 35 19 20 20 21 36 36 22 37 37 23 38 38 23 39 39 22 40 40 94.1246 117.1928 94.538 130.3129 122.8438 117.4215 119.6242 104.8084 118.5555 109.7447 88.4691 115.159 117.7553 105.2194 108.4488 109.1493 113.3712 110.408 110.0527 105.6893 111.6127 108.236 113.7068 108.613 108.8016 119.0779 117.8639 108.0151 83.8766 113.3458 113.2556 132.4359 136.0206 91.5192 111.2761 110.6326 109.5501 108.7119 108.3306 108.2586 109.5789 111.0627 111.9035 107.9606 108.002 108.2024 128.7453 116.2637 114.9736 122.9154 121.9205 115.1576 111.6396 106.2382 110.9402 110.1276 110.1294 107.6183 120.536 120.6676 118.7937 120.592 119.2475 120.1589 120.6896 119.5669 119.7428 120.2169 119.7224 120.0604 120.1192 119.7183 120.1625 119.5882 120.1974 120.2142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 9 9 9 8 8 8 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 16 16 16 24 24 24 11 11 24 24 1 1 1 6 6 6 25 25 25 1 1 1 13 13 13 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 13 13 13 6 6 9 9 26 26 7 7 8 8 27 27 5 5 5 7 7 7 16 16 34 34 35 35 17 17 20 20 17 17 19 19 18 18 36 36 18 18 37 37 19 19 38 38 20 20 39 39 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 16 16 16 16 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 11 25 10 13 14 1 11 25 1 11 25 9 15 26 9 15 26 2 11 2 11 8 12 27 8 12 27 5 17 5 17 7 12 27 7 12 27 7 12 27 6 15 26 6 15 26 6 15 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 2 6 2 6 2 6 18 34 35 18 34 35 19 20 19 20 19 20 21 36 21 36 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 8.6962 105.1505 -115.5047 11.7467 133.3568 -106.7439 -31.1961 -150.3753 89.4832 109.1952 -9.984 -130.1255 41.0252 -83.0637 157.2315 -82.5177 153.3934 33.6885 -168.3622 10.016 -36.4083 141.9699 139.2676 -121.762 8.1467 -36.8906 62.0798 -168.0115 1.7891 -177.2971 177.866 -1.2202 21.373 -97.194 150.0875 127.4271 8.8601 -103.8585 -114.7648 126.6682 13.9497 -29.0253 93.739 -144.9749 -147.3743 -24.6099 96.6761 88.6164 -148.6192 -27.3332 -56.6826 64.2808 -176.4466 59.7815 -179.2551 -59.9825 -176.0159 -55.0525 64.2201 -176.1938 -57.0046 64.0349 68.6114 -172.1994 -51.1599 -57.2886 61.9006 -177.06 34.6261 -146.7563 -84.8227 93.7949 153.9966 -27.3859 49.1665 -129.1097 168.9136 -9.3626 -78.2753 103.4484 -74.2024 45.8726 162.5518 104.8938 -135.0313 -18.352 69.9289 -109.4626 -47.8331 132.7754 -166.3661 14.2425 -179.534 0.0124 -0.1312 179.4151 179.6267 -0.6796 0.2248 179.9185 -0.0223 -179.8359 -179.5646 0.6219 -0.1651 179.7591 -179.8582 0.066 0.0847 -179.7514 179.8977 0.0615 0.0082 179.8442 -179.9157 -0.0796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00121 0.00187 0.00235 0.00325 0.00382 0.00410 0.00630 0.00719 0.01195 0.01419 0.01653 0.01736 0.01769 0.01901 0.02077 0.02367 0.02481 0.02501 0.02668 0.02802 0.02867 0.03457 0.03547 0.03892 0.04035 0.04183 0.04478 0.04535 0.04607 0.04627 0.04745 0.04855 0.05006 0.05280 0.05550 0.05853 0.06217 0.06408 0.07553 0.07706 0.07926 0.08138 0.09562 0.10343 0.10831 0.11390 0.11542 0.11936 0.12141 0.12334 0.12355 0.12624 0.12689 0.12822 0.13499 0.13823 0.14707 0.15272 0.15717 0.16170 0.16331 0.17237 0.17539 0.18429 0.18652 0.18921 0.18983 0.19341 0.19663 0.19948 0.20266 0.21560 0.22291 0.22532 0.22850 0.25609 0.26806 0.27336 0.29016 0.29523 0.30438 0.30561 0.33190 0.33408 0.33664 0.33865 0.33911 0.34058 0.34133 0.34260 0.34321 0.34534 0.34659 0.34708 0.35012 0.35392 0.35696 0.35929 0.35974 0.36153 0.36325 0.38113 0.41550 0.41882 0.45656 0.46580 0.46908 0.47047 0.50923 0.58240 0.75713 0.80083 0.83996 Angle between quadratic step and forces= 80.30 degrees. 1 2 0.00002969 0.00000000 0.00000000 0.00000000 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 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 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 3.49774 3.58695 2.29503 2.37785 2.37381 2.32542 2.75953 2.75518 2.61261 2.70491 2.57802 1.91167 2.95782 2.05552 2.98484 2.89701 2.90488 2.95463 2.06506 2.94846 2.06342 2.06212 2.06792 2.06753 2.07240 2.06744 2.06528 2.89109 2.87082 2.06823 2.06633 2.65015 2.64632 2.63636 2.05140 2.64001 2.05392 2.64119 2.05270 2.63781 2.05254 2.05223 1.64278 2.04540 1.65000 2.27439 2.14403 2.04939 2.08784 1.82925 2.06918 1.91541 1.54408 2.00990 2.05522 1.83642 1.89279 1.90502 1.97870 1.92698 1.92078 1.84463 1.94801 1.88907 1.98456 1.89565 1.89895 2.07830 2.05711 1.88522 1.46392 1.97826 1.97668 2.31144 2.37401 1.59731 1.94213 1.93090 1.91201 1.89738 1.89073 1.88947 1.91251 1.93841 1.95309 1.88427 1.88499 1.88849 2.24703 2.02918 2.00667 2.14528 2.12791 2.00988 1.94848 1.85421 1.93627 1.92209 1.92212 1.87829 2.10375 2.10605 2.07334 2.10473 2.08126 2.09717 2.10643 2.08684 2.08991 2.09818 2.08955 2.09545 2.09648 2.08948 2.09723 2.08721 2.09784 2.09813 0.15178 1.83522 -2.01594 0.20502 2.32752 -1.86303 -0.54448 -2.62454 1.56178 1.90582 -0.17425 -2.27112 0.71603 -1.44974 2.74421 -1.44021 2.67722 0.58798 -2.93847 0.17481 -0.63544 2.47784 2.43068 -2.12515 0.14219 -0.64386 1.08350 -2.93235 0.03123 -3.09442 3.10435 -0.02130 0.37303 -1.69635 2.61952 2.22402 0.15464 -1.81267 -2.00302 2.21078 0.24347 -0.50659 1.63605 -2.53029 -2.57217 -0.42952 1.68732 1.54665 -2.59390 -0.47705 -0.98930 1.12191 -3.07957 1.04338 -3.12859 -1.04689 -3.07206 -0.96085 1.12085 -3.07516 -0.99492 1.11762 1.19749 -3.00545 -0.89291 -0.99988 1.08037 -3.09028 0.60434 -2.56138 -1.48043 1.63703 2.68775 -0.47797 0.85812 -2.25339 2.94810 -0.16341 -1.36616 1.80552 -1.29508 0.80063 2.83706 1.83074 -2.35674 -0.32030 1.22049 -1.91048 -0.83484 2.31737 -2.90364 0.24858 -3.13346 0.00022 -0.00229 3.13139 3.13508 -0.01186 0.00392 3.14017 -0.00039 -3.13873 -3.13399 0.01085 -0.00288 3.13739 -3.13912 0.00115 0.00148 -3.13725 3.13981 0.00107 0.00014 3.13887 -3.14012 -0.00139 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 0.00000 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 0.00000 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 -0.00000 -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 -0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 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0.00003 0.00003 0.00003 0.00003 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 3.49775 3.58695 2.29503 2.37785 2.37380 2.32542 2.75953 2.75518 2.61261 2.70491 2.57802 1.91167 2.95782 2.05552 2.98484 2.89701 2.90488 2.95463 2.06506 2.94846 2.06342 2.06212 2.06792 2.06753 2.07240 2.06744 2.06527 2.89109 2.87082 2.06823 2.06633 2.65015 2.64632 2.63636 2.05140 2.64001 2.05392 2.64119 2.05270 2.63781 2.05254 2.05223 1.64278 2.04540 1.65000 2.27439 2.14403 2.04939 2.08784 1.82925 2.06918 1.91541 1.54408 2.00990 2.05522 1.83642 1.89279 1.90502 1.97870 1.92698 1.92078 1.84463 1.94801 1.88908 1.98456 1.89566 1.89895 2.07830 2.05711 1.88522 1.46392 1.97826 1.97668 2.31144 2.37401 1.59731 1.94213 1.93090 1.91201 1.89738 1.89073 1.88947 1.91251 1.93841 1.95309 1.88427 1.88499 1.88849 2.24703 2.02918 2.00667 2.14528 2.12791 2.00988 1.94848 1.85421 1.93627 1.92209 1.92212 1.87829 2.10375 2.10605 2.07334 2.10473 2.08126 2.09717 2.10643 2.08684 2.08991 2.09818 2.08955 2.09545 2.09648 2.08948 2.09723 2.08721 2.09784 2.09813 0.15178 1.83522 -2.01594 0.20502 2.32752 -1.86303 -0.54448 -2.62455 1.56177 1.90582 -0.17425 -2.27112 0.71603 -1.44973 2.74421 -1.44020 2.67722 0.58798 -2.93847 0.17481 -0.63544 2.47784 2.43068 -2.12514 0.14219 -0.64387 1.08349 -2.93236 0.03122 -3.09442 3.10436 -0.02129 0.37303 -1.69635 2.61952 2.22402 0.15464 -1.81267 -2.00302 2.21078 0.24347 -0.50659 1.63605 -2.53029 -2.57217 -0.42953 1.68732 1.54665 -2.59390 -0.47706 -0.98930 1.12191 -3.07958 1.04338 -3.12859 -1.04690 -3.07206 -0.96085 1.12085 -3.07516 -0.99492 1.11762 1.19749 -3.00545 -0.89291 -0.99988 1.08037 -3.09028 0.60434 -2.56138 -1.48043 1.63703 2.68775 -0.47797 0.85812 -2.25339 2.94810 -0.16341 -1.36616 1.80552 -1.29506 0.80065 2.83708 1.83076 -2.35672 -0.32028 1.22052 -1.91045 -0.83482 2.31740 -2.90361 0.24861 -3.13346 0.00022 -0.00229 3.13139 3.13508 -0.01186 0.00392 3.14017 -0.00039 -3.13873 -3.13399 0.01085 -0.00288 3.13739 -3.13912 0.00115 0.00148 -3.13725 3.13981 0.00107 0.00014 3.13887 -3.14012 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000138 0.000030 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.312142e-12 6-31G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 434 A 434 A 434 787 434 88 88 2055.1280646030 40 40 40 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= 4 PCM UFF Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.305811 0.000000 3.600248 5.032861 0.000000 4.662833 5.225605 2.267109 0.000000 5.278258 4.456904 7.036314 8.421668 0.000000 2.634384 2.377455 2.766742 3.554911 4.894201 0.000000 3.211718 3.247551 5.606788 6.750313 2.280325 3.294245 0.000000 1.850926 3.293850 3.040428 4.476143 4.203122 1.460279 2.583873 0.000000 1.898133 3.945884 3.265337 3.324645 6.452839 2.421990 4.315277 2.744854 0.000000 2.769812 3.213747 2.401890 2.383483 6.269295 1.457977 4.441127 2.490784 1.579508 0.000000 2.940320 2.576131 4.414408 5.637849 2.814550 2.111912 1.431379 1.565210 3.783991 3.464643 0.000000 3.300919 1.214478 4.122324 4.747581 4.000539 1.382534 2.563362 2.088846 3.276000 2.577840 1.560256 0.000000 2.791920 5.421854 3.478771 3.205065 7.846100 3.734181 5.709304 3.942291 1.533033 2.601181 5.193340 4.760144 0.000000 2.807159 3.752183 4.700563 4.361520 6.592174 3.201146 4.379515 3.672927 1.537196 2.559517 4.195542 3.486789 2.515796 0.000000 3.615349 4.510467 1.258302 1.256164 7.276226 2.499917 5.641107 3.261977 2.631594 1.563523 4.502777 3.813084 2.880617 3.895781 0.000000 4.470124 4.141495 6.769699 8.030261 1.230561 4.514222 1.364228 3.762638 5.677725 5.753453 2.455216 3.646035 7.054508 5.682079 6.900320 0.000000 5.176856 5.252542 7.976424 9.153159 2.417793 5.733849 2.444632 4.937089 6.445190 6.815472 3.805242 4.879746 7.736958 6.220500 8.051891 1.529898 0.000000 5.612095 6.518392 8.482822 9.899293 3.129492 6.588229 3.397708 5.527326 7.164472 7.649946 4.649803 5.954393 8.299357 7.130104 8.736091 2.522425 1.519170 0.000000 6.624866 7.321616 9.158108 10.746565 3.262938 7.384157 4.287669 6.281293 8.240283 8.566159 5.343986 6.741815 9.386063 8.333307 9.541427 3.181077 2.537619 1.402399 0.000000 5.433367 7.168244 8.590263 9.988856 4.323191 6.939065 3.997281 5.782280 7.067701 7.808641 5.234346 6.511246 8.007429 7.048027 8.849969 3.527220 2.537543 1.400375 2.412387 0.000000 7.361023 8.560659 9.871280 11.595693 4.504692 8.376076 5.432676 7.148211 9.103175 9.509031 6.411388 7.882225 10.116470 9.305786 10.368914 4.454470 3.823073 2.429902 1.395099 2.787022 0.000000 6.312089 8.432456 9.349317 10.899470 5.326078 7.989059 5.209193 6.716563 8.059082 8.835075 6.323111 7.688615 8.853943 8.176545 9.738769 4.710672 3.825235 2.430999 2.789019 1.397032 2.414232 0.000000 7.226436 9.062630 9.964470 11.671031 5.404754 8.653984 5.826861 7.348036 9.025977 9.635829 6.847493 8.309433 9.877474 9.240463 10.464471 5.092645 4.331364 2.812217 2.421238 2.420175 1.397659 1.395870 0.000000 2.788864 3.534920 5.718178 6.693995 3.173632 3.475113 1.011612 2.788806 3.881467 4.348782 2.099025 2.906444 5.209173 3.764477 5.641001 2.061272 2.565044 3.470295 4.600586 3.756334 5.675178 5.017471 5.854307 0.000000 2.443238 4.162139 2.684725 4.574245 4.554592 2.160124 3.340493 1.087735 3.441977 3.054654 2.284464 2.957552 4.361352 4.596021 3.318834 4.318204 5.543153 5.919743 6.496832 6.155848 7.219850 6.917312 7.416865 3.661360 0.000000 3.663614 2.966293 3.248856 2.501634 6.712454 2.077748 4.926531 3.367175 2.188802 1.092785 4.008708 2.761793 3.134523 2.563229 2.177181 6.204968 7.238003 8.228157 9.178258 8.457378 10.211050 9.570605 10.394323 4.823875 4.023662 0.000000 3.844931 3.095766 4.760014 6.178895 2.363577 2.770253 2.051308 2.235332 4.744862 4.214256 1.091917 2.229802 6.099786 5.251997 5.028597 2.516053 4.025561 4.759548 5.172778 5.531735 6.217839 6.522541 6.828204 2.950210 2.516123 4.749944 0.000000 2.943464 5.905725 2.878534 3.012387 8.020127 3.888951 6.016035 3.927100 2.180602 2.860612 5.365462 5.095266 1.091228 3.475783 2.607572 7.326966 8.102836 8.533605 9.518242 8.230591 10.154948 8.960980 9.901718 5.628065 4.067515 3.601122 6.149500 0.000000 3.006224 6.065992 4.447764 4.279966 8.171642 4.531556 5.964345 4.523842 2.174844 3.549450 5.693059 5.416751 1.094294 2.724199 3.956819 7.265935 7.745993 8.214124 9.371908 7.754767 10.033445 8.543727 9.660150 5.313584 4.983753 4.047239 6.656724 1.776072 0.000000 3.776235 5.671593 3.839460 2.854651 8.602716 4.194943 6.475372 4.709659 2.160964 2.837048 5.884127 5.192375 1.094091 2.782041 2.970685 7.837372 8.551490 9.222133 10.325105 8.981347 11.113544 9.879262 10.912897 5.996745 5.152407 3.028636 6.779706 1.771660 1.773339 0.000000 3.790462 4.154253 5.040098 4.177015 7.506939 3.789384 5.355459 4.530046 2.166907 2.858810 5.065945 4.109098 2.727609 1.096667 4.030454 6.644539 7.202909 8.178217 9.381648 8.116227 10.382149 9.256205 10.330159 4.791236 5.403676 2.498862 6.079031 3.753365 3.009064 2.542241 0.000000 2.963388 4.597800 5.446912 5.235133 6.887093 4.067759 4.620442 4.231205 2.183739 3.519201 4.727277 4.291802 2.786276 1.094043 4.756072 5.851241 6.137613 6.932882 8.217947 6.664434 9.115698 7.745730 8.910749 3.818812 5.132915 3.641904 5.815577 3.771048 2.544046 3.183545 1.771880 0.000000 3.040326 2.869031 5.028515 4.850303 5.811295 2.940420 3.688963 3.481240 2.193359 2.750502 3.593353 2.791070 3.481721 1.092896 4.274837 4.926672 5.493479 6.561903 7.739396 6.660486 8.816900 7.888658 8.887586 3.152259 4.519760 2.628254 4.636058 4.337991 3.755159 3.768712 1.771417 1.771539 0.000000 6.151944 5.581184 8.803587 9.903244 2.617235 6.424189 3.209593 5.772827 7.286864 7.552051 4.476870 5.407709 8.639090 6.947192 8.831799 2.115387 1.094458 2.156387 2.766195 3.316699 4.109987 4.500960 4.821539 3.435730 6.395327 7.868657 4.570230 9.049303 8.679592 9.395285 7.864006 6.906287 6.117999 0.000000 4.850401 5.130430 7.927110 8.904568 3.283417 5.640281 2.535169 4.939735 5.980406 6.541128 3.962664 4.824654 7.225446 5.563637 7.870918 2.175313 1.093457 2.155659 3.424192 2.630289 4.578089 4.020694 4.819744 2.232608 5.685728 6.905105 4.448844 7.704501 7.134782 8.007130 6.525951 5.354761 4.868696 1.765768 0.000000 7.041602 7.136025 9.303769 10.874486 2.814282 7.416993 4.374260 6.431796 8.553158 8.697695 5.314732 6.652647 9.796199 8.635518 9.676075 3.097395 2.728668 2.152386 1.085553 3.394967 2.155562 3.874550 3.405428 4.874822 6.642218 9.244931 4.974643 9.933973 9.884671 10.686139 9.645578 8.637123 7.944912 2.636651 3.767202 0.000000 4.914162 6.864444 8.297238 9.515067 4.724134 6.621106 3.866360 5.550315 6.432233 7.332348 5.129640 6.242779 7.312079 6.287389 8.438913 3.714937 2.735554 2.155101 3.398713 1.086890 3.873904 2.153979 3.402854 3.360881 6.050147 7.939705 5.632123 7.628874 6.969450 8.259345 7.334095 5.794406 5.966983 3.596965 2.381837 4.293958 0.000000 8.245992 9.271738 10.528588 12.335163 5.008160 9.105323 6.242088 7.884508 9.994197 10.299189 7.114750 8.601113 11.020048 10.255027 11.093891 5.186309 4.688113 3.410772 2.151490 3.873252 1.086243 3.400267 2.157393 6.590955 7.865426 11.008550 6.780237 11.005504 10.985308 12.016831 11.326815 10.117196 9.742332 4.832491 5.532459 2.479064 4.960136 0.000000 6.513158 9.057969 9.640914 11.145085 6.280989 8.461170 5.891098 7.174866 8.241807 9.165796 6.970818 8.281061 8.873480 8.364102 10.023218 5.573454 4.689687 3.411091 3.875154 2.153111 3.401150 1.086156 2.156794 5.557829 7.363647 9.928572 7.270832 8.968197 8.446395 9.909777 9.426665 7.821161 8.200641 5.416217 4.695945 4.960681 2.474693 4.301571 0.000000 8.030838 10.084577 10.683605 12.460648 6.399559 9.556342 6.845163 8.204700 9.868178 10.506392 7.804250 9.288822 10.626568 10.148501 11.252177 6.143013 5.417355 3.898204 3.405698 3.405386 2.158640 2.157206 1.085992 6.863446 8.185176 11.309154 7.755169 10.586429 10.371988 11.684316 11.241009 9.785871 9.855120 5.886906 5.885476 4.303168 4.300392 2.488007 2.488122 0.000000 C16H17N2O4S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2471999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;6;7;2;3;4;5;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2452,-1.4065,-.0044;-1.7485,2.7277,1.0888;-3.8583,-.3819,-2.2591;-5.6454,-.14,-.8853;2.3805,2.3897,-.5547;-2.3017,.9715,-.4153;.8883,.9587,.4072;-1.1819,.1919,-.9356;-2.9218,-1.0288,.8014;-3.4771,.2334,.0311;-.218,1.3158,-.428;-1.5018,1.8737,.2613;-3.8157,-2.2666,.6645;-2.7042,-.6974,2.2866;-4.4205,-.124,-1.1634;2.1266,1.5152,.2729;3.1955,.9583,1.2153;4.1566,.0335,.4881;5.0702,.5457,-.4445;4.1384,-1.3463,.7267;5.9467,-.3038,-1.12;5.0168,-2.1981,.0526;5.9236,-1.6792,-.873;.7426,.2197,1.0825;-1.2124,-.0044,-2.005;-4.0261,.86,.7383;.1561,1.9586,-1.2274;-3.9264,-2.5616,-.3802;-3.3971,-3.1084,1.2245;-4.8091,-2.0472,1.0672;-3.6741,-.5444,2.775;-2.1927,-1.5161,2.8013;-2.1123,.2118,2.419;3.7341,1.8242,1.6128;2.738,.4366,2.0604;5.0841,1.613,-.6422;3.4363,-1.7566,1.4479;6.6504,.1085,-1.8375;4.9917,-3.2654,.2527;6.6089,-2.3397,-1.3961; 0.5129228 0.1135616 0.1057534 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= 434 RedAO= T EigKep= 4.73D-04 NBF= 434 NBsUse= 434 1.00D-06 EigRej= -1.00D+00 NBFU= 434 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= 428 428 428 428 428 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1428.71609681087 -1428.71609681 1 1.417949849567e+03 -7.478978774155e+03 2.577184763174e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589530718 LenY= 8589341921 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12082 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. 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= 650000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=0 IntGTp=1. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.04D-14 1.00D-09 XBig12= 2.03D+02 4.54D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.04D-14 1.00D-09 XBig12= 3.36D+01 1.65D+00. 120 vectors produced by pass 2 Test12= 3.04D-14 1.00D-09 XBig12= 3.06D-01 7.54D-02. 120 vectors produced by pass 3 Test12= 3.04D-14 1.00D-09 XBig12= 1.41D-03 3.23D-03. 120 vectors produced by pass 4 Test12= 3.04D-14 1.00D-09 XBig12= 2.63D-06 1.36D-04. 99 vectors produced by pass 5 Test12= 3.04D-14 1.00D-09 XBig12= 2.96D-09 4.45D-06. 24 vectors produced by pass 6 Test12= 3.04D-14 1.00D-09 XBig12= 2.97D-12 1.57D-07. 3 vectors produced by pass 7 Test12= 3.04D-14 1.00D-09 XBig12= 3.36D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.50D-15 Solved reduced A of dimension 726 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.293 1.866 273.377 -45.760 -4.070 218.972 321.956 0.127 330.449 -62.582 -3.636 272.322 (Enter /usr/local/g16/l716.exe) PT24961.600S 2021-10-18T01:43:01.000 -88.87138 -19.13763 -19.12235 -19.05909 -19.05792 -14.37115 -14.36415 -10.29716 -10.29494 -10.25187 -10.24490 -10.24101 -10.23508 -10.21556 -10.20322 -10.20047 -10.19080 -10.19053 -10.19018 -10.18943 -10.18821 -10.17830 -10.17540 -7.93254 -5.89738 -5.89410 -5.88749 -1.05123 -1.03903 -0.99432 -0.97456 -0.92811 -0.90411 -0.85677 -0.82362 -0.78723 -0.76700 -0.74366 -0.72597 -0.70946 -0.68776 -0.66659 -0.62321 -0.60462 -0.59971 -0.58565 -0.56228 -0.54151 -0.51299 -0.50717 -0.49811 -0.48496 -0.47705 -0.47129 -0.45933 -0.45170 -0.44714 -0.43508 -0.43104 -0.42183 -0.41827 -0.41201 -0.40744 -0.39715 -0.39074 -0.39046 -0.38074 -0.37711 -0.37430 -0.36958 -0.36024 -0.35661 -0.35063 -0.34359 -0.33946 -0.33885 -0.33533 -0.30867 -0.28851 -0.26811 -0.26130 -0.25324 -0.24983 -0.24179 -0.23069 -0.21883 -0.20424 -0.20108 -0.01009 -0.00303 0.00162 0.01369 0.02685 0.05655 0.07875 0.08368 0.10237 0.11073 0.12673 0.13618 0.14201 0.14293 0.15098 0.15526 0.16036 0.16430 0.16523 0.16598 0.17332 0.17819 0.18359 0.19119 0.19409 0.19777 0.20146 0.20895 0.22260 0.23759 0.24740 0.25818 0.26439 0.27685 0.28271 0.29684 0.30522 0.31035 0.31777 0.32976 0.33770 0.34260 0.36197 0.36939 0.37535 0.39676 0.40654 0.41250 0.44185 0.45838 0.47051 0.49443 0.50569 0.51553 0.51846 0.52073 0.52760 0.53216 0.54236 0.54665 0.55289 0.55648 0.56124 0.57476 0.58808 0.59424 0.59464 0.59697 0.59984 0.60474 0.61104 0.61822 0.62329 0.62566 0.64199 0.64601 0.65358 0.65883 0.67452 0.67782 0.69170 0.70013 0.70927 0.71747 0.72039 0.73579 0.74678 0.75126 0.75839 0.76908 0.78641 0.79695 0.80046 0.80491 0.80937 0.82207 0.82317 0.82863 0.83932 0.84309 0.84402 0.85046 0.85390 0.86488 0.87261 0.87660 0.88489 0.88976 0.89636 0.90363 0.91062 0.91210 0.92279 0.92999 0.93742 0.94066 0.94287 0.95184 0.96258 0.96712 0.97788 0.99037 0.99217 0.99885 1.01263 1.02468 1.03610 1.04769 1.06316 1.06712 1.08058 1.08587 1.10862 1.11419 1.12605 1.13653 1.14362 1.15024 1.16211 1.16615 1.17390 1.19231 1.21165 1.24388 1.24927 1.25843 1.29112 1.29804 1.31282 1.33214 1.34444 1.34886 1.38481 1.40000 1.40518 1.40910 1.41580 1.41788 1.43211 1.43689 1.45410 1.46838 1.48089 1.49284 1.51774 1.52459 1.55510 1.56325 1.61404 1.62223 1.62408 1.64384 1.66586 1.68679 1.70250 1.71918 1.72969 1.75124 1.75458 1.76204 1.78310 1.79588 1.79816 1.81400 1.81613 1.82640 1.83176 1.83674 1.84850 1.85814 1.86614 1.87177 1.87736 1.88043 1.88994 1.89835 1.90319 1.91047 1.91325 1.92501 1.92599 1.93642 1.94955 1.96395 1.96579 1.97151 1.97532 1.97965 1.99242 2.00294 2.01313 2.02038 2.02722 2.04560 2.05360 2.05782 2.06733 2.08659 2.09156 2.10117 2.10698 2.12158 2.12450 2.13469 2.15118 2.15979 2.16916 2.18494 2.19286 2.20034 2.21996 2.24591 2.24732 2.25706 2.26630 2.28321 2.29583 2.30575 2.30795 2.31495 2.33972 2.36465 2.37283 2.37620 2.38909 2.40956 2.41229 2.41714 2.43548 2.44722 2.46110 2.47233 2.47851 2.48107 2.50073 2.50249 2.51566 2.51998 2.52949 2.55517 2.56022 2.57410 2.58275 2.58485 2.59863 2.60947 2.61122 2.63185 2.64887 2.65058 2.65745 2.67231 2.69468 2.71353 2.71700 2.72328 2.74085 2.74353 2.75473 2.75531 2.77007 2.79563 2.80201 2.81031 2.83228 2.85178 2.85660 2.87008 2.87994 2.89343 2.89943 2.91774 2.92582 2.95669 2.98237 2.98520 3.02120 3.03886 3.04930 3.06644 3.08144 3.13944 3.16357 3.19674 3.20268 3.21713 3.23944 3.24345 3.25120 3.28891 3.33749 3.35324 3.41531 3.42911 3.43192 3.43945 3.45937 3.48025 3.49170 3.50572 3.50900 3.54740 3.89554 3.93575 3.97062 4.06588 4.13010 4.15010 4.16785 4.17360 4.18677 4.23765 4.29935 4.35097 4.38497 4.44108 4.44982 4.47198 4.50804 4.55047 4.59010 4.65645 4.72517 4.79912 4.84611 4.91721 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 S O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.008940 -0.534165 -0.648602 -0.660710 -0.555252 -0.412913 -0.503975 -0.050376 -0.116473 -0.003943 -0.041309 0.577994 -0.302404 -0.301542 0.535792 0.590295 -0.332429 0.108580 -0.119029 -0.133562 -0.101922 -0.100617 -0.101645 0.293664 0.154071 0.113864 0.161548 0.121307 0.109687 0.119209 0.116824 0.115361 0.113954 0.147228 0.126938 0.099609 0.099840 0.102233 0.102590 0.101343 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O N N C C C C C C C C C C C C C C C C 0.008940 -0.534165 -0.648602 -0.660710 -0.555252 -0.412913 -0.210311 0.103695 -0.116473 0.109920 0.120238 0.577994 0.047799 0.044598 0.535792 0.590295 -0.058263 0.108580 -0.019420 -0.033723 0.000311 0.001973 -0.000302 -1.00000 7.32306559e+00 -1.71040513e+00 3.20662684e+00 2.96293216e+02 1.86634736e+00 2.73377353e+02 -4.57602551e+01 -4.06975975e+00 2.18972343e+02 -5.7189 -0.0018 -0.0016 0.0016 3.2701 8.3759 9.0208 20.6852 27.1501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7296 20.6583 27.0846 31.6779 49.8357 62.1449 77.2493 98.7003 110.2939 123.8801 153.7046 197.9784 202.8148 225.9087 242.2717 271.9517 280.4868 286.7425 301.4628 323.5126 325.6621 357.3796 394.4400 403.7404 417.2543 457.8796 482.4276 494.3470 502.0640 528.5892 563.0532 566.6915 593.6853 625.0380 634.8279 652.2481 708.6241 713.1430 735.4812 755.0800 759.0046 781.4668 807.6499 856.1947 861.4913 877.9595 897.1358 923.6581 927.0091 933.9383 949.4994 956.2424 962.3376 978.0179 994.5522 1004.2858 1014.4841 1015.1631 1036.2468 1054.2645 1103.0808 1121.6873 1142.4406 1145.1242 1174.5865 1177.8948 1181.5768 1203.8060 1204.5924 1209.7050 1218.7661 1223.6126 1272.0520 1282.9235 1286.1811 1316.7138 1323.4441 1344.2284 1354.3313 1359.4859 1374.6441 1396.6211 1410.1427 1430.5189 1479.9843 1490.3261 1491.1691 1494.0165 1503.6127 1510.8964 1535.8383 1550.7272 1637.5224 1656.1079 1715.6778 1741.1828 1830.7394 3038.9358 3053.5324 3068.0413 3105.9437 3110.0371 3119.5427 3123.1203 3125.9332 3134.9038 3149.4636 3159.4598 3177.7437 3183.8954 3192.8995 3201.6671 3209.0436 3610.8521 5.0888 4.4818 5.8329 7.8952 7.4867 8.5586 6.5779 6.5405 7.9798 7.0278 7.6172 4.1108 5.9187 3.0562 1.5642 3.2331 4.7923 2.7470 1.6484 2.8449 2.8386 4.0530 4.2983 3.0136 2.9553 5.6256 3.2503 4.8978 2.8444 4.3823 4.1921 2.5587 2.2257 4.1075 5.6191 4.8809 3.1186 3.3219 2.1425 5.0293 6.3558 3.3138 7.1369 3.7159 1.2605 4.7666 4.2469 3.4520 1.9278 2.1109 1.8919 2.0592 2.0885 1.3567 3.2814 1.2733 3.7316 5.4429 1.3976 2.2331 1.5921 3.1512 1.7953 1.6408 1.9774 1.9292 1.1017 1.1449 1.4237 2.3797 2.3815 2.3954 1.5087 1.4375 1.4595 1.6400 1.6272 2.3827 4.5666 2.1062 1.6112 6.7991 1.2400 1.2286 1.0500 1.1162 1.0461 2.1999 1.0532 1.0477 2.1997 1.9341 5.6385 5.6799 11.2749 8.8761 12.8371 1.0382 1.0362 1.0598 1.0891 1.0958 1.1054 1.1024 1.0844 1.1025 1.1022 1.0887 1.0861 1.0874 1.0916 1.0941 1.0980 1.0782 0.0002 0.0011 0.0025 0.0047 0.0110 0.0195 0.0231 0.0375 0.0572 0.0635 0.1060 0.0949 0.1434 0.0919 0.0541 0.1409 0.2221 0.1331 0.0883 0.1754 0.1774 0.3050 0.3940 0.2894 0.3032 0.6949 0.4457 0.7052 0.4224 0.7214 0.7830 0.4841 0.4622 0.9455 1.3342 1.2234 0.9227 0.9954 0.6828 1.6895 2.1573 1.1923 2.7429 1.6049 0.5512 2.1647 2.0139 1.7352 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