Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 438.33049999999974 -1 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;10;11;12;13;14;3;4;5;6;7;8;9;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5507,-.7005,-1.3226;3.37,-3.4506,-.1981;-.434,3.1574,1.269;-5.1992,-1.0287,-.7346;-3.5811,2.747,1.2959;-3.31,.98,2.7222;2.9007,1.6591,-2.3545;5.9553,.1978,.2075;-6.8105,-2.0441,.573;-1.4182,1.4384,-.0105;1.6183,1.2754,-.4262;5.02,1.0533,-.3913;3.9134,-1.3051,1.1376;3.8361,-3.2931,2.4153;-.8147,1.087,-1.283;.3882,1.949,-.8412;-.5171,2.3784,.3484;-2.5488,.8626,.4733;-3.0386,-.2853,-.0526;-2.3272,-1.0789,-1.1463;-4.3298,-.9414,.3745;-3.1804,1.5059,1.6351;2.7411,1.2058,-1.2326;3.8819,.4596,-.5905;3.7433,-.9426,-.1844;-6.4213,-1.6064,-.5013;3.444,-1.9679,-1.0568;-7.233,-1.6303,-1.7609;3.7401,-2.6036,1.2476;7.1624,.9219,.3883;1.6976,.8291,.4764;4.7435,-3.5492,2.7774;3,-3.5492,2.9207;-1.2925,1.4047,-2.2098;.9114,2.6081,-1.534;-2.8505,-.7512,-2.0446;-2.4382,-2.1046,-.7944;-4.8247,-.2784,1.0842;-4.1067,-1.9709,.6547;3.3079,-1.6916,-2.1024;-7.4209,-2.6636,-2.0525;-8.1823,-1.1223,-1.5911;-6.6861,-1.1223,-2.5553;7.3592,1.0399,1.4539;7.9854,.3778,-.0751;7.0697,1.9042,-.0751; g16 Output=mol.log NProcShared=64 Mem=800Mb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=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 7/30=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=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 7/30=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 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 5 6 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 23 24 25 26 27 28 28 28 30 30 30 15 20 27 29 17 21 26 22 22 23 12 30 26 15 17 18 16 23 31 24 25 29 29 32 33 16 34 17 35 19 22 20 21 36 37 38 39 24 25 27 28 40 41 42 43 44 45 46 1.8073 1.8249 1.715 1.7159 1.2088 1.4119 1.3717 1.3476 1.2146 1.2205 1.4019 1.4192 1.2236 1.4515 1.3507 1.3579 1.4626 1.3841 1.01 1.299 1.3813 1.3146 1.3595 1.01 1.01 1.5444 1.09 1.5553 1.09 1.3543 1.4706 1.5271 1.51 1.09 1.09 1.09 1.09 1.5068 1.4664 1.3791 1.4987 1.09 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 27 21 12 15 15 17 16 16 23 8 25 29 29 32 1 1 1 10 10 16 11 11 11 15 15 17 3 3 10 10 10 19 18 18 20 1 1 1 19 19 36 4 4 4 19 19 38 5 5 6 7 7 11 12 12 23 13 13 24 4 4 9 2 2 25 26 26 26 41 41 42 2 2 13 8 8 8 44 44 45 1 2 4 8 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 20 29 26 30 17 18 18 23 31 31 24 29 32 33 33 10 16 34 16 34 34 15 17 35 17 35 35 10 16 16 19 22 22 20 21 21 19 36 37 36 37 37 19 38 39 38 39 39 6 18 18 11 24 24 23 25 25 24 27 27 9 28 28 25 40 40 41 42 43 42 43 43 13 14 14 44 45 46 45 46 46 93.4837 89.1859 116.1688 108.0909 97.1257 123.7701 139.1042 122.691 121.5413 115.7677 111.7851 108.8481 120.0001 120.0 119.9998 108.6251 116.3924 109.4917 86.4413 119.509 114.958 118.6324 113.5575 93.1613 85.3849 121.9725 126.7682 134.163 136.0861 89.5959 121.4789 116.9743 121.4824 123.3739 124.5904 112.0317 114.5147 108.9925 108.9925 102.1418 102.1422 119.9998 109.3423 105.6357 105.6359 107.9446 107.9447 120.0003 126.3242 109.3743 124.3014 128.5313 118.4653 113.0033 120.1535 118.5142 121.3315 120.2884 115.9155 123.7962 125.6867 110.2611 124.0522 109.5958 133.9506 116.4536 109.4713 109.471 109.4713 109.4712 109.471 109.4715 116.4547 119.2453 124.3 109.4713 109.4714 109.471 109.471 109.4716 109.471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 15 15 15 29 29 27 27 26 26 26 21 21 30 12 12 12 17 17 17 18 18 18 15 15 18 18 15 15 17 17 23 23 23 31 31 31 16 16 31 31 8 8 29 29 25 25 32 32 33 33 1 1 1 10 10 10 34 34 34 11 11 15 15 35 35 10 10 22 22 10 10 19 19 18 18 18 21 21 21 18 18 18 20 20 20 7 7 11 11 12 12 23 23 13 13 24 24 4 4 4 9 9 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 15 15 15 20 20 20 27 27 29 29 21 21 21 26 26 12 30 30 30 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 23 23 23 23 24 24 25 25 29 29 29 29 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 28 10 16 34 19 36 37 25 40 13 14 19 38 39 9 28 24 44 45 46 1 16 34 1 16 34 3 16 3 16 19 22 19 22 15 17 35 15 17 35 7 24 7 24 23 25 24 27 2 14 2 13 2 13 11 17 35 11 17 35 11 17 35 3 10 3 10 3 10 20 21 20 21 5 6 5 6 1 36 37 1 36 37 4 38 39 4 38 39 12 25 12 25 13 27 13 27 2 40 2 40 41 42 43 41 42 43 60.9949 156.3957 -71.1242 -46.6927 66.9754 -160.3614 -0.005 179.9949 0.0099 -179.9851 179.996 -64.0711 64.0629 0.0066 179.9738 -179.9962 114.2737 -125.7264 -5.7267 126.3288 9.6474 -107.1339 -53.5974 -170.2788 72.9398 174.5818 -9.5605 -5.5119 170.3458 14.7709 -168.1067 -165.1173 12.0051 103.9662 -158.0999 -25.4063 -76.0338 21.9002 154.5937 -0.0101 -179.8881 179.9899 0.1118 -179.6815 -0.0145 -179.9968 0.0072 -0.0114 179.9833 99.6276 -80.3669 -80.3722 99.6333 -2.9999 -117.3785 111.5099 106.0482 -8.3303 -139.4419 -132.9275 112.6939 -18.4177 65.3635 -110.3519 -175.3446 8.94 -48.2709 136.0137 4.5725 -176.2166 -172.4202 6.7908 62.8909 -117.1308 -119.9869 59.9914 18.968 -98.6766 136.6129 -160.3313 82.0241 -42.6863 120.3167 5.865 -125.2312 -60.3941 -174.8459 54.058 59.7647 -119.8926 -120.3438 59.9988 60.3396 -119.6648 -119.9976 59.998 -0.0002 179.9999 -179.996 0.0041 116.3011 -123.6991 -3.6988 -63.7311 56.2687 176.269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 46 1.00e+00 60 F Berny optimization. local minimum Step number 53 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00136 0.00240 0.00255 0.00371 0.00410 0.00572 0.00626 0.00827 0.00906 0.01061 0.01221 0.01293 0.01406 0.01549 0.01592 0.01676 0.01945 0.01970 0.02030 0.02085 0.02238 0.02253 0.02375 0.02476 0.02998 0.03502 0.03633 0.03918 0.04362 0.04696 0.05011 0.05129 0.05525 0.06295 0.06664 0.06998 0.07119 0.07322 0.07451 0.07627 0.08323 0.08788 0.10334 0.10775 0.10887 0.11017 0.11702 0.12054 0.12714 0.13834 0.14981 0.15428 0.15980 0.16019 0.16049 0.16054 0.16153 0.16228 0.16685 0.16871 0.18122 0.21315 0.21647 0.22001 0.22220 0.22532 0.23038 0.23643 0.23902 0.24502 0.24674 0.24791 0.24992 0.25064 0.25151 0.25182 0.25299 0.25626 0.25885 0.26338 0.26697 0.27172 0.27356 0.29114 0.29482 0.30700 0.30879 0.31417 0.32460 0.32687 0.33095 0.33740 0.34623 0.34733 0.34775 0.34794 0.34795 0.34807 0.34813 0.34824 0.34834 0.34881 0.34955 0.35034 0.35422 0.35635 0.36969 0.37404 0.38008 0.40841 0.42191 0.42922 0.45816 0.46013 0.46100 0.46224 0.47439 0.48402 0.48426 0.49826 0.50391 0.51459 0.54773 0.56438 0.57363 0.60906 0.78514 0.93824 0.95377 0.95872 1.00228 -1.54458583e-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 R43 R44 R45 R46 R47 R48 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 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 3.46323 3.49007 3.29655 3.35597 2.28802 2.76794 2.54319 2.36871 2.37509 2.32021 2.59417 2.71355 2.30034 2.76008 2.61845 2.65680 2.70466 2.58666 1.91117 2.43907 2.62076 2.46784 2.58087 1.91240 1.90936 2.95487 2.06439 2.93908 2.06252 2.55862 2.93163 2.86958 2.83586 2.06901 2.06860 2.05581 2.07072 2.86290 2.80947 2.58262 2.85218 2.04117 2.06638 2.05875 2.06717 2.06648 2.06066 2.06649 1.62896 1.54152 2.02747 1.91159 1.66196 2.21793 2.32787 2.12468 2.08292 2.07484 1.97632 1.93071 1.99661 2.05637 1.99129 1.93273 2.05275 1.91278 1.53821 1.97650 2.02322 2.09756 2.04622 1.88109 1.47975 1.95657 1.98104 2.32944 2.36081 1.59181 2.07071 2.00408 2.20626 2.18087 2.11791 1.98432 2.02891 1.88947 1.82867 1.93517 1.91087 1.86107 1.87828 1.91862 1.87683 1.94686 1.94264 1.89928 2.25268 1.98876 2.04158 2.14349 2.13802 2.00158 1.97307 2.17763 2.13234 2.08658 2.03009 2.16652 2.15711 1.94059 2.18548 1.91949 2.11143 2.25199 1.92263 1.91463 1.91767 1.91851 1.87538 1.91469 2.00280 2.10964 2.16928 1.93287 1.83627 1.93276 1.92054 1.91859 1.92145 0.95616 2.68637 -1.23671 -0.81608 1.37479 -2.92749 0.01553 3.13441 -0.01097 -3.09684 3.00640 -1.15326 0.91186 -0.00250 3.13522 -3.13741 1.09256 -3.11609 -1.04054 1.96386 -0.11164 -2.16270 -0.81105 -2.88655 1.34557 -2.98255 0.11221 -0.24542 2.84934 0.20977 -2.86612 -2.41835 0.78894 2.17891 -2.35137 -0.09108 -1.00434 0.74857 3.00886 -0.02335 3.10386 -3.12347 0.00373 -3.11439 0.04543 -3.13019 0.01000 0.00299 3.08670 -2.89896 0.30388 -0.48586 2.71699 0.20569 -1.86416 2.44196 2.16927 0.09942 -1.87764 -2.10614 2.10719 0.13013 0.86993 -2.22337 2.98852 -0.10478 -1.34236 1.84753 0.01665 -3.11035 3.08413 -0.04287 0.70786 -2.45139 -2.36207 0.76186 0.41675 -1.75079 2.48374 -2.73845 1.37720 -0.67146 2.09507 -0.01077 -2.13578 -1.03346 -3.13931 1.01887 0.15461 -3.00468 -2.97265 0.15126 1.03388 -2.10620 -2.08790 1.05521 -0.01811 -3.13463 3.12201 0.00548 0.99504 3.10917 -1.06777 -2.15050 -0.03637 2.06987 -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 -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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0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.46323 3.49007 3.29655 3.35597 2.28802 2.76794 2.54319 2.36871 2.37509 2.32021 2.59417 2.71355 2.30034 2.76008 2.61845 2.65680 2.70466 2.58666 1.91117 2.43907 2.62076 2.46784 2.58087 1.91240 1.90936 2.95487 2.06439 2.93908 2.06252 2.55862 2.93163 2.86958 2.83586 2.06901 2.06860 2.05581 2.07072 2.86290 2.80947 2.58262 2.85218 2.04117 2.06638 2.05875 2.06717 2.06648 2.06066 2.06649 1.62896 1.54152 2.02747 1.91159 1.66196 2.21793 2.32787 2.12468 2.08292 2.07484 1.97632 1.93071 1.99661 2.05637 1.99129 1.93273 2.05275 1.91278 1.53821 1.97650 2.02322 2.09756 2.04622 1.88109 1.47975 1.95657 1.98104 2.32944 2.36081 1.59181 2.07071 2.00408 2.20626 2.18087 2.11791 1.98432 2.02891 1.88947 1.82867 1.93517 1.91087 1.86107 1.87828 1.91862 1.87683 1.94686 1.94264 1.89928 2.25268 1.98876 2.04158 2.14349 2.13802 2.00158 1.97307 2.17763 2.13234 2.08658 2.03009 2.16652 2.15711 1.94059 2.18548 1.91949 2.11143 2.25199 1.92263 1.91463 1.91767 1.91851 1.87538 1.91469 2.00280 2.10964 2.16928 1.93287 1.83627 1.93276 1.92054 1.91859 1.92145 0.95616 2.68637 -1.23671 -0.81608 1.37479 -2.92749 0.01553 3.13441 -0.01097 -3.09684 3.00639 -1.15327 0.91185 -0.00250 3.13522 -3.13741 1.09256 -3.11609 -1.04054 1.96386 -0.11164 -2.16270 -0.81105 -2.88655 1.34557 -2.98255 0.11221 -0.24542 2.84934 0.20977 -2.86612 -2.41835 0.78894 2.17891 -2.35137 -0.09108 -1.00434 0.74857 3.00885 -0.02335 3.10385 -3.12347 0.00373 -3.11439 0.04543 -3.13019 0.01000 0.00299 3.08670 -2.89896 0.30388 -0.48586 2.71699 0.20569 -1.86416 2.44196 2.16927 0.09942 -1.87764 -2.10614 2.10719 0.13013 0.86993 -2.22337 2.98852 -0.10478 -1.34236 1.84753 0.01665 -3.11035 3.08413 -0.04287 0.70786 -2.45139 -2.36207 0.76186 0.41675 -1.75079 2.48374 -2.73845 1.37720 -0.67146 2.09507 -0.01077 -2.13578 -1.03346 -3.13931 1.01887 0.15460 -3.00468 -2.97265 0.15125 1.03388 -2.10620 -2.08790 1.05521 -0.01811 -3.13463 3.12201 0.00548 0.99502 3.10915 -1.06779 -2.15051 -0.03638 2.06986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000044 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.174412e-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 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 5 6 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 23 24 25 26 27 28 28 28 30 30 30 15 20 27 29 17 21 26 22 22 23 12 30 26 15 17 18 16 23 31 24 25 29 29 32 33 16 34 17 35 19 22 20 21 36 37 38 39 24 25 27 28 40 41 42 43 44 45 46 1.8327 1.8469 1.7445 1.7759 1.2108 1.4647 1.3458 1.2535 1.2568 1.2278 1.3728 1.4359 1.2173 1.4606 1.3856 1.4059 1.4312 1.3688 1.0113 1.2907 1.3868 1.3059 1.3657 1.012 1.0104 1.5636 1.0924 1.5553 1.0914 1.354 1.5514 1.5185 1.5007 1.0949 1.0947 1.0879 1.0958 1.515 1.4867 1.3667 1.5093 1.0801 1.0935 1.0894 1.0939 1.0935 1.0905 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 27 21 12 15 15 17 16 16 23 8 25 29 29 32 1 1 1 10 10 16 11 11 11 15 15 17 3 3 10 10 10 19 18 18 20 1 1 1 19 19 36 4 4 4 19 19 38 5 5 6 7 7 11 12 12 23 13 13 24 4 4 9 2 2 25 26 26 26 41 41 42 2 2 13 8 8 8 44 44 45 1 2 4 8 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 20 29 26 30 17 18 18 23 31 31 24 29 32 33 33 10 16 34 16 34 34 15 17 35 17 35 35 10 16 16 19 22 22 20 21 21 19 36 37 36 37 37 19 38 39 38 39 39 6 18 18 11 24 24 23 25 25 24 27 27 9 28 28 25 40 40 41 42 43 42 43 43 13 14 14 44 45 46 45 46 46 93.3323 88.3226 116.1653 109.5262 95.2236 127.0779 133.3771 121.7353 119.3428 118.8798 113.2351 110.6214 114.3971 117.8216 114.0928 110.7372 117.614 109.5942 88.133 113.2451 115.9217 120.1815 117.2395 107.7783 84.7836 112.1035 113.5052 133.4671 135.2642 91.204 118.643 114.8251 126.4094 124.9548 121.3473 113.6933 116.248 108.2588 104.7749 110.8773 109.4846 106.6314 107.6174 109.9289 107.5347 111.547 111.3051 108.8206 129.0693 113.9477 116.9736 122.8129 122.4997 114.6821 113.0484 124.7691 122.174 119.5522 116.3155 124.1323 123.5932 111.1878 125.2186 109.9789 120.976 129.0297 110.1585 109.7 109.8743 109.9224 107.4514 109.7037 114.7518 120.8734 124.2909 110.7456 105.2107 110.739 110.0389 109.9272 110.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 15 15 15 29 29 27 27 26 26 26 21 21 30 12 12 12 17 17 17 18 18 18 15 15 18 18 15 15 17 17 23 23 23 31 31 31 16 16 31 31 8 8 29 29 25 25 32 32 33 33 1 1 1 10 10 10 34 34 34 11 11 15 15 35 35 10 10 22 22 10 10 19 19 18 18 18 21 21 21 18 18 18 20 20 20 7 7 11 11 12 12 23 23 13 13 24 24 4 4 4 9 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 15 15 15 20 20 20 27 27 29 29 21 21 21 26 26 12 30 30 30 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 23 23 23 23 24 24 25 25 29 29 29 29 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 10 16 34 19 36 37 25 40 13 14 19 38 39 9 28 24 44 45 46 1 16 34 1 16 34 3 16 3 16 19 22 19 22 15 17 35 15 17 35 7 24 7 24 23 25 24 27 2 14 2 13 2 13 11 17 35 11 17 35 11 17 35 3 10 3 10 3 10 20 21 20 21 5 6 5 6 1 36 37 1 36 37 4 38 39 4 38 39 12 25 12 25 13 27 13 27 2 40 2 40 41 42 43 41 42 54.784 153.9176 -70.8581 -46.7577 78.7695 -167.733 0.8898 179.5885 -0.6283 -177.4359 172.2538 -66.0769 52.2456 -0.1434 179.635 -179.7604 62.5989 -178.5389 -59.6184 112.5206 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438.33049999999974 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-5.89813 -1.10989 -1.09686 -1.05739 -1.04820 -1.01023 -1.00159 -0.98636 -0.98363 -0.93772 -0.91379 -0.91276 -0.88494 -0.83082 -0.80376 -0.79864 -0.76774 -0.75210 -0.73112 -0.70618 -0.68751 -0.67940 -0.64178 -0.61961 -0.61014 -0.60178 -0.59406 -0.57416 -0.55803 -0.55159 -0.53749 -0.52222 -0.50892 -0.50386 -0.49590 -0.48854 -0.48678 -0.48366 -0.47674 -0.47155 -0.46838 -0.45844 -0.45219 -0.44374 -0.43771 -0.43154 -0.42779 -0.42351 -0.41948 -0.41464 -0.41055 -0.40509 -0.40113 -0.39628 -0.39486 -0.39094 -0.38143 -0.38028 -0.37147 -0.36886 -0.36520 -0.36076 -0.35771 -0.33341 -0.33095 -0.30152 -0.30057 -0.29562 -0.29098 -0.28991 -0.28156 -0.27473 -0.27182 -0.26203 -0.25654 -0.24104 -0.22709 -0.22335 -0.21927 -0.21693 -0.20551 -0.06021 -0.02489 -0.01522 0.00694 0.01232 0.02331 0.02829 0.03975 0.06226 0.07388 0.08376 0.09682 0.10009 0.10287 0.10975 0.11153 0.11960 0.12219 0.12933 0.13458 0.13810 0.14795 0.15318 0.15687 0.15870 0.16280 0.17344 0.17700 0.17767 0.18228 0.18954 0.19306 0.21218 0.21570 0.22459 0.23100 0.23583 0.24963 0.25637 0.25902 0.26397 0.27330 0.29251 0.29847 0.30199 0.31461 0.32122 0.33258 0.34113 0.34746 0.35593 0.35967 0.36297 0.37444 0.37851 0.38641 0.39516 0.40877 0.41680 0.43175 0.43823 0.45144 0.46572 0.47786 0.48976 0.49801 0.50737 0.51499 0.51764 0.52576 0.52732 0.53481 0.53998 0.54451 0.54509 0.55183 0.55555 0.56030 0.56069 0.56928 0.57649 0.58710 0.59333 0.59986 0.60245 0.61021 0.61868 0.62465 0.63267 0.63843 0.64095 0.64796 0.65085 0.65942 0.66336 0.67580 0.67861 0.68683 0.68969 0.69673 0.70447 0.70707 0.71078 0.72671 0.74219 0.74290 0.74710 0.76211 0.76708 0.77208 0.77408 0.78059 0.78858 0.79727 0.80320 0.80418 0.81555 0.81663 0.82199 0.83200 0.83771 0.83886 0.84234 0.84625 0.84984 0.85240 0.85649 0.85812 0.86181 0.86556 0.87041 0.87334 0.87409 0.88584 0.88902 0.89604 0.90349 0.90848 0.91068 0.92022 0.92982 0.93299 0.93919 0.94852 0.95136 0.95981 0.96807 0.97308 0.97695 0.98606 0.98699 0.99643 1.00712 1.01142 1.01614 1.02137 1.02861 1.03754 1.04379 1.05849 1.06204 1.06373 1.06966 1.08116 1.08397 1.09141 1.09863 1.12016 1.12706 1.14267 1.14915 1.15546 1.17836 1.18365 1.19983 1.20422 1.21738 1.21816 1.23819 1.24829 1.26907 1.27413 1.28455 1.30371 1.31912 1.32583 1.33151 1.33677 1.35567 1.36637 1.36837 1.38220 1.39497 1.39942 1.40409 1.42849 1.43285 1.44487 1.45925 1.46444 1.47167 1.49148 1.50114 1.52274 1.52568 1.52916 1.53782 1.54679 1.57429 1.57770 1.59565 1.60122 1.61586 1.62846 1.64462 1.65090 1.66359 1.67111 1.67366 1.68017 1.68547 1.71081 1.71590 1.72245 1.72824 1.73854 1.75112 1.75737 1.76098 1.77916 1.78886 1.79478 1.80491 1.81080 1.82318 1.82890 1.83536 1.84380 1.84785 1.85839 1.86511 1.88117 1.88352 1.89216 1.89876 1.90165 1.90614 1.91151 1.92229 1.92401 1.93210 1.94764 1.95118 1.95693 1.95992 1.96789 1.97134 1.97872 1.98771 1.99643 2.00528 2.01593 2.02279 2.02608 2.03354 2.03951 2.04545 2.04970 2.05520 2.06514 2.06778 2.06998 2.07686 2.08365 2.09622 2.10345 2.11911 2.12301 2.13011 2.14542 2.15113 2.15916 2.17006 2.18863 2.20163 2.20371 2.22100 2.22831 2.23662 2.24879 2.25137 2.25871 2.26874 2.27364 2.29371 2.30771 2.32258 2.32898 2.33262 2.34153 2.37053 2.37842 2.39478 2.39906 2.41975 2.42633 2.43773 2.44803 2.45292 2.46629 2.48434 2.48707 2.48872 2.49648 2.51056 2.52319 2.53068 2.53722 2.54659 2.55319 2.56935 2.57463 2.58012 2.58434 2.59073 2.59474 2.60042 2.61733 2.61968 2.64050 2.65567 2.66986 2.67363 2.67591 2.68382 2.68866 2.69271 2.71076 2.72685 2.73659 2.75107 2.75920 2.76041 2.76732 2.79520 2.80622 2.83066 2.83350 2.84057 2.84831 2.87480 2.87962 2.89251 2.89571 2.90339 2.90547 2.92649 2.94242 2.95968 2.96420 2.97390 2.98286 3.00541 3.02583 3.04531 3.05839 3.08498 3.09402 3.11510 3.12211 3.16506 3.19251 3.22768 3.24083 3.24788 3.27134 3.29983 3.30757 3.31951 3.33954 3.40345 3.41767 3.42317 3.43873 3.44563 3.44915 3.45798 3.48702 3.50180 3.53346 3.79623 3.90410 3.93980 3.94591 3.97955 4.01910 4.03561 4.09082 4.10729 4.12491 4.12961 4.15023 4.17037 4.19746 4.23159 4.25132 4.30077 4.32165 4.37127 4.40233 4.41845 4.44510 4.49023 4.51963 4.55354 4.58520 4.62397 4.68662 4.71576 4.95909 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 S S O O O O O O O N N N 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 0.065175 0.229800 -0.510123 -0.471359 -0.634221 -0.635699 -0.559019 -0.375488 -0.518471 -0.482133 -0.539091 -0.178222 -0.486621 -0.628034 -0.063196 -0.059844 0.582431 0.205186 0.012220 -0.391663 -0.000172 0.481719 0.614649 0.162210 0.228445 0.602573 -0.328441 -0.388709 0.289383 -0.068209 0.295664 0.303856 0.308595 0.167662 0.174250 0.168567 0.156247 0.139511 0.121060 0.168051 0.151996 0.139105 0.154213 0.129961 0.136889 0.129297 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 15.8740 -13.2322 -10.1085 23.0056 -250.8698 -209.0455 -196.0335 0.9150 66.0322 -25.0903 -32.2202 9.6041 22.6161 0.9150 66.0322 -25.0903 473.8542 -4.0975 -46.0302 87.1651 -3.3879 -228.1556 100.1816 -66.6099 -9.4911 -1.1173 -19365.4632 -3488.4934 -1909.0805 62.0954 947.3516 121.9172 -205.0151 125.3990 -236.2557 -4246.7895 -3375.7870 -817.8079 -169.0048 253.8413 -15.8564 0 -2216.1542111 5.604E-9 2.864E-6 -23.9549261,7.1403962,16.8145299,0.680248,49.0932918,-18.6540095 C01 [X(C16H16N5O7S2)] 6.3698949 -5.5917516 -3.8529137 0.000001174 -0.000001417 0.000000163 -0.000000641 0.000000875 0.000006630 -0.000002000 0.000002693 -0.000002844 0.000000853 -0.000001200 -0.000003964 -0.000001568 0.000002306 -0.000006635 -0.000002273 0.000003308 -0.000005060 0.000000943 -0.000001240 -0.000000604 0.000000307 -0.000000267 0.000005007 -0.000000023 -0.000000081 -0.000004003 -0.000000368 0.000000289 -0.000003027 0.000000086 -0.000000056 0.000000008 0.000000393 -0.000000541 0.000003062 -0.000001358 0.000001895 0.000005197 -0.000002519 0.000003680 0.000007685 0.000000731 -0.000001011 -0.000002135 0.000000160 -0.000000384 -0.000001757 -0.000000876 0.000001299 -0.000002948 -0.000000705 0.000000749 -0.000003692 0.000000119 0.000000000 -0.000002746 0.000000739 -0.000001422 -0.000001207 -0.000000212 0.000000327 -0.000003298 -0.000001699 0.000001526 -0.000005086 0.000000413 -0.000000769 0.000000764 0.000000107 -0.000000150 0.000002741 -0.000000382 0.000000435 0.000004117 0.000000743 -0.000001218 -0.000004249 0.000000399 -0.000000199 0.000004969 0.000001888 -0.000002676 -0.000005293 -0.000001479 0.000002666 0.000006501 0.000000562 -0.000000588 0.000005185 -0.000000370 0.000000670 0.000001255 -0.000003191 0.000004624 0.000007157 -0.000002882 0.000004198 0.000008175 0.000001507 -0.000002202 -0.000003028 0.000000470 -0.000000734 -0.000002743 0.000001902 -0.000002649 -0.000001987 0.000001017 -0.000001366 -0.000000108 -0.000001001 0.000001223 -0.000004310 -0.000000486 0.000000586 -0.000001831 0.000001122 -0.000001396 0.000004494 0.000002669 -0.000003826 -0.000004276 0.000001885 -0.000002817 -0.000005410 0.000002032 -0.000003049 -0.000006706 -0.000000044 0.000000168 0.000004250 0.000000404 -0.000000372 0.000006769 0.000001453 -0.000001888 0.000004818 438.33049999999974 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;10;11;12;13;14;3;4;5;6;7;8;9;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7436,-.8633,-1.2975;3.3085,-3.3666,.5821;-.3128,2.0222,2.0824;-5.4654,-.8058,-1.0192;-3.4448,2.765,1.5785;-4.1568,.8436,2.547;2.9559,2.4043,-1.2657;6.2614,.2017,-.4362;-7.0688,-2.0412,-.0148;-1.5588,1.2554,.1973;1.6662,.8671,-.1811;5.1782,1.014,-.663;4.4977,-1.2026,1.4212;4.7778,-3.0453,2.8725;-.7942,.9457,-1.008;.4491,1.6058,-.3272;-.4711,1.7158,.9218;-2.812,.7339,.5634;-3.2987,-.3274,-.1221;-2.5827,-1.029,-1.2627;-4.6468,-.9075,.1912;-3.5424,1.5198,1.6839;2.8574,1.3394,-.6625;4.0519,.453,-.3754;3.9063,-.9094,.2015;-6.6607,-1.4232,-.9809;3.2152,-1.9255,-.3965;-7.4111,-1.2399,-2.2775;4.2723,-2.4449,1.7548;7.4671,.9037,-.7758;1.6561,-.0106,.3213;5.1158,-2.4014,3.5763;4.2799,-3.841,3.2465;-1.1734,1.4491,-1.9004;.6966,2.5712,-.772;-2.9751,-.7005,-2.2306;-2.7647,-2.1066,-1.2003;-5.1289,-.3783,1.0104;-4.5727,-1.9694,.4514;2.6868,-1.9265,-1.3386;-6.8131,-1.6105,-3.1146;-8.3586,-1.7756,-2.2323;-7.5968,-.1762,-2.4526;7.5956,1.7835,-.1392;8.2731,.1915,-.596;7.4579,1.2028,-1.8276; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N 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 0 0 0 0 0 0 438.33049999999974 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;10;11;12;13;14;3;4;5;6;7;8;9;1;2;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7436,-.8633,-1.2975;3.3085,-3.3666,.5821;-.3128,2.0222,2.0824;-5.4654,-.8058,-1.0192;-3.4448,2.765,1.5785;-4.1568,.8436,2.547;2.9559,2.4043,-1.2657;6.2614,.2017,-.4362;-7.0688,-2.0412,-.0148;-1.5588,1.2554,.1973;1.6662,.8671,-.1811;5.1782,1.014,-.663;4.4977,-1.2026,1.4212;4.7778,-3.0453,2.8725;-.7942,.9457,-1.008;.4491,1.6058,-.3272;-.4711,1.7158,.9218;-2.812,.7339,.5634;-3.2988,-.3274,-.1221;-2.5827,-1.029,-1.2627;-4.6468,-.9075,.1912;-3.5424,1.5198,1.6839;2.8574,1.3394,-.6625;4.0519,.453,-.3754;3.9063,-.9094,.2015;-6.6607,-1.4232,-.9809;3.2152,-1.9255,-.3965;-7.4111,-1.2399,-2.2775;4.2723,-2.4449,1.7548;7.4672,.9037,-.7758;1.6561,-.0106,.3213;5.1158,-2.4015,3.5763;4.2799,-3.841,3.2465;-1.1734,1.4491,-1.9004;.6966,2.5713,-.772;-2.9751,-.7005,-2.2306;-2.7647,-2.1066,-1.2003;-5.1289,-.3783,1.0104;-4.5727,-1.9694,.4514;2.6868,-1.9265,-1.3386;-6.8131,-1.6105,-3.1146;-8.3586,-1.7756,-2.2323;-7.5968,-.1762,-2.4526;7.5956,1.7835,-.1392;8.2731,.1915,-.596;7.4579,1.2028,-1.8276; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 5 6 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 23 24 25 26 27 28 28 28 30 30 30 15 20 27 29 17 21 26 22 22 23 12 30 26 15 17 18 16 23 31 24 25 29 29 32 33 16 34 17 35 19 22 20 21 36 37 38 39 24 25 27 28 40 41 42 43 44 45 46 1.8327 1.8469 1.7445 1.7759 1.2108 1.4647 1.3458 1.2535 1.2568 1.2278 1.3728 1.4359 1.2173 1.4606 1.3856 1.4059 1.4312 1.3688 1.0113 1.2907 1.3868 1.3059 1.3657 1.012 1.0104 1.5636 1.0924 1.5553 1.0914 1.354 1.5514 1.5185 1.5007 1.0949 1.0947 1.0879 1.0958 1.515 1.4867 1.3667 1.5093 1.0801 1.0935 1.0894 1.0939 1.0935 1.0905 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 27 21 12 15 15 17 16 16 23 8 25 29 29 32 1 1 1 10 10 16 11 11 11 15 15 17 3 3 10 10 10 19 18 18 20 1 1 1 19 19 36 4 4 4 19 19 38 5 5 6 7 7 11 12 12 23 13 13 24 4 4 9 2 2 25 26 26 26 41 41 42 2 2 13 8 8 8 44 44 45 1 2 4 8 10 10 10 11 11 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 30 30 30 20 29 26 30 17 18 18 23 31 31 24 29 32 33 33 10 16 34 16 34 34 15 17 35 17 35 35 10 16 16 19 22 22 20 21 21 19 36 37 36 37 37 19 38 39 38 39 39 6 18 18 11 24 24 23 25 25 24 27 27 9 28 28 25 40 40 41 42 43 42 43 43 13 14 14 44 45 46 45 46 46 93.3323 88.3226 116.1653 109.5262 95.2236 127.0779 133.3771 121.7353 119.3428 118.8798 113.2351 110.6214 114.3971 117.8216 114.0928 110.7372 117.614 109.5942 88.133 113.2451 115.9217 120.1815 117.2395 107.7783 84.7836 112.1035 113.5052 133.4671 135.2642 91.204 118.643 114.8251 126.4094 124.9548 121.3473 113.6933 116.248 108.2588 104.7749 110.8773 109.4846 106.6314 107.6174 109.9289 107.5347 111.547 111.3051 108.8206 129.0693 113.9477 116.9736 122.8129 122.4997 114.6821 113.0484 124.7691 122.174 119.5522 116.3155 124.1323 123.5932 111.1878 125.2186 109.9789 120.976 129.0297 110.1585 109.7 109.8743 109.9224 107.4514 109.7037 114.7518 120.8734 124.2909 110.7456 105.2107 110.739 110.0389 109.9272 110.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 20 15 15 15 29 29 27 27 26 26 26 21 21 30 12 12 12 17 17 17 18 18 18 15 15 18 18 15 15 17 17 23 23 23 31 31 31 16 16 31 31 8 8 29 29 25 25 32 32 33 33 1 1 1 10 10 10 34 34 34 11 11 15 15 35 35 10 10 22 22 10 10 19 19 18 18 18 21 21 21 18 18 18 20 20 20 7 7 11 11 12 12 23 23 13 13 24 24 4 4 4 9 9 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 15 15 15 20 20 20 27 27 29 29 21 21 21 26 26 12 30 30 30 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 23 23 23 23 24 24 25 25 29 29 29 29 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 22 22 22 22 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 28 28 10 16 34 19 36 37 25 40 13 14 19 38 39 9 28 24 44 45 46 1 16 34 1 16 34 3 16 3 16 19 22 19 22 15 17 35 15 17 35 7 24 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-119.628 60.459 -1.0377 -179.6013 178.8779 0.3142 57.0114 178.142 -61.179 -123.2145 -2.0839 118.5951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00150 0.00164 0.00209 0.00245 0.00259 0.00317 0.00366 0.00443 0.00522 0.00643 0.00782 0.00970 0.01196 0.01305 0.01389 0.01441 0.01570 0.01874 0.01999 0.02057 0.02211 0.02268 0.02360 0.03104 0.03232 0.03426 0.03543 0.04226 0.04518 0.04688 0.04763 0.04921 0.05482 0.05562 0.05594 0.05601 0.05813 0.05900 0.06149 0.06700 0.07093 0.07711 0.08483 0.08563 0.09111 0.09355 0.09473 0.09598 0.10726 0.12070 0.12129 0.12326 0.12387 0.12929 0.13046 0.13187 0.13267 0.13888 0.14755 0.15011 0.15889 0.15977 0.16138 0.17167 0.17602 0.17708 0.18422 0.18450 0.18519 0.19012 0.19116 0.19606 0.19705 0.20170 0.20834 0.20921 0.21417 0.22328 0.22394 0.22810 0.23402 0.23970 0.24531 0.24635 0.24975 0.26387 0.27686 0.28174 0.29368 0.29585 0.30347 0.31331 0.32703 0.32873 0.33321 0.33870 0.33893 0.34090 0.34187 0.34195 0.34390 0.34510 0.34548 0.34787 0.34819 0.35498 0.35585 0.36048 0.36458 0.36990 0.37812 0.38073 0.38508 0.41812 0.42361 0.45092 0.45299 0.45690 0.46813 0.47082 0.47419 0.47486 0.49352 0.58255 0.58765 0.60030 0.70741 0.76395 0.80976 0.85171 0.85486 Angle between quadratic step and forces= 82.80 degrees. 1 2 0.00001449 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 R43 R44 R45 R46 R47 R48 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 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 3.46323 3.49007 3.29655 3.35597 2.28802 2.76794 2.54319 2.36871 2.37509 2.32021 2.59417 2.71355 2.30034 2.76008 2.61845 2.65680 2.70466 2.58666 1.91117 2.43907 2.62076 2.46784 2.58087 1.91240 1.90936 2.95487 2.06439 2.93908 2.06252 2.55862 2.93163 2.86958 2.83586 2.06901 2.06860 2.05581 2.07072 2.86290 2.80947 2.58262 2.85218 2.04117 2.06638 2.05875 2.06717 2.06648 2.06066 2.06649 1.62896 1.54152 2.02747 1.91159 1.66196 2.21793 2.32787 2.12468 2.08292 2.07484 1.97632 1.93071 1.99661 2.05637 1.99129 1.93273 2.05275 1.91278 1.53821 1.97650 2.02322 2.09756 2.04622 1.88109 1.47975 1.95657 1.98104 2.32944 2.36081 1.59181 2.07071 2.00408 2.20626 2.18087 2.11791 1.98432 2.02891 1.88947 1.82867 1.93517 1.91087 1.86107 1.87828 1.91862 1.87683 1.94686 1.94264 1.89928 2.25268 1.98876 2.04158 2.14349 2.13802 2.00158 1.97307 2.17763 2.13234 2.08658 2.03009 2.16652 2.15711 1.94059 2.18548 1.91949 2.11143 2.25199 1.92263 1.91463 1.91767 1.91851 1.87538 1.91469 2.00280 2.10964 2.16928 1.93287 1.83627 1.93276 1.92054 1.91859 1.92145 0.95616 2.68637 -1.23671 -0.81608 1.37479 -2.92749 0.01553 3.13441 -0.01097 -3.09684 3.00640 -1.15326 0.91186 -0.00250 3.13522 -3.13741 1.09256 -3.11609 -1.04054 1.96386 -0.11164 -2.16270 -0.81105 -2.88655 1.34557 -2.98255 0.11221 -0.24542 2.84934 0.20977 -2.86612 -2.41835 0.78894 2.17891 -2.35137 -0.09108 -1.00434 0.74857 3.00886 -0.02335 3.10386 -3.12347 0.00373 -3.11439 0.04543 -3.13019 0.01000 0.00299 3.08670 -2.89896 0.30388 -0.48586 2.71699 0.20569 -1.86416 2.44196 2.16927 0.09942 -1.87764 -2.10614 2.10719 0.13013 0.86993 -2.22337 2.98852 -0.10478 -1.34236 1.84753 0.01665 -3.11035 3.08413 -0.04287 0.70786 -2.45139 -2.36207 0.76186 0.41675 -1.75079 2.48374 -2.73845 1.37720 -0.67146 2.09507 -0.01077 -2.13578 -1.03346 -3.13931 1.01887 0.15461 -3.00468 -2.97265 0.15126 1.03388 -2.10620 -2.08790 1.05521 -0.01811 -3.13463 3.12201 0.00548 0.99504 3.10917 -1.06777 -2.15050 -0.03637 2.06987 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 -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 -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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2.71698 0.20569 -1.86416 2.44196 2.16927 0.09942 -1.87764 -2.10614 2.10719 0.13013 0.86993 -2.22337 2.98852 -0.10478 -1.34236 1.84753 0.01665 -3.11035 3.08413 -0.04287 0.70786 -2.45139 -2.36207 0.76186 0.41675 -1.75079 2.48374 -2.73845 1.37720 -0.67146 2.09508 -0.01077 -2.13578 -1.03346 -3.13930 1.01887 0.15460 -3.00468 -2.97265 0.15125 1.03388 -2.10619 -2.08790 1.05522 -0.01811 -3.13464 3.12201 0.00548 0.99502 3.10915 -1.06779 -2.15051 -0.03639 2.06986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000070 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.549585e-12 6-31G(d,p) (6D, 7F) 46 46 46 1.00e+00 60 F 0.000000 5.120466 0.000000 4.464920 6.663644 0.000000 4.730338 9.279146 6.645822 0.000000 5.360270 9.175866 3.258081 4.856102 0.000000 5.416971 8.792974 4.047339 4.141388 2.266423 0.000000 4.936006 6.069777 4.694690 9.015748 7.013463 8.219630 0.000000 7.137647 4.742337 7.271679 11.784417 10.239120 10.855827 4.057794 0.000000 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4.969236 4.486241 5.346652 6.657421 6.712767 5.930432 7.949469 7.865358 3.295279 2.521547 1.366662 9.905898 0.000000 6.749618 11.296409 8.946275 2.357429 6.829324 6.181257 11.035301 13.871009 2.424644 6.826464 9.551547 12.890972 12.470022 13.354836 7.083205 8.583951 8.193611 5.754860 4.731769 4.938378 3.721036 6.186765 10.709916 11.742458 11.590433 1.509311 10.813261 0.000000 6.080975 1.775902 6.409860 10.256964 9.312837 9.082485 5.862734 3.970093 11.485502 7.079539 4.637759 4.316340 1.305924 1.365738 6.693226 5.946431 6.364439 7.855673 8.082576 7.622454 9.184782 8.763193 4.708180 3.603389 2.214608 11.316274 2.452670 12.418289 0.000000 8.414923 6.113424 8.363508 13.047326 11.317178 12.089667 4.779488 1.435948 14.850796 9.085029 5.831420 2.294382 4.252145 6.011429 8.264705 7.067321 8.158266 10.367401 10.855759 10.245575 12.286753 11.297759 4.631723 3.468005 4.113644 14.319601 5.121243 15.106686 5.274849 0.000000 3.017646 3.749862 3.333171 7.290033 5.941655 6.282678 3.168580 4.672037 8.964371 3.457320 1.011345 3.797932 3.271965 5.046153 2.947090 2.118939 2.804607 4.536090 4.984685 4.638253 6.367719 5.587686 2.057579 2.537841 2.426098 8.535726 2.571671 9.512001 3.850436 5.984018 0.000000 7.775177 3.628133 7.160364 11.645903 10.196477 9.877782 7.155817 4.918224 12.707951 8.327090 6.058139 5.444350 2.542391 1.011996 8.194377 7.285160 7.430501 9.042000 9.422583 9.196033 10.440329 9.691314 6.087885 4.989542 3.883072 12.665316 4.429703 13.875870 2.007778 5.949232 5.318001 0.000000 7.399395 2.875378 7.538284 11.062531 10.300147 9.675336 7.817734 5.816544 11.944442 8.328326 6.383239 6.297810 3.215631 1.010391 8.170682 7.557372 7.671697 8.855687 9.007165 8.679621 9.880647 9.610818 6.643862 5.622155 4.243310 11.975493 4.251393 13.189377 2.043089 6.989235 5.487568 1.697008 0.000000 2.427932 7.031373 4.114791 4.927718 4.358190 5.389473 4.285567 7.679533 7.105860 2.141518 3.370161 6.485602 7.086998 8.854187 1.092428 2.265354 2.920426 3.044139 3.291679 2.921212 4.689659 4.297008 4.217969 5.533694 5.981938 6.261402 5.736660 6.803061 7.627531 8.730461 3.882288 9.185554 9.176781 0.000000 3.761141 6.626738 3.077009 7.031078 4.765912 6.128286 2.318606 6.057560 9.063649 2.785267 2.047833 4.745688 5.787983 7.841226 2.218235 1.091436 2.228049 4.179662 4.978697 4.894522 6.448397 5.010594 2.489631 3.987791 4.833741 8.374248 5.167743 9.084382 6.658282 6.972889 2.963405 7.947650 8.372905 2.455473 0.000000 2.424198 7.382619 5.753518 2.771315 5.171038 5.158128 6.763676 9.452340 4.844142 3.424319 5.310346 8.477835 8.332536 9.573312 2.993493 4.546094 4.695337 3.144922 2.165552 1.094872 2.950038 4.535968 6.374796 7.358818 7.301571 3.958191 6.571530 4.468889 8.452946 10.664462 5.332551 10.103314 9.617543 2.824134 5.129633 0.000000 2.374939 6.453548 5.816793 3.003065 5.649493 4.968266 7.285465 9.347890 4.464838 3.835409 5.432767 8.550877 7.773843 8.623168 3.638209 4.987261 4.937096 3.343807 2.147803 1.094656 2.629897 4.698308 6.616076 7.327995 6.921067 3.961479 6.036458 4.847687 7.639856 10.673968 5.123671 9.219865 8.509349 3.957931 5.834944 1.755869 0.000000 4.979211 8.961176 5.486946 2.101241 3.611011 2.190754 8.848016 11.496419 2.753089 4.009494 7.010340 10.534489 9.670591 10.427069 4.961549 6.069611 5.107688 2.608611 2.152833 3.474713 1.087888 2.563903 8.338457 9.321995 9.086890 2.720860 8.602215 4.094025 9.654450 12.786508 6.829768 10.753214 10.272112 5.240038 6.768565 3.904708 3.669241 0.000000 4.352429 8.005090 6.061298 2.076848 4.995674 3.532362 8.874458 11.085018 2.540353 4.421197 6.882530 10.257763 9.154249 9.718599 4.990414 6.213364 5.533959 3.227985 2.155850 2.789667 1.095778 3.841219 8.209386 8.996401 8.548611 2.590232 7.834031 4.004431 8.953156 12.438537 6.530736 10.189147 9.470155 5.363874 7.062492 3.369739 2.452600 1.775774 0.000000 3.591650 2.479802 6.024406 8.235073 8.253289 8.343017 4.339784 4.256929 9.845705 5.523418 3.191445 3.912859 3.379337 4.832967 4.525053 4.301997 5.324325 6.397805 6.313772 5.345924 7.560489 7.734034 3.339560 2.907541 2.212160 9.367823 1.080141 10.164652 3.514525 5.583774 2.736544 5.502906 5.217892 5.158590 4.950941 5.861415 5.456268 8.306626 7.476995 0.000000 6.379555 10.917659 9.080723 2.618137 7.246807 6.718124 10.722408 13.468477 3.139994 6.840316 9.308219 12.517589 12.193211 13.124539 6.870167 8.417467 8.220587 5.918870 4.790824 4.654451 4.014396 6.597176 10.403502 11.393458 11.242498 2.147380 10.394916 1.093482 12.136479 14.687292 9.278574 13.700107 12.980500 6.530064 8.909014 4.042240 4.505542 4.622835 4.226635 9.669638 0.000000 7.726239 12.106746 9.888158 3.283740 7.699701 6.881733 12.100591 14.862057 2.579014 7.831222 10.568320 13.910108 13.377681 14.150542 8.131751 9.624949 9.184322 6.699177 5.670330 5.904152 4.517133 7.028033 11.745918 12.745109 12.534061 2.138572 11.719508 1.089446 13.262219 16.116936 10.484771 14.686481 13.928960 7.882676 10.150127 5.489830 5.697920 4.785265 4.644697 11.082558 1.787303 0.000000 6.983696 11.760625 8.857501 2.644580 6.491480 6.153857 10.928227 14.009177 3.114405 6.747497 9.594348 12.954517 12.741139 13.773861 7.044192 8.510519 8.108107 5.728768 4.891519 5.223411 4.028221 6.035353 10.714039 11.849202 11.828054 2.144109 11.143921 1.093901 12.795511 15.195383 9.661101 14.244632 13.673553 6.648786 8.896792 4.656592 5.351943 4.257170 4.559999 10.490780 1.763454 1.785251 0.000000 8.825477 6.739668 8.217970 13.344218 11.216249 12.092000 4.814690 2.090503 15.155474 9.175732 5.999876 2.590380 4.576932 6.350397 8.476132 7.151143 8.136434 10.483925 11.096958 10.619303 12.539031 11.289244 4.787656 3.792512 4.580231 14.636629 5.745478 15.456813 5.701816 1.093536 6.221632 6.121092 7.354691 8.950318 6.972580 11.058190 11.117320 12.957911 12.747487 6.268875 15.099074 16.479843 15.491922 0.000000 9.105268 6.220585 9.178409 13.781163 12.192668 12.837646 5.798100 2.018093 15.514434 9.921025 6.654249 3.203041 4.501779 5.892744 9.107925 7.955327 9.004908 11.158743 11.593170 10.944524 12.990475 12.106514 5.536462 4.235004 4.573501 15.025720 5.486684 15.838882 5.336960 1.090455 6.683390 5.839492 6.853561 9.618680 7.943400 11.401322 11.290726 13.509964 13.068273 6.020324 15.400781 16.827416 15.982343 1.789447 0.000000 8.474360 6.626030 8.737487 13.103456 11.528737 12.416402 4.693366 2.090424 14.994540 9.241399 6.030508 2.566917 5.010333 6.878995 8.296685 7.178916 8.407833 10.554991 10.998008 10.301171 12.452078 11.551517 4.747757 3.777805 4.603559 14.385642 5.462134 15.075032 6.023921 1.093539 6.304911 6.904936 7.828553 8.635123 6.978703 10.612880 10.763299 12.999326 12.648757 5.726732 14.602502 16.099639 15.130638 1.790750 1.790016 0.000000 0.2465163 0.0590246 0.0551875 1 -2216.15421107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. CalDSu exits because no D1Ps are significant. CalDSu exits because no D1Ps are significant. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.96D-14 1.00D-09 XBig12= 2.95D+02 6.70D+00. AX will form 1 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. 141 vectors produced by pass 1 Test12= 4.96D-14 1.00D-09 XBig12= 5.93D+01 1.36D+00. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. 141 vectors produced by pass 2 Test12= 4.96D-14 1.00D-09 XBig12= 6.91D-01 6.76D-02. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 4.96D-14 1.00D-09 XBig12= 3.70D-03 6.29D-03. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. 138 vectors produced by pass 4 Test12= 4.96D-14 1.00D-09 XBig12= 9.45D-06 3.49D-04. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. 127 vectors produced by pass 5 Test12= 4.96D-14 1.00D-09 XBig12= 1.21D-08 8.31D-06. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. 42 vectors produced by pass 6 Test12= 4.96D-14 1.00D-09 XBig12= 1.35D-11 2.79D-07. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. 3 vectors produced by pass 7 Test12= 4.96D-14 1.00D-09 XBig12= 1.38D-14 1.07D-08. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 871 with 141 vectors. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 63 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 344.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT115232.300S 2021-10-17T20:28:01.000 -19.13618 -19.12927 -19.06547 -19.06487 -14.40643 -14.38048 -14.37980 -14.36377 -14.33217 -10.31716 -10.30923 -10.30233 -10.29560 -10.26257 -10.25699 -10.25009 -10.24824 -10.24093 -10.23554 -10.23520 -10.22422 -10.22404 -10.22363 -10.19997 -10.19122 -7.98013 -7.94354 -5.94425 -5.94077 -5.93658 -5.90826 -5.90553 -5.89813 -1.10989 -1.09686 -1.05739 -1.04820 -1.01023 -1.00159 -0.98636 -0.98363 -0.93772 -0.91379 -0.91276 -0.88494 -0.83082 -0.80376 -0.79864 -0.76774 -0.75210 -0.73112 -0.70618 -0.68751 -0.67940 -0.64178 -0.61961 -0.61014 -0.60178 -0.59406 -0.57416 -0.55803 -0.55159 -0.53749 -0.52222 -0.50892 -0.50386 -0.49590 -0.48854 -0.48678 -0.48366 -0.47674 -0.47155 -0.46838 -0.45844 -0.45219 -0.44374 -0.43771 -0.43154 -0.42779 -0.42351 -0.41948 -0.41464 -0.41055 -0.40509 -0.40113 -0.39628 -0.39486 -0.39094 -0.38143 -0.38028 -0.37147 -0.36886 -0.36520 -0.36076 -0.35771 -0.33341 -0.33095 -0.30152 -0.30057 -0.29562 -0.29098 -0.28991 -0.28156 -0.27473 -0.27181 -0.26203 -0.25654 -0.24104 -0.22709 -0.22335 -0.21927 -0.21693 -0.20551 -0.06021 -0.02489 -0.01522 0.00694 0.01232 0.02331 0.02829 0.03975 0.06226 0.07388 0.08376 0.09682 0.10009 0.10287 0.10975 0.11153 0.11960 0.12219 0.12933 0.13458 0.13810 0.14795 0.15318 0.15687 0.15870 0.16280 0.17344 0.17700 0.17767 0.18228 0.18954 0.19306 0.21218 0.21570 0.22459 0.23100 0.23583 0.24963 0.25637 0.25902 0.26397 0.27330 0.29251 0.29847 0.30199 0.31461 0.32122 0.33258 0.34113 0.34746 0.35593 0.35967 0.36297 0.37444 0.37851 0.38641 0.39516 0.40877 0.41680 0.43175 0.43823 0.45144 0.46572 0.47786 0.48976 0.49801 0.50737 0.51499 0.51764 0.52576 0.52732 0.53481 0.53998 0.54451 0.54509 0.55183 0.55555 0.56030 0.56069 0.56928 0.57649 0.58710 0.59333 0.59986 0.60245 0.61021 0.61868 0.62465 0.63267 0.63843 0.64095 0.64796 0.65085 0.65942 0.66336 0.67580 0.67861 0.68683 0.68969 0.69673 0.70447 0.70707 0.71078 0.72671 0.74219 0.74290 0.74710 0.76211 0.76708 0.77208 0.77408 0.78059 0.78858 0.79727 0.80320 0.80418 0.81555 0.81663 0.82199 0.83200 0.83771 0.83886 0.84234 0.84625 0.84984 0.85240 0.85649 0.85812 0.86181 0.86556 0.87041 0.87334 0.87409 0.88584 0.88902 0.89604 0.90349 0.90848 0.91068 0.92022 0.92982 0.93299 0.93919 0.94852 0.95136 0.95981 0.96807 0.97308 0.97695 0.98606 0.98699 0.99643 1.00712 1.01142 1.01614 1.02137 1.02861 1.03754 1.04379 1.05849 1.06204 1.06373 1.06966 1.08116 1.08397 1.09141 1.09863 1.12016 1.12706 1.14267 1.14915 1.15546 1.17836 1.18365 1.19983 1.20422 1.21738 1.21816 1.23819 1.24829 1.26907 1.27413 1.28455 1.30371 1.31912 1.32583 1.33151 1.33677 1.35567 1.36637 1.36837 1.38220 1.39497 1.39942 1.40409 1.42849 1.43285 1.44487 1.45925 1.46444 1.47167 1.49148 1.50114 1.52274 1.52568 1.52916 1.53782 1.54679 1.57429 1.57770 1.59565 1.60122 1.61586 1.62846 1.64462 1.65090 1.66359 1.67111 1.67366 1.68017 1.68547 1.71081 1.71590 1.72245 1.72824 1.73854 1.75112 1.75737 1.76098 1.77916 1.78886 1.79478 1.80491 1.81080 1.82318 1.82890 1.83536 1.84380 1.84785 1.85839 1.86511 1.88117 1.88352 1.89216 1.89876 1.90165 1.90614 1.91151 1.92229 1.92401 1.93210 1.94764 1.95118 1.95693 1.95992 1.96789 1.97133 1.97872 1.98771 1.99643 2.00528 2.01593 2.02279 2.02608 2.03354 2.03951 2.04545 2.04970 2.05520 2.06514 2.06778 2.06998 2.07686 2.08365 2.09622 2.10345 2.11911 2.12301 2.13011 2.14542 2.15113 2.15916 2.17006 2.18863 2.20163 2.20371 2.22100 2.22831 2.23662 2.24879 2.25137 2.25871 2.26874 2.27364 2.29371 2.30771 2.32258 2.32898 2.33262 2.34153 2.37053 2.37842 2.39477 2.39906 2.41975 2.42633 2.43773 2.44803 2.45292 2.46629 2.48434 2.48707 2.48872 2.49648 2.51055 2.52319 2.53068 2.53722 2.54659 2.55319 2.56935 2.57463 2.58012 2.58434 2.59073 2.59474 2.60042 2.61733 2.61968 2.64050 2.65567 2.66986 2.67363 2.67591 2.68382 2.68866 2.69271 2.71076 2.72685 2.73659 2.75107 2.75920 2.76041 2.76732 2.79520 2.80622 2.83066 2.83350 2.84057 2.84831 2.87480 2.87962 2.89251 2.89571 2.90339 2.90547 2.92649 2.94242 2.95968 2.96420 2.97390 2.98286 3.00541 3.02583 3.04531 3.05839 3.08498 3.09402 3.11510 3.12211 3.16506 3.19251 3.22768 3.24083 3.24788 3.27134 3.29983 3.30757 3.31951 3.33954 3.40345 3.41767 3.42317 3.43873 3.44563 3.44915 3.45798 3.48702 3.50180 3.53346 3.79623 3.90410 3.93980 3.94591 3.97955 4.01910 4.03561 4.09082 4.10729 4.12491 4.12961 4.15023 4.17037 4.19746 4.23159 4.25132 4.30077 4.32165 4.37127 4.40233 4.41845 4.44510 4.49023 4.51963 4.55354 4.58520 4.62397 4.68662 4.71576 4.95909 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 S S O O O O O O O N N N 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 0.065176 0.229801 -0.510123 -0.471358 -0.634218 -0.635701 -0.559017 -0.375488 -0.518474 -0.482133 -0.539092 -0.178219 -0.486621 -0.628035 -0.063196 -0.059844 0.582432 0.205187 0.012217 -0.391664 -0.000172 0.481718 0.614648 0.162208 0.228444 0.602575 -0.328443 -0.388709 0.289384 -0.068209 0.295665 0.303856 0.308595 0.167662 0.174250 0.168568 0.156247 0.139511 0.121060 0.168052 0.151996 0.139105 0.154213 0.129961 0.136889 0.129297 -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 24 25 26 27 28 29 30 S S O O O O O O O N N N N N C C C C C C C C C C C C C C C C 0.065176 0.229801 -0.510123 -0.471358 -0.634218 -0.635701 -0.559017 -0.375488 -0.518474 -0.482133 -0.243427 -0.178219 -0.486621 -0.015583 0.104465 0.114406 0.582432 0.205187 0.012217 -0.066849 0.260399 0.481718 0.614648 0.162208 0.228444 0.602575 -0.160391 0.056604 0.289384 0.327938 -1.00003 402.776 60.504 339.193 15.459 0.556 290.185 423.383 76.312 423.850 23.411 -1.144 359.393 -5.2639 -3.7464 -0.0096 -0.0023 -0.0010 0.7092 10.5875 14.9950 18.1959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2487 14.8080 17.9325 26.0387 30.7411 33.4663 38.8349 47.9031 57.3976 60.3224 70.9403 77.7883 84.8415 99.4935 120.9740 124.8055 137.9864 148.7955 164.0134 166.0218 180.6138 192.0134 219.8188 232.8552 239.8623 269.3053 280.2165 295.2484 306.1930 317.0319 326.7854 335.8455 351.2306 381.3743 397.6271 408.5917 432.0056 438.0638 479.4443 485.2291 505.4818 522.9307 549.4616 556.4787 579.7533 597.7726 603.9261 607.6000 621.4230 640.0935 651.5453 669.3644 699.8409 709.0852 730.8378 742.8930 761.4769 774.2054 782.2272 791.8273 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