Gaussian 09 GINC-KIMIK2032 CBGUSER 000052940 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:12,19,18,16,17,14,15,10,9,8,11,5,7,4,6,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,18.1/rA:40OO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s4;s5s9;s7;s3;s1s2s6;s11;s11;s14;s15;s16s17;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27832.inp" -scrdir="/scratch/" chk=000052940.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 13 19 13 4 5 12 6 9 20 8 10 21 7 13 22 8 11 23 24 25 10 26 27 28 29 14 15 30 31 32 16 33 17 34 18 35 18 36 37 38 39 40 1.3635 1.4312 1.2235 1.4763 1.4743 1.4607 1.5492 1.5363 1.0961 1.5429 1.5305 1.0959 1.5512 1.5028 1.0949 1.55 1.5209 1.1 1.0991 1.0977 1.5287 1.0968 1.0944 1.0949 1.0964 1.392 1.3921 1.0955 1.0948 1.0956 1.3948 1.0865 1.3949 1.0831 1.3948 1.0861 1.3948 1.0861 1.0861 1.0932 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 3 3 3 6 6 9 3 3 3 8 8 10 4 4 4 7 7 13 6 6 6 8 8 11 5 5 5 7 7 24 4 4 4 10 10 26 5 5 5 9 9 28 7 7 14 3 3 3 30 30 31 1 1 2 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 38 38 39 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 5 12 12 6 9 20 9 20 20 8 10 21 10 21 21 7 13 22 13 22 22 8 11 23 11 23 23 7 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 15 30 31 32 31 32 32 2 6 6 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 38 39 40 39 40 40 115.4447 102.7451 112.8399 112.808 105.762 104.0844 111.6671 113.3033 110.595 111.1496 106.6502 104.6691 112.7825 111.8614 108.7902 111.9616 112.236 109.4876 105.9536 111.121 111.3848 106.3678 111.1318 113.0029 107.54 111.3733 106.8171 106.5985 112.8948 108.6281 109.7277 109.8259 109.4254 106.1115 104.8396 110.462 113.2563 109.3804 111.7121 107.1849 104.4888 112.7936 110.7109 111.8903 109.4726 107.484 119.7897 119.7971 120.4132 110.0197 113.97 109.9905 108.0009 106.6052 107.9654 126.415 109.5284 124.0566 119.7997 120.9096 119.2906 119.784 123.2832 116.8764 119.9914 120.0106 119.998 120.0027 120.0465 119.9478 120.0089 119.9948 119.9961 108.122 110.2431 110.219 108.7427 108.7317 110.7157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 19 19 13 13 13 5 5 5 12 12 12 4 4 4 12 12 12 4 4 4 5 5 5 3 3 3 9 9 9 20 20 20 3 3 3 6 6 6 20 20 20 3 3 3 10 10 10 21 21 21 3 3 3 8 8 8 21 21 21 4 4 4 13 13 13 22 22 22 4 4 7 7 22 22 6 6 6 11 11 11 23 23 23 6 6 8 8 23 23 4 4 4 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 33 33 11 11 34 34 14 14 35 35 15 15 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 6 38 39 40 6 9 20 6 9 20 8 10 21 8 10 21 30 31 32 30 31 32 7 13 22 7 13 22 7 13 22 10 26 27 10 26 27 10 26 27 7 24 25 7 24 25 7 24 25 9 28 29 9 28 29 9 28 29 8 11 23 8 11 23 8 11 23 1 2 1 2 1 2 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 5 28 29 5 28 29 5 28 29 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 37 0.0094 179.9743 179.9195 61.1662 -61.3543 77.3636 -42.2804 -162.2767 -160.866 79.4899 -40.5063 -76.3334 42.3546 164.309 161.8746 -79.4374 42.517 63.5332 -57.9295 -179.3245 179.4335 57.9708 -63.4242 -60.2227 175.8861 61.5517 53.1615 -70.7297 174.9359 178.7199 54.8287 -59.5057 25.9286 -91.799 147.9624 -88.4652 153.8072 33.5687 146.2739 28.5462 -91.6923 57.9784 -64.0861 -179.6798 -55.8995 -177.9641 66.4423 179.8953 57.8308 -57.7629 -25.5692 -147.3242 92.1924 89.5281 -32.2269 -152.7102 -148.0597 90.1853 -30.298 40.8426 166.897 -75.7383 163.8183 -70.1273 47.2375 -77.7768 48.2776 165.6424 -56.9632 123.0028 178.4939 -1.5402 57.1042 -122.9298 -39.7267 81.6621 -162.2377 -166.6792 -45.2904 70.8098 77.2965 -161.3147 -45.2145 144.0994 -35.9238 -89.9755 90.0013 26.1827 -153.8406 -0.2787 122.0692 -118.8857 118.1832 -119.4689 -0.4238 -123.3145 -0.9666 118.0784 179.9939 0.1232 0.0173 -179.8534 -179.9849 -2.8025 -0.0082 177.1741 -0.0138 -179.9386 179.859 -0.0658 -0.0043 179.3718 -177.3637 2.0123 0.0014 -179.8318 179.9261 0.093 0.0077 179.8409 -179.369 0.4642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 11260 LenP2D= 36738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00407 0.00449 0.00471 0.00868 0.00972 0.01270 0.01646 0.01787 0.02043 0.02153 0.02157 0.02161 0.02163 0.02166 0.02172 0.02199 0.02255 0.02352 0.02547 0.02947 0.03533 0.03901 0.04036 0.04251 0.04531 0.04746 0.04842 0.05030 0.05189 0.05355 0.05477 0.05614 0.05654 0.05906 0.05996 0.06843 0.06938 0.06953 0.07013 0.07627 0.08078 0.08241 0.08447 0.08864 0.09889 0.10066 0.10743 0.11363 0.11545 0.14519 0.15189 0.15626 0.15937 0.15998 0.16000 0.16000 0.16005 0.16008 0.16041 0.16052 0.16128 0.16173 0.17239 0.18000 0.21640 0.22004 0.22105 0.23517 0.24601 0.24971 0.25327 0.25950 0.26171 0.26275 0.26656 0.27125 0.28023 0.28727 0.31115 0.31385 0.31792 0.33218 0.33770 0.33934 0.34033 0.34056 0.34075 0.34116 0.34157 0.34181 0.34189 0.34254 0.34290 0.34326 0.34331 0.34372 0.34442 0.34687 0.35234 0.35269 0.35273 0.35419 0.35600 0.37226 0.39013 0.42293 0.42786 0.46025 0.46500 0.46880 0.48085 0.48313 0.88433 RFO step: Lambda=-2.86338192D-08. 1 2 0.00107820 0.00000070 0.00000043 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.64245 2.80333 2.37140 2.82528 2.83663 2.79954 2.96614 2.96730 2.08633 2.92192 2.97088 2.08731 2.95444 2.87249 2.08501 2.94379 2.89015 2.09174 2.08851 2.09220 2.95823 2.08715 2.08541 2.08722 2.08725 2.67889 2.68386 2.08744 2.10979 2.08725 2.67184 2.07230 2.66807 2.07345 2.67086 2.07136 2.67402 2.07153 2.07106 2.07672 2.08403 2.08475 2.01816 1.76817 1.98380 1.99273 1.85683 1.84298 1.92204 1.96416 1.90067 1.97287 1.86947 1.83583 1.91590 1.95843 1.91587 1.96416 1.93786 1.92408 1.85096 1.93119 1.92817 1.88944 1.92826 1.95248 1.85937 1.95582 1.89000 1.87337 1.95476 1.88133 1.92855 1.92061 1.90088 1.87611 1.81131 1.92171 1.95279 1.94005 1.96461 1.87415 1.81332 1.94649 1.93227 1.95945 1.94043 1.87304 2.10418 2.11322 2.06578 1.90430 2.00365 1.90222 1.88472 1.88073 1.88458 2.13694 1.93501 2.21072 2.11133 2.07880 2.09298 2.10983 2.08991 2.08345 2.09678 2.09130 2.09510 2.09812 2.09190 2.09316 2.08450 2.09966 2.09902 1.82863 1.92146 1.92681 1.94080 1.94160 1.90385 0.00941 3.11860 3.13740 1.04915 -1.05384 1.33524 -0.75557 -2.89084 -2.80242 1.38996 -0.74532 -1.32880 0.75797 2.87517 2.81502 -1.38140 0.73581 1.10866 -1.00908 -3.12508 3.12549 1.00775 -1.10826 -1.08589 3.05076 1.00922 0.92436 -1.22218 3.01946 3.12611 0.97957 -1.06197 0.46015 -1.61760 2.58284 -1.55845 2.64698 0.56424 2.56248 0.48473 -1.59802 1.06558 -1.04956 -3.09498 -0.94059 -3.05573 1.18204 -3.13837 1.02967 -1.01575 -0.46958 -2.58397 1.61493 1.55699 -0.55741 -2.64169 -2.55494 1.61385 -0.47043 0.77304 2.96494 -1.27611 2.91548 -1.17581 0.86633 -1.27552 0.91638 2.95851 -1.60947 1.49804 2.52328 -0.65240 0.40802 -2.76766 -0.76763 1.32469 -2.90607 -2.95764 -0.86533 1.18710 1.26255 -2.92832 -0.87589 1.99657 -1.14130 -2.10995 1.03537 -0.03711 3.10821 0.00723 2.11292 -2.07171 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0.00005 0.00007 -0.00008 -0.00007 0.00008 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00005 -0.00002 0.00004 0.00005 -0.00002 0.00002 0.00000 0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00005 0.00014 -0.00008 -0.00002 -0.00006 0.00008 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00005 0.00005 0.00005 -0.00007 0.00003 0.00016 -0.00021 -0.00028 -0.00016 0.00000 -0.00005 0.00006 -0.00013 -0.00018 -0.00007 0.00008 0.00005 -0.00002 0.00021 0.00018 0.00011 0.00039 0.00039 0.00043 0.00030 0.00029 0.00033 -0.00021 -0.00029 -0.00030 -0.00022 -0.00029 -0.00031 -0.00023 -0.00030 -0.00032 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00005 0.00006 0.00015 -0.00001 0.00010 0.00019 0.00003 0.00017 0.00026 0.00010 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00030 0.00029 0.00048 0.00046 0.00045 0.00064 0.00038 0.00037 0.00056 -0.00053 -0.00038 -0.00055 -0.00041 -0.00048 -0.00034 -0.00025 -0.00027 -0.00026 -0.00045 -0.00047 -0.00046 -0.00038 -0.00040 -0.00039 0.00154 0.00145 0.00154 0.00145 0.00138 0.00129 -0.00001 -0.00006 0.00002 -0.00003 -0.00008 0.00000 0.00003 -0.00002 0.00006 -0.00031 -0.00026 -0.00022 -0.00017 0.00024 0.00031 0.00015 0.00022 0.00009 0.00010 0.00004 0.00005 0.00006 0.00002 -0.00001 -0.00005 0.00012 0.00016 0.00011 0.00015 -0.00019 -0.00023 -0.00016 -0.00019 2.64236 2.80341 2.37146 2.82527 2.83665 2.79954 2.96608 2.96737 2.08632 2.92185 2.97093 2.08730 2.95443 2.87247 2.08501 2.94395 2.89005 2.09175 2.08851 2.09215 2.95820 2.08712 2.08538 2.08720 2.08722 2.67889 2.68388 2.08743 2.10977 2.08724 2.67179 2.07229 2.66807 2.07343 2.67085 2.07135 2.67399 2.07151 2.07105 2.07669 2.08402 2.08474 2.01819 1.76818 1.98372 1.99266 1.85684 1.84294 1.92202 1.96421 1.90072 1.97280 1.86949 1.83580 1.91596 1.95841 1.91592 1.96409 1.93779 1.92424 1.85095 1.93120 1.92813 1.88939 1.92817 1.95275 1.85935 1.95572 1.88990 1.87341 1.95471 1.88138 1.92862 1.92053 1.90081 1.87619 1.81131 1.92168 1.95276 1.94007 1.96462 1.87418 1.81333 1.94646 1.93222 1.95943 1.94047 1.87309 2.10416 2.11324 2.06578 1.90433 2.00363 1.90225 1.88471 1.88073 1.88454 2.13689 1.93515 2.21063 2.11131 2.07874 2.09306 2.10983 2.08992 2.08343 2.09681 2.09133 2.09504 2.09810 2.09188 2.09320 2.08450 2.09963 2.09905 1.82865 1.92146 1.92676 1.94085 1.94165 1.90377 0.00944 3.11877 3.13719 1.04887 -1.05400 1.33523 -0.75562 -2.89079 -2.80255 1.38978 -0.74539 -1.32872 0.75802 2.87515 2.81523 -1.38122 0.73591 1.10906 -1.00869 -3.12466 3.12579 1.00804 -1.10792 -1.08610 3.05047 1.00891 0.92414 -1.22248 3.01915 3.12588 0.97927 -1.06229 0.46018 -1.61758 2.58287 -1.55844 2.64699 0.56425 2.56243 0.48467 -1.59807 1.06564 -1.04941 -3.09499 -0.94049 -3.05554 1.18206 -3.13820 1.02993 -1.01565 -0.46959 -2.58395 1.61494 1.55697 -0.55739 -2.64168 -2.55497 1.61386 -0.47043 0.77334 2.96523 -1.27563 2.91594 -1.17536 0.86697 -1.27514 0.91674 2.95907 -1.61000 1.49765 2.52272 -0.65281 0.40753 -2.76800 -0.76788 1.32442 -2.90633 -2.95809 -0.86579 1.18664 1.26217 -2.92871 -0.87628 1.99811 -1.13985 -2.10842 1.03681 -0.03573 3.10950 0.00722 2.11286 -2.07169 2.07232 -2.10523 -0.00659 -2.10752 -0.00189 2.09675 3.13655 -0.01831 -0.00858 3.11975 -3.13857 0.00407 0.00658 -3.13396 0.00389 -3.14124 -3.12433 0.01372 0.00011 3.14137 3.14066 -0.00127 0.00297 -3.14115 -3.13508 0.00398 -0.00495 3.13918 3.13699 -0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.006899 0.001078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.418714e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 13 19 13 4 5 12 6 9 20 8 10 21 7 13 22 8 11 23 24 25 10 26 27 28 29 14 15 30 31 32 16 33 17 34 18 35 18 36 37 38 39 40 1.3983 1.4835 1.2549 1.4951 1.5011 1.4815 1.5696 1.5702 1.104 1.5462 1.5721 1.1046 1.5634 1.5201 1.1033 1.5578 1.5294 1.1069 1.1052 1.1071 1.5654 1.1045 1.1035 1.1045 1.1045 1.4176 1.4202 1.1046 1.1165 1.1045 1.4139 1.0966 1.4119 1.0972 1.4134 1.0961 1.415 1.0962 1.096 1.099 1.1028 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 5 3 3 3 6 6 9 3 3 3 8 8 10 4 4 4 7 7 13 6 6 6 8 8 11 5 5 5 7 7 24 4 4 4 10 10 26 5 5 5 9 9 28 7 7 14 3 3 3 30 30 31 1 1 2 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 38 38 39 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 5 12 12 6 9 20 9 20 20 8 10 21 10 21 21 7 13 22 13 22 22 8 11 23 11 23 23 7 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 15 30 31 32 31 32 32 2 6 6 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 38 39 40 39 40 40 115.6321 101.3087 113.6633 114.1752 106.3886 105.5949 110.1246 112.5381 108.9005 113.0372 107.113 105.1851 109.7731 112.2098 109.7711 112.5381 111.0313 110.2414 106.0523 110.649 110.4757 108.2571 110.4814 111.8689 106.5339 112.0605 108.2891 107.3361 111.9992 107.7923 110.4979 110.0429 108.9126 107.4932 103.7804 110.1057 111.8868 111.1569 112.564 107.3808 103.8957 111.5259 110.711 112.2685 111.1782 107.3173 120.5605 121.0786 118.3605 109.1082 114.8004 108.989 107.9866 107.7579 107.9787 122.4376 110.8681 126.6647 120.9703 119.1063 119.919 120.8841 119.7431 119.3728 120.1366 119.8228 120.0403 120.2137 119.857 119.9294 119.433 120.3019 120.2649 104.7726 110.0915 110.3982 111.1996 111.2454 109.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 19 19 13 13 13 5 5 5 12 12 12 4 4 4 12 12 12 4 4 4 5 5 5 3 3 3 9 9 9 20 20 20 3 3 3 6 6 6 20 20 20 3 3 3 10 10 10 21 21 21 3 3 3 8 8 8 21 21 21 4 4 4 13 13 13 22 22 22 4 4 7 7 22 22 6 6 6 11 11 11 23 23 23 6 6 8 8 23 23 4 4 4 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 33 33 11 11 34 34 14 14 35 35 15 15 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 6 38 39 40 6 9 20 6 9 20 8 10 21 8 10 21 30 31 32 30 31 32 7 13 22 7 13 22 7 13 22 10 26 27 10 26 27 10 26 27 7 24 25 7 24 25 7 24 25 9 28 29 9 28 29 9 28 29 8 11 23 8 11 23 8 11 23 1 2 1 2 1 2 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 5 28 29 5 28 29 5 28 29 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 0.5391 178.6829 179.7597 60.1118 -60.3804 76.5034 -43.2908 -165.6332 -160.5671 79.6387 -42.7037 -76.1348 43.4285 164.7352 161.2886 -79.1481 42.1587 63.5218 -57.816 -179.0542 179.0775 57.7397 -63.4985 -62.2167 174.7956 57.8239 52.9617 -70.026 173.0023 179.1131 56.1254 -60.8464 26.3644 -92.6819 147.9858 -89.2928 151.6609 32.3286 146.819 27.7727 -91.5596 61.0531 -60.1356 -177.3295 -53.8917 -175.0804 67.7257 -179.8156 58.9957 -58.1982 -26.9047 -148.0507 92.5286 89.209 -31.937 -151.3577 -146.3872 92.4668 -26.9538 44.2919 169.8786 -73.1157 167.0445 -67.3689 49.6369 -73.0822 52.5045 169.5103 -92.2158 85.8312 144.5733 -37.3797 23.3777 -158.5753 -43.982 75.899 -166.5056 -169.4604 -49.5795 68.016 72.3389 -167.7802 -50.1847 114.395 -65.3915 -120.8915 59.3221 -2.1264 178.0872 0.4141 121.0613 -118.7003 118.7371 -120.6157 -0.3773 -120.7539 -0.1067 120.1318 179.7287 -1.0339 -0.4791 178.7582 -179.8403 0.2155 0.3687 -179.5755 0.2179 -179.9852 -179.0133 0.7836 0.0031 179.9856 179.9476 -0.0699 0.1632 -179.9838 -179.6332 0.2198 -0.2723 179.8746 179.7453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:12,19,18,16,17,14,15,10,9,8,11,5,7,4,6,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,18.1/rA:40OO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s4;s5s9;s7;s3;s1s2s6;s11;s11;s14;s15;s16s17;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310081 0.000000 4.117948 4.691565 0.000000 2.804539 3.476901 1.476288 0.000000 4.945318 4.846107 1.474318 2.305076 0.000000 2.342473 2.411309 2.412917 1.549250 2.879549 0.000000 3.714881 2.781030 2.914054 2.573937 2.577597 1.551180 0.000000 4.886706 4.284264 2.420272 2.877436 1.542905 2.557814 1.550039 0.000000 3.610069 3.719966 2.375586 1.536278 2.418653 2.577486 3.025331 3.223904 0.000000 4.902786 4.624279 2.378801 2.428996 1.530454 3.248166 3.026209 2.545860 1.528693 0.000000 4.339725 3.079992 4.197351 3.922945 3.906215 2.561841 1.520876 2.536527 4.514799 4.502620 0.000000 4.973467 5.910864 1.460723 2.446880 2.444783 3.728237 4.359059 3.734305 3.023796 3.028212 5.656469 0.000000 1.363473 1.223467 3.748475 2.492351 4.209164 1.502759 2.518805 3.870235 3.121711 4.167859 3.132205 4.897588 0.000000 5.377152 3.629281 5.361161 5.060386 4.791139 3.773239 2.520798 3.354875 5.347766 5.177615 1.392025 6.812234 4.079609 0.000000 4.394661 3.657453 4.557741 4.373034 4.623369 2.941104 2.520925 3.355234 5.325746 5.461565 1.392065 5.948314 3.480359 2.416097 0.000000 6.287126 4.558080 6.565744 6.296265 6.070587 4.903792 3.804273 4.576982 6.700408 6.557309 2.411040 8.020056 5.081339 1.394820 2.789935 0.000000 5.470706 4.580630 5.927903 5.758424 5.939038 4.296546 3.804329 4.577171 6.682891 6.783750 2.410960 7.300512 4.614170 2.789669 1.394909 2.416024 0.000000 6.327245 4.967940 6.804875 6.589185 6.558134 5.114430 4.304732 5.078902 7.274968 7.252765 2.783856 8.231937 5.304954 2.415818 2.416002 1.394848 1.394812 0.000000 1.431178 2.722106 5.510973 4.135716 6.276992 3.672975 4.880790 6.178309 4.670061 6.049394 5.329753 6.292475 2.363071 6.171838 5.373505 6.949430 6.251355 6.984785 0.000000 2.447501 3.828162 2.139123 1.096129 3.280812 2.190063 3.524175 3.925607 2.185591 3.337541 4.734498 2.599465 2.705546 5.928283 4.975842 7.092940 6.318644 7.259368 3.702860 0.000000 5.992475 5.923413 2.150809 3.292955 1.095917 3.919755 3.510418 2.161221 3.342472 2.190402 4.683145 2.627604 5.291926 5.480893 5.342320 6.696926 6.583942 7.176440 7.343105 4.165930 0.000000 2.535382 3.085607 2.601879 2.128705 3.362771 1.094878 2.200786 2.966773 3.478431 4.073131 2.752299 3.828724 2.093887 4.113102 2.587976 5.041904 3.898864 4.955931 3.891382 2.462396 4.266828 0.000000 3.925605 2.529785 3.496087 2.917395 2.926495 2.155124 1.099982 2.144565 2.814266 2.819516 2.116322 4.842225 2.635391 2.582473 3.352841 3.957711 4.498414 4.737701 4.904380 3.873203 3.870319 3.068931 0.000000 5.289358 4.896862 2.675782 3.415697 2.161448 2.981449 2.183160 1.099074 4.095448 3.482764 2.674025 3.908581 4.381832 3.605187 3.074018 4.602232 4.199031 4.847329 6.630734 4.337101 2.461585 2.988639 3.043445 0.000000 5.763846 4.807757 3.382031 3.814459 2.174610 3.484300 2.177007 1.097714 3.820336 2.842344 2.865578 4.573051 4.629064 3.227341 3.891404 4.426723 4.931749 5.152482 6.972971 4.897420 2.477325 3.984317 2.373291 1.755719 0.000000 4.047382 4.526796 2.896933 2.177405 3.145207 3.481126 4.106557 4.206004 1.096761 2.156969 5.590675 3.022553 3.875532 6.439567 6.333571 7.788718 7.701373 8.341700 4.975291 2.369702 3.885003 4.270021 3.895091 5.017676 4.792808 0.000000 3.408044 3.046473 3.304572 2.210324 3.201622 2.704512 3.024033 3.618353 1.094388 2.184583 4.379241 4.096930 2.765499 5.026633 5.309901 6.361231 6.587413 7.037571 4.236015 2.775732 4.177051 3.747119 2.488455 4.578947 4.073796 1.763472 0.000000 5.329442 4.556801 3.300987 3.204756 2.199914 3.635876 3.010871 2.649641 2.187218 1.094946 4.344560 4.099614 4.388048 4.731273 5.501538 6.113715 6.727499 6.986658 6.366256 4.173517 2.765781 4.561913 2.485135 3.707367 2.557405 2.903606 2.341845 0.000000 5.713956 5.623479 2.906756 3.160766 2.175171 4.231434 4.108082 3.453447 2.157910 1.096440 5.576504 3.036674 5.127063 6.229728 6.503745 7.605786 7.831804 8.313251 6.826115 3.878310 2.388463 4.989678 3.899236 4.283375 3.653764 2.258159 2.894380 1.767051 0.000000 4.767284 6.106099 2.104669 2.732153 3.391061 3.964673 4.899237 4.504942 3.581743 3.942060 6.102819 1.095547 4.980159 7.356410 6.196413 8.500543 7.519217 8.571350 6.028900 2.445321 3.667232 3.864594 5.456434 4.571342 5.445706 3.455343 4.585358 5.015110 4.000014 0.000000 5.281962 6.141205 2.152106 2.747635 2.746113 4.214198 4.796540 4.211773 2.765844 2.772347 6.218877 1.094766 5.214340 7.270917 6.686714 8.557604 8.067152 8.907125 6.492611 2.868881 2.905327 4.540261 5.052191 4.607298 4.911190 2.438890 3.844678 3.854188 2.457200 1.772011 0.000000 5.946980 6.778982 2.104358 3.393012 2.729044 4.494945 4.899823 3.974115 3.934566 3.580550 6.093829 1.095617 5.793249 7.216573 6.333048 8.373457 7.625173 8.552479 7.302885 3.642605 2.469830 4.483357 5.458861 3.945307 4.707624 3.982335 5.010119 4.582454 3.461955 1.756882 1.771669 0.000000 5.732236 3.796930 5.531637 5.197584 4.741544 4.111550 2.733389 3.429937 5.166608 4.864180 2.161513 6.935981 4.375395 1.086525 3.405412 2.146846 3.876133 3.395651 6.484520 6.136303 5.402220 4.679645 2.379325 3.933452 3.043927 6.236839 4.748052 4.217567 5.864397 7.587870 7.246284 7.355323 0.000000 4.026026 3.901950 4.081479 3.980766 4.463425 2.690374 2.773862 3.451977 5.177329 5.430070 2.183072 5.363963 3.387634 3.416794 1.083106 3.871237 2.117755 3.375007 5.118055 4.425205 5.167765 1.967691 3.760432 3.027467 4.222300 6.092152 5.324942 5.682480 6.411607 5.465656 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0.16238 1.17438 0.81409 0.75536 0.51079 0.93477 0.76884 0.92184 0.05722 0.23186 0.07083 1.17438 0.81406 0.75409 0.51990 0.92921 0.76810 0.92840 0.00050 0.23962 0.13693 1.17437 0.81413 0.75450 0.51858 0.94217 0.77652 0.90920 0.14174 0.22728 -0.00579 1.17427 0.81432 0.75020 0.65897 0.98440 0.72226 0.96311 0.20120 0.07367 0.18361 0.52016 0.19700 0.52312 0.23707 0.51565 0.21481 0.51908 0.23619 0.51603 0.24485 0.51886 0.27561 0.52021 0.23933 0.51873 0.24398 0.51876 0.25660 0.52089 0.23635 0.51717 0.25044 0.52177 0.27818 0.51709 0.25079 0.52135 0.24103 0.52407 0.24167 0.52142 0.25193 0.52181 0.25253 0.52108 0.24991 0.51639 0.24875 0.51407 0.24302 0.51476 0.24867 -2.3384 0.4648 -0.2063 2.3930 -104.7832 -104.4730 -112.7421 -1.9933 -2.3724 -5.8016 2.5495 2.8598 -5.4093 -1.9933 -2.3724 -5.8016 35.7529 61.0903 -2.4995 -22.3374 -4.9468 -3.9163 19.9750 -4.3101 -3.3211 -11.9837 -3798.6291 -1719.9747 -713.7381 -13.9415 18.1099 -48.6068 -5.2686 -4.2731 -12.5917 -1035.3324 -759.8274 -474.7755 -18.0813 2.6655 -18.6024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:12,19,18,16,17,14,15,10,9,8,11,5,7,4,6,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,18.1/rA:40OO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s4;s5s9;s7;s3;s1s2s6;s11;s11;s14;s15;s16s17;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326479 0.000000 4.448931 4.632145 0.000000 3.253400 3.297930 1.495073 0.000000 5.227007 4.780938 1.501080 2.317035 0.000000 2.404204 2.482618 2.454217 1.569616 2.895289 0.000000 3.683084 2.961357 2.958193 2.582507 2.573331 1.563424 0.000000 4.935319 4.404524 2.451520 2.890295 1.546213 2.564248 1.557789 0.000000 4.187792 3.349947 2.441943 1.570227 2.470667 2.611263 3.024917 3.272930 0.000000 5.373086 4.398988 2.441537 2.467226 1.572124 3.291588 3.024417 2.588447 1.565426 0.000000 3.999287 3.452884 4.266900 3.940257 3.925780 2.562159 1.529402 2.560357 4.510762 4.507745 0.000000 5.443539 5.785528 1.481451 2.491561 2.503864 3.791595 4.421597 3.789650 3.114405 3.115244 5.747791 0.000000 1.398327 1.254893 3.808245 2.534797 4.248622 1.520056 2.535936 3.897717 3.162299 4.228591 3.099734 4.980103 0.000000 4.619152 3.564796 5.497985 4.983203 5.003449 3.616839 2.559963 3.663719 5.253934 5.273292 1.417608 6.971925 3.670002 0.000000 4.379766 4.510917 4.630236 4.569983 4.518154 3.195050 2.568792 3.143399 5.474851 5.450489 1.420237 6.046332 3.872124 2.437094 0.000000 5.464188 4.673716 6.725411 6.266905 6.276232 4.810616 3.865219 4.844021 6.646646 6.659084 2.464040 8.206803 4.759508 1.413879 2.820086 0.000000 5.259774 5.428832 6.033027 5.940353 5.894147 4.498673 3.869018 4.461205 6.820724 6.798833 2.463543 7.432661 4.914459 2.818587 1.411883 2.442429 0.000000 5.752510 5.504420 6.956908 6.677429 6.657458 5.175732 4.382365 5.173281 7.330345 7.324112 2.852978 8.412351 5.297605 2.450143 2.450811 1.413358 1.415030 0.000000 1.483460 2.727426 5.846047 4.538953 6.574785 3.777414 4.902009 6.273470 5.205535 6.512831 5.058857 6.762078 2.439400 5.349215 5.500755 6.027586 6.159692 6.408420 0.000000 3.001759 3.600408 2.142423 1.104038 3.302013 2.192091 3.529918 3.932685 2.245288 3.401580 4.739933 2.635715 2.735381 5.771551 5.232341 6.988221 6.546204 7.328004 4.187533 0.000000 6.261505 5.881777 2.143619 3.296938 1.104558 3.937229 3.526503 2.183174 3.399404 2.241164 4.730326 2.642319 5.335637 5.815423 5.163673 7.017063 6.484702 7.309793 7.638593 4.172209 0.000000 2.424748 3.303525 2.614556 2.153787 3.344504 1.103339 2.206466 2.922744 3.523308 4.105300 2.764523 3.872151 2.139804 3.993226 2.868237 4.978371 4.126079 5.038310 3.895915 2.473767 4.237652 0.000000 3.999560 2.591874 3.507359 2.886412 2.901314 2.157427 1.106899 2.175811 2.746639 2.762858 2.138500 4.864325 2.650257 2.585568 3.447533 3.997813 4.601857 4.826172 5.009062 3.848349 3.875471 3.078769 0.000000 5.170139 5.070199 2.659054 3.382565 2.157908 2.941154 2.197330 1.105192 4.121447 3.524094 2.735637 3.919784 4.361951 4.008706 2.774821 4.976765 4.045943 4.996820 6.578768 4.280797 2.481435 2.877247 3.087359 0.000000 5.821824 4.958572 3.427741 3.851242 2.194412 3.506428 2.184148 1.107142 3.896779 2.905385 2.863562 4.644024 4.675196 3.647542 3.553421 4.762094 4.689446 5.203309 7.076659 4.932848 2.518830 3.948547 2.432606 1.784048 0.000000 4.727939 4.061519 2.969887 2.208572 3.222522 3.512055 4.113516 4.270980 1.104470 2.217760 5.592221 3.129825 3.903239 6.327555 6.510581 7.715788 7.864562 8.399470 5.616256 2.432455 3.969865 4.319910 3.831946 5.057737 4.890264 0.000000 3.935931 2.562449 3.362168 2.230546 3.249315 2.704542 2.991797 3.654825 1.103549 2.234755 4.319782 4.187644 2.767641 4.792833 5.459723 6.177065 6.706540 7.018078 4.736177 2.821902 4.242553 3.762635 2.398384 4.589589 4.147179 1.779286 0.000000 5.735824 4.363697 3.361544 3.246411 2.228402 3.670727 2.987305 2.677990 2.231796 1.104508 4.311250 4.189738 4.445050 4.821204 5.419147 6.193635 6.669197 7.004514 6.779864 4.242975 2.819647 4.579285 2.421940 3.745002 2.609295 2.975712 2.407427 0.000000 6.283028 5.362362 2.974647 3.219245 2.218052 4.291011 4.113810 3.492961 2.218071 1.104525 5.589200 3.137497 5.209292 6.351101 6.481496 7.731383 7.837435 8.391717 7.394209 3.974716 2.433664 5.039196 3.848544 4.326162 3.707020 2.363095 2.975752 1.779377 0.000000 5.223785 5.966900 2.118088 2.767475 3.444398 4.014129 4.954273 4.549737 3.662158 4.026291 6.186110 1.104628 5.045126 7.442292 6.360927 8.623971 7.705715 8.744641 6.485418 2.466089 3.684061 3.905966 5.470056 4.563250 5.507110 3.550006 4.660521 5.102760 4.108243 0.000000 5.895490 5.942828 2.197431 2.815222 2.827981 4.302949 4.874887 4.294615 2.873131 2.873950 6.319923 1.116452 5.324827 7.423290 6.813320 8.736230 8.220970 9.092368 7.098803 2.941809 2.946274 4.613756 5.083607 4.651812 5.015786 2.566462 3.964944 3.967443 2.573815 1.796752 0.000000 6.340717 6.698588 2.116491 3.432787 2.778420 4.548527 4.953844 4.015554 4.025246 3.662681 6.183622 1.104525 5.868236 7.458026 6.336980 8.635083 7.683649 8.738812 7.715133 3.677047 2.474032 4.507198 5.479377 3.951488 4.758135 4.100696 5.101402 4.663684 3.557668 1.784495 1.796579 0.000000 4.800044 3.223688 5.667610 5.001949 5.059163 3.813999 2.752224 3.904117 4.951275 4.996960 2.173604 7.093650 3.676906 1.096613 3.430516 2.179058 3.915097 3.442657 5.395109 5.815493 5.914861 4.446153 2.311708 4.505223 3.781168 5.984132 4.320587 4.396124 6.039363 7.622113 7.385570 7.656210 0.000000 4.400063 4.912614 4.070340 4.256292 4.174769 3.087416 2.777151 2.994404 5.372853 5.333102 2.183384 5.383474 4.045478 3.435027 1.097222 3.917258 2.171863 3.440192 5.676474 4.838575 4.720788 2.473607 3.830153 2.325600 3.618660 6.336829 5.565880 5.504470 6.288860 5.626791 6.262508 5.583324 4.341554 0.000000 6.183506 5.161899 7.662628 7.116575 7.142151 5.693008 4.736720 5.745101 7.342133 7.365668 3.452755 9.140315 5.464386 2.177610 3.916177 1.096114 3.438003 2.179481 6.550582 7.835193 7.890685 5.955865 4.670953 5.973162 5.554430 8.389851 6.753191 6.788345 8.419642 9.579910 9.599603 9.600721 2.505995 5.013358 0.000000 5.862115 6.343973 6.559318 6.601758 6.538955 5.221725 4.743877 5.165410 7.623099 7.591236 3.453254 7.876305 5.705539 3.914778 2.176257 3.437077 1.096205 2.179868 6.768126 7.126099 7.035157 4.656884 5.574790 4.554684 5.444193 8.634466 7.601051 7.549134 8.594145 8.070376 8.754645 8.036040 5.011268 2.495796 4.346131 0.000000 6.633356 6.457364 8.020162 7.751393 7.729787 6.236149 5.478320 6.232767 8.419665 8.412390 3.948934 9.465058 6.284338 3.444781 3.444639 2.182156 2.183266 1.095958 7.166657 8.368561 8.347544 6.044203 5.900126 6.000436 6.216417 9.485387 8.083279 8.068113 9.476051 9.770989 10.169158 9.763994 4.349725 4.344594 2.515060 2.514326 0.000000 2.059059 3.793123 6.359991 5.157376 7.253704 4.461764 5.695916 6.984466 6.001502 7.323004 5.787578 7.166469 3.317841 6.174144 6.006267 6.737266 6.580325 6.931982 1.098953 4.642226 8.274860 4.342753 5.938782 7.157522 7.857352 6.338494 5.657034 7.684995 8.171582 6.736083 7.578211 8.089866 6.340262 6.063062 7.295946 7.038913 7.615422 0.000000 2.130928 2.711424 6.427110 5.144030 6.967149 4.135495 4.967755 6.450925 5.707551 6.895146 4.847654 7.488375 2.729080 4.868570 5.326810 5.373292 5.789723 5.817483 1.102819 4.986069 8.045175 4.303795 4.999832 6.773329 7.136068 6.244786 5.098737 6.998742 7.847857 7.318584 7.838820 8.403799 4.899968 5.700716 5.769864 6.449080 6.493436 1.816709 0.000000 2.135070 2.712286 6.012742 4.590828 6.713427 4.127730 5.260489 6.601125 4.981037 6.406807 5.643990 6.804719 2.735898 5.875789 6.273363 6.682355 7.032232 7.225141 1.103201 4.173877 7.789196 4.459856 5.178426 7.047247 7.374107 5.225358 4.427136 6.674441 7.198053 6.542950 6.971191 7.830605 5.729850 6.453240 7.135364 7.712954 8.023039 1.817521 1.796876 0.000000 0.5161472 0.2938072 0.2285090 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 228 228 229 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 11244 LenP2D= 36510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.23D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.014089343350 -826.037688804100 -0.023599460750 -826.250590433746 -0.212901629646 -825.501232049367 0.749358384379 -826.307208239758 -0.805976190391 -826.378758006622 -0.071549766863 -826.380066647204 -0.001308640582 -826.380166252915 -0.000099605711 -826.380185911973 -0.000019659058 -826.380434284392 -0.000248372419 -826.380434686406 -0.000000402014 -826.380434928986 -0.000000242580 -826.380435383777 -0.000000454791 -826.380435441063 -0.000000057286 -826.380435444072 -0.000000003009 -826.380435444296 -0.000000000225 -826.380435444292 0.000000000004 -826.380435444319 -0.000000000027 -826.380435444 18 8.234238198010e+02 -4.954186913759e+03 1.790115603269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.19988746e-01 1.82880815e-01 -8.11635474e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011712076 0.002196395 -0.015435721 0.021881903 0.021937308 0.033691799 -0.004304871 -0.004585600 -0.019991702 0.003891974 -0.001704268 -0.005472358 0.018378855 -0.005189951 -0.000360184 -0.004380386 -0.003166969 0.003037014 -0.004865365 -0.000148373 0.000411655 0.000654242 -0.004480957 -0.003349466 -0.005305279 0.011338435 0.012693344 -0.006435543 -0.006889294 0.016221601 -0.029567946 0.002721093 0.003017928 -0.001859873 -0.001341286 -0.010103472 -0.005696019 -0.033143602 -0.016983808 0.005428046 -0.003524141 0.007683214 0.008750289 -0.000961673 -0.012781628 0.006597794 -0.003488445 0.008525092 0.004529907 0.001452469 -0.008523267 0.014058684 0.001249267 -0.003036781 -0.000536553 0.024071637 0.002959961 0.001691430 0.001557931 -0.005266315 -0.002825739 -0.003261339 -0.005322385 -0.001186485 -0.002968395 -0.006364413 -0.001705431 0.003086819 0.004299963 -0.000003246 -0.000337978 -0.005362328 0.002986507 -0.003161144 0.005464631 -0.004050314 0.004814901 -0.000185734 0.002753694 0.005372877 0.003755671 0.003241562 -0.003053809 0.004434636 -0.003699324 -0.004748483 0.002487139 -0.001081818 0.005034713 -0.003614501 -0.011027733 0.000321072 0.008968043 0.000231463 -0.005969823 -0.001644255 -0.004373220 -0.000246405 0.005728721 -0.008542797 0.001856152 -0.002659360 0.004718304 -0.001270691 0.004888823 0.002426648 0.001841901 -0.006291570 0.006911074 0.000555038 -0.001145861 -0.004049695 -0.000528191 -0.005077237 0.006264823 0.002627239 0.003430515 0.001812512 0.002135571 0.007272594 0.033691799 0.008662847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -826.399888410013 -826.399904841552 -0.000016431540 -826.399904431380 0.000000410172 -826.399904945742 -0.000000514362 -826.399904972200 -0.000000026458 -826.399904978903 -0.000000006703 -826.399904979206 -0.000000000303 -826.399904979232 -0.000000000025 -826.399904979 8 8.221936323674e+02 -4.909228988809e+03 1.768412421321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803762 -18.756565 -13.985005 -10.020933 -9.946639 -9.929610 -9.921469 -9.911591 -9.910010 -9.906192 -9.905930 -9.899781 -9.899127 -9.898822 -9.896748 -9.895532 -9.890069 -9.888418 -9.888148 -1.003058 -0.924879 -0.853470 -0.773173 -0.736574 -0.699002 -0.691214 -0.666477 -0.662664 -0.650060 -0.614164 -0.589730 -0.562905 -0.538682 -0.520730 -0.515495 -0.499796 -0.469055 -0.461486 -0.450993 -0.431657 -0.426074 -0.415580 -0.407836 -0.396117 -0.394483 -0.391150 -0.381403 -0.366192 -0.365062 -0.361354 -0.356303 -0.351919 -0.351187 -0.345801 -0.327194 -0.313691 -0.310613 -0.309263 -0.303354 -0.294534 -0.290647 -0.281049 -0.276571 -0.269738 -0.265356 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2.392573 2.621465 2.430372 2.183460 2.348960 2.455453 2.494444 2.397835 2.838081 2.625546 2.643768 2.682024 2.789122 2.656232 2.950423 2.950358 3.022392 2.888095 2.942016 2.853274 3.008913 2.866227 2.963138 2.717264 2.828915 2.963696 2.790479 2.673015 2.682005 2.768802 2.779236 2.685258 2.696548 2.848360 2.910355 2.812638 2.678253 2.713629 2.792316 2.817268 2.765541 2.882537 2.964703 2.848894 2.999510 3.018394 2.979950 3.493081 3.847991 3.252427 5.079980 5.415335 57.410254 57.405038 57.391709 57.410223 57.406718 57.404713 57.400562 57.411545 57.402510 57.399039 57.395780 57.385119 57.392149 57.392869 57.387346 57.382395 80.071862 105.848315 105.838447 8.221936323674D+02 PT4215.600S 2017-05-18T03:47:44.000+02:00 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.242286 -0.200602 -0.044729 -0.210922 -0.130328 -0.256835 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221 222 223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80376 -18.75657 -13.98500 -10.02093 -9.94664 -9.92961 -9.92147 -9.91159 -9.91001 -9.90619 -9.90593 -9.89978 -9.89913 -9.89882 -9.89675 -9.89553 -9.89007 -9.88842 -9.88815 -1.00306 -0.92488 -0.85347 -0.77317 -0.73657 -0.69900 -0.69121 -0.66648 -0.66266 -0.65006 -0.61416 -0.58973 -0.56291 -0.53868 -0.52073 -0.51550 -0.49980 -0.46905 -0.46149 -0.45099 -0.43166 -0.42607 -0.41558 -0.40784 -0.39612 -0.39448 -0.39115 -0.38140 -0.36619 -0.36506 -0.36135 -0.35630 -0.35192 -0.35119 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85923 0.95423 0.89471 1.24887 0.97398 1.18610 0.46904 0.15212 0.39167 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EM64L-G09RevD.01 114 C1[X(C16H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:12,19,18,16,17,14,15,10,9,8,11,5,7,4,6,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,18.1/rA:40OO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s4;s5s9;s7;s3;s1s2s6;s11;s11;s14;s15;s16s17;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8828.inp" -scrdir="/scratch/" chk=000052940-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000606 0.000087 0.105278 0.022414 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.023913e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.2230341828 232 540 232 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:12,19,18,16,17,14,15,10,9,8,11,5,7,4,6,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,18.1/rA:40OO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s4;s5s9;s7;s3;s1s2s6;s11;s11;s14;s15;s16s17;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326479 0.000000 4.448931 4.632144 0.000000 3.253401 3.297930 1.495072 0.000000 5.227007 4.780938 1.501080 2.317035 0.000000 2.404204 2.482618 2.454216 1.569616 2.895289 0.000000 3.683084 2.961357 2.958192 2.582507 2.573330 1.563424 0.000000 4.935318 4.404524 2.451520 2.890295 1.546213 2.564248 1.557788 0.000000 4.187792 3.349947 2.441943 1.570227 2.470668 2.611264 3.024917 3.272931 0.000000 5.373086 4.398988 2.441537 2.467225 1.572125 3.291588 3.024417 2.588448 1.565426 0.000000 3.999286 3.452884 4.266900 3.940257 3.925780 2.562160 1.529403 2.560357 4.510762 4.507745 0.000000 5.443540 5.785528 1.481451 2.491560 2.503864 3.791595 4.421597 3.789649 3.114405 3.115243 5.747791 0.000000 1.398326 1.254894 3.808245 2.534797 4.248622 1.520056 2.535936 3.897716 3.162300 4.228591 3.099734 4.980103 0.000000 4.619152 3.564796 5.497984 4.983203 5.003449 3.616839 2.559963 3.663718 5.253935 5.273292 1.417607 6.971925 3.670002 0.000000 4.379766 4.510917 4.630236 4.569983 4.518154 3.195051 2.568793 3.143399 5.474852 5.450490 1.420237 6.046332 3.872124 2.437094 0.000000 5.464188 4.673716 6.725411 6.266905 6.276232 4.810616 3.865220 4.844021 6.646646 6.659084 2.464040 8.206803 4.759508 1.413880 2.820086 0.000000 5.259775 5.428832 6.033027 5.940354 5.894147 4.498674 3.869019 4.461205 6.820725 6.798833 2.463543 7.432661 4.914459 2.818587 1.411883 2.442429 0.000000 5.752510 5.504421 6.956908 6.677430 6.657458 5.175733 4.382366 5.173281 7.330346 7.324113 2.852978 8.412351 5.297606 2.450144 2.450810 1.413359 1.415030 0.000000 1.483459 2.727426 5.846046 4.538953 6.574785 3.777413 4.902009 6.273470 5.205534 6.512830 5.058856 6.762078 2.439400 5.349215 5.500755 6.027586 6.159692 6.408420 0.000000 3.001759 3.600409 2.142422 1.104039 3.302013 2.192092 3.529918 3.932685 2.245289 3.401580 4.739934 2.635715 2.735381 5.771552 5.232342 6.988222 6.546205 7.328005 4.187533 0.000000 6.261505 5.881777 2.143619 3.296937 1.104557 3.937229 3.526502 2.183174 3.399404 2.241164 4.730326 2.642318 5.335637 5.815422 5.163673 7.017063 6.484702 7.309792 7.638592 4.172209 0.000000 2.424748 3.303525 2.614556 2.153787 3.344504 1.103339 2.206466 2.922744 3.523309 4.105300 2.764523 3.872152 2.139803 3.993226 2.868238 4.978372 4.126079 5.038310 3.895914 2.473767 4.237653 0.000000 3.999560 2.591874 3.507359 2.886412 2.901314 2.157427 1.106899 2.175811 2.746639 2.762858 2.138500 4.864325 2.650257 2.585568 3.447534 3.997814 4.601857 4.826173 5.009062 3.848350 3.875470 3.078769 0.000000 5.170139 5.070199 2.659055 3.382565 2.157908 2.941154 2.197330 1.105192 4.121448 3.524095 2.735637 3.919784 4.361950 4.008705 2.774821 4.976765 4.045943 4.996820 6.578768 4.280797 2.481435 2.877248 3.087359 0.000000 5.821824 4.958573 3.427742 3.851242 2.194413 3.506428 2.184148 1.107143 3.896780 2.905386 2.863563 4.644024 4.675196 3.647542 3.553422 4.762094 4.689446 5.203309 7.076659 4.932849 2.518830 3.948548 2.432606 1.784049 0.000000 4.727938 4.061518 2.969886 2.208571 3.222522 3.512055 4.113515 4.270980 1.104469 2.217759 5.592221 3.129824 3.903239 6.327554 6.510581 7.715788 7.864562 8.399470 5.616256 2.432455 3.969865 4.319910 3.831946 5.057736 4.890264 0.000000 3.935931 2.562449 3.362168 2.230546 3.249315 2.704542 2.991797 3.654825 1.103549 2.234755 4.319782 4.187644 2.767642 4.792833 5.459723 6.177066 6.706540 7.018078 4.736177 2.821903 4.242553 3.762636 2.398384 4.589589 4.147179 1.779286 0.000000 5.735824 4.363697 3.361543 3.246411 2.228402 3.670727 2.987305 2.677990 2.231797 1.104508 4.311250 4.189738 4.445051 4.821204 5.419147 6.193636 6.669197 7.004514 6.779863 4.242976 2.819647 4.579285 2.421939 3.745002 2.609295 2.975712 2.407427 0.000000 6.283028 5.362362 2.974646 3.219245 2.218053 4.291011 4.113810 3.492961 2.218072 1.104525 5.589200 3.137496 5.209292 6.351101 6.481497 7.731383 7.837435 8.391717 7.394209 3.974716 2.433664 5.039196 3.848544 4.326162 3.707021 2.363095 2.975752 1.779378 0.000000 5.223786 5.966900 2.118088 2.767476 3.444397 4.014129 4.954273 4.549737 3.662159 4.026291 6.186110 1.104628 5.045126 7.442292 6.360928 8.623972 7.705716 8.744641 6.485418 2.466090 3.684061 3.905967 5.470055 4.563250 5.507111 3.550006 4.660521 5.102760 4.108243 0.000000 5.895490 5.942828 2.197432 2.815222 2.827982 4.302949 4.874887 4.294615 2.873131 2.873950 6.319923 1.116452 5.324828 7.423290 6.813321 8.736230 8.220970 9.092368 7.098802 2.941809 2.946275 4.613757 5.083607 4.651812 5.015787 2.566462 3.964944 3.967443 2.573815 1.796752 0.000000 6.340717 6.698587 2.116491 3.432787 2.778419 4.548526 4.953843 4.015553 4.025246 3.662681 6.183622 1.104525 5.868236 7.458025 6.336980 8.635083 7.683649 8.738811 7.715132 3.677047 2.474032 4.507198 5.479376 3.951488 4.758135 4.100695 5.101402 4.663683 3.557667 1.784495 1.796580 0.000000 4.800043 3.223688 5.667610 5.001949 5.059163 3.813999 2.752224 3.904117 4.951276 4.996961 2.173603 7.093650 3.676906 1.096612 3.430516 2.179058 3.915096 3.442657 5.395109 5.815494 5.914861 4.446153 2.311709 4.505223 3.781168 5.984132 4.320587 4.396124 6.039364 7.622114 7.385571 7.656210 0.000000 4.400063 4.912614 4.070340 4.256292 4.174769 3.087416 2.777152 2.994403 5.372854 5.333102 2.183384 5.383475 4.045478 3.435026 1.097221 3.917258 2.171863 3.440191 5.676474 4.838576 4.720788 2.473607 3.830153 2.325600 3.618661 6.336829 5.565880 5.504470 6.288860 5.626792 6.262509 5.583324 4.341553 0.000000 6.183506 5.161900 7.662628 7.116576 7.142151 5.693008 4.736720 5.745101 7.342134 7.365668 3.452755 9.140315 5.464387 2.177610 3.916177 1.096114 3.438002 2.179481 6.550582 7.835194 7.890685 5.955865 4.670954 5.973162 5.554430 8.389852 6.753191 6.788345 8.419643 9.579910 9.599604 9.600720 2.505995 5.013358 0.000000 5.862115 6.343974 6.559318 6.601758 6.538955 5.221726 4.743877 5.165410 7.623100 7.591237 3.453254 7.876304 5.705538 3.914779 2.176256 3.437077 1.096205 2.179868 6.768126 7.126099 7.035156 4.656884 5.574791 4.554683 5.444194 8.634466 7.601052 7.549134 8.594145 8.070376 8.754645 8.036039 5.011268 2.495795 4.346131 0.000000 6.633356 6.457364 8.020162 7.751393 7.729787 6.236150 5.478320 6.232767 8.419665 8.412390 3.948934 9.465058 6.284338 3.444781 3.444638 2.182155 2.183266 1.095958 7.166657 8.368562 8.347543 6.044203 5.900127 6.000436 6.216417 9.485386 8.083279 8.068113 9.476051 9.770989 10.169159 9.763994 4.349725 4.344593 2.515059 2.514327 0.000000 2.059059 3.793123 6.359991 5.157377 7.253704 4.461764 5.695916 6.984466 6.001502 7.323004 5.787577 7.166469 3.317841 6.174144 6.006267 6.737267 6.580326 6.931983 1.098952 4.642226 8.274860 4.342753 5.938782 7.157522 7.857353 6.338493 5.657034 7.684995 8.171582 6.736083 7.578211 8.089866 6.340262 6.063062 7.295947 7.038913 7.615422 0.000000 2.130928 2.711423 6.427109 5.144031 6.967149 4.135495 4.967755 6.450924 5.707551 6.895146 4.847653 7.488375 2.729080 4.868569 5.326810 5.373292 5.789724 5.817484 1.102820 4.986070 8.045175 4.303795 4.999832 6.773329 7.136068 6.244786 5.098737 6.998742 7.847857 7.318584 7.838820 8.403799 4.899967 5.700716 5.769864 6.449081 6.493436 1.816709 0.000000 2.135070 2.712285 6.012742 4.590828 6.713427 4.127730 5.260489 6.601125 4.981037 6.406807 5.643990 6.804719 2.735898 5.875789 6.273363 6.682355 7.032232 7.225142 1.103201 4.173878 7.789196 4.459856 5.178426 7.047247 7.374108 5.225359 4.427136 6.674441 7.198053 6.542951 6.971191 7.830605 5.729850 6.453240 7.135365 7.712953 8.023038 1.817520 1.796876 0.000000 C16H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:12,19,18,16,17,14,15,10,9,8,11,5,7,4,6,13,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,16.3,18.1/rA:40OO1NCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5s7;s4;s5s9;s7;s3;s1s2s6;s11;s11;s14;s15;s16s17;s1;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5161472 0.2938072 0.2285090 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61887 LenC2= 11244 LenP2D= 36510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.23D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.062393686337 -826.060507907782 0.001885778555 -826.254570943085 -0.194063035304 -825.649995808776 0.604575134309 -826.345198664224 -0.695202855447 -826.396911296643 -0.051712632419 -826.399414662944 -0.002503366301 -826.399498761801 -0.000084098857 -826.399513523800 -0.000014761999 -826.399870294567 -0.000356770767 -826.399870551835 -0.000000257268 -826.399870783129 -0.000000231295 -826.399871259361 -0.000000476231 -826.399871326645 -0.000000067285 -826.399871331086 -0.000000004441 -826.399871330212 0.000000000874 -826.399871330245 -0.000000000033 -826.399871330213 0.000000000032 -826.399871330 18 8.221937643276e+02 -4.909229574929e+03 1.768412905089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 402653184 MDV= 37200005 LenX= 37200005 LenY= 37145740 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606151. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.68D+02 7.63D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.14D+02 3.88D+00. 120 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.22D-01 6.13D-02. 120 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 7.02D-05 6.38D-04. 71 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.45D-08 1.32D-05. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.03D-12 8.71D-08. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 7.95D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 557 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.626 3.277 152.505 1.263 4.785 159.473 331.419 3.927 232.967 8.733 20.254 338.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9373.400S 2017-05-18T06:11:16.000+02:00 -18.80376 -18.75655 -13.98500 -10.02091 -9.94664 -9.92960 -9.92147 -9.91158 -9.91001 -9.90619 -9.90593 -9.89978 -9.89913 -9.89882 -9.89674 -9.89553 -9.89007 -9.88841 -9.88815 -1.00305 -0.92487 -0.85347 -0.77317 -0.73657 -0.69900 -0.69121 -0.66647 -0.66266 -0.65006 -0.61416 -0.58973 -0.56290 -0.53868 -0.52073 -0.51549 -0.49979 -0.46905 -0.46149 -0.45099 -0.43166 -0.42607 -0.41557 -0.40783 -0.39611 -0.39448 -0.39115 -0.38140 -0.36619 -0.36506 -0.36135 -0.35630 -0.35192 -0.35119 -0.34580 -0.32719 -0.31369 -0.31061 -0.30926 -0.30335 -0.29453 -0.29064 -0.28105 -0.27657 -0.26974 -0.26535 -0.25328 -0.22293 -0.21816 -0.21090 -0.16596 -0.04472 -0.03169 -0.02851 0.04608 0.06957 0.08543 0.09198 0.09497 0.09782 0.09977 0.10870 0.11007 0.12027 0.12827 0.13252 0.13766 0.14194 0.14327 0.14880 0.15588 0.15727 0.16274 0.16582 0.17198 0.17550 0.17723 0.18309 0.18955 0.19648 0.19687 0.20186 0.20913 0.21604 0.22048 0.22396 0.23448 0.24061 0.24699 0.25711 0.25992 0.26572 0.26902 0.27579 0.28068 0.28423 0.29270 0.29971 0.30574 0.31125 0.31370 0.31898 0.32823 0.33358 0.33600 0.34600 0.35434 0.35850 0.37170 0.37343 0.37908 0.39477 0.39981 0.40245 0.41349 0.41865 0.42390 0.42769 0.43722 0.44065 0.44648 0.45454 0.46244 0.47186 0.47925 0.48294 0.49865 0.51314 0.52101 0.52326 0.53029 0.53634 0.55940 0.56380 0.59084 0.60355 0.60945 0.62767 0.63210 0.64665 0.65768 0.66911 0.69478 0.70902 0.72125 0.75626 0.77502 0.78151 0.79500 0.82055 0.84787 0.85783 0.86611 0.88061 0.89320 0.90065 0.91721 0.92813 0.94394 0.95704 0.97816 0.99183 1.00216 1.02401 1.03941 1.05020 1.05451 1.06867 1.07216 1.08803 1.09724 1.11181 1.12066 1.13654 1.15479 1.15790 1.17604 1.19925 1.20136 1.21375 1.23721 1.26361 1.26506 1.29973 1.33286 1.34914 1.40049 1.44837 1.50529 1.53530 1.56785 1.58366 1.70378 1.78725 22.33766 22.44270 22.51042 22.52474 22.56428 22.56894 22.60015 22.60692 22.63398 22.65293 22.69159 22.69235 22.70216 22.71019 22.73828 22.78960 31.56109 41.51565 41.58047 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.262577 -0.249243 -0.056346 -0.202174 -0.125952 -0.215990 -0.282442 -0.503993 -0.499361 -0.481356 0.525224 -0.650485 0.198452 -0.456537 -0.406826 -0.226564 -0.249167 -0.247556 -0.507976 0.252411 0.227971 0.278752 0.257802 0.229516 0.212754 0.228915 0.251516 0.216714 0.229671 0.229289 0.196789 0.228690 0.240565 0.234499 0.223078 0.221444 0.225706 0.232823 0.245091 0.236872 0.00000 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 O O N C C C C C C C C C C C C C C C C -0.262577 -0.249243 -0.056346 0.050237 0.102018 0.062762 -0.024639 -0.061723 -0.018930 -0.034971 0.525224 0.004284 0.198452 -0.215972 -0.172327 -0.003485 -0.027723 -0.021850 0.206810 0.00000 -5.37040858e-01 1.65339799e-01 -2.41882629e-01 2.12626363e+02 3.27731515e+00 1.52504776e+02 1.26335191e+00 4.78522771e+00 1.59473320e+02 -9.6870 -6.1605 -0.0004 -0.0001 0.0003 9.4718 25.2752 36.0165 49.0825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1324 35.9318 48.9395 70.5873 93.8047 98.0348 113.0750 171.3256 178.9220 190.5287 202.3589 216.5274 233.5060 249.8403 275.9339 315.1398 330.2205 367.5655 391.3720 405.0562 476.8276 510.0056 521.0912 538.5843 615.1980 619.5639 662.7720 694.2442 706.2814 713.2473 743.2929 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