Gaussian 09 GINC-KIMIK2024 CBGUSER 000180367 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,11,9,12,7,8,5,10,6,13,3,4,1,2/CRV:4.3,8.3,10.3,13.1/rA:30O1ONNCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6s7;s5;s6;s9;s10s11;s1s4s10;s2;s5;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13952.inp" -scrdir="/scratch/" chk=000180367.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000180367 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 14 14 14 13 4 14 5 6 21 13 27 7 9 15 8 10 16 8 17 18 19 20 11 22 23 12 13 12 24 25 26 28 29 30 1.2115 1.3883 1.4599 1.4989 1.4987 1.0237 1.419 1.0149 1.5482 1.5459 1.1174 1.5512 1.5166 1.1174 1.5422 1.1041 1.1005 1.1024 1.1029 1.5345 1.1084 1.1077 1.3399 1.4994 1.4988 1.1159 1.1115 1.0978 1.096 1.0968 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 2 2 13 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 17 6 6 6 7 7 19 5 5 5 11 11 22 6 6 12 9 9 9 12 12 24 10 10 11 1 1 4 2 2 2 28 28 29 2 3 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 6 21 21 13 27 27 7 9 15 9 15 15 8 10 16 10 16 16 8 17 18 17 18 18 7 19 20 19 20 20 11 22 23 22 23 23 12 13 13 12 24 25 24 25 25 11 26 26 4 10 10 28 29 30 29 30 30 114.3989 105.9053 111.5307 111.6127 119.0014 111.0949 122.3998 103.8316 112.4522 107.4289 113.1134 110.928 108.8952 104.8448 111.0206 107.5788 111.9662 110.4828 110.7147 105.7904 110.0332 112.066 110.5093 111.9165 106.5802 105.9036 111.361 110.3185 111.9239 110.9395 106.4649 115.1134 108.7613 109.2638 108.4659 109.4081 105.3771 125.6795 114.7133 119.6033 116.837 109.2884 108.1154 107.5176 109.3307 105.1344 126.7871 119.4946 113.6472 122.9147 125.2559 111.7561 110.1092 100.7796 111.4098 110.4383 112.2557 111.2915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 4 4 4 6 6 6 21 21 21 5 5 5 21 21 21 2 2 27 27 3 3 3 9 9 9 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 10 10 10 16 16 16 3 3 8 8 16 16 5 5 5 17 17 17 18 18 18 5 5 5 22 22 22 23 23 23 6 6 13 13 6 6 12 12 9 9 24 24 25 25 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 4 4 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 12 12 13 27 28 29 30 7 9 15 7 9 15 8 10 16 8 10 16 1 10 1 10 8 17 18 8 17 18 8 17 18 11 22 23 11 22 23 11 22 23 7 19 20 7 19 20 7 19 20 12 13 12 13 12 13 6 19 20 6 19 20 6 19 20 12 24 25 12 24 25 12 24 25 11 26 11 26 1 4 1 4 10 26 10 26 10 26 66.765 -83.7511 -64.5118 178.8564 60.7127 -37.4779 85.1496 -155.0495 -159.0888 -36.4613 83.3397 34.2491 -86.843 151.8759 155.8072 34.7151 -86.5659 2.2142 179.2483 149.2675 -33.6984 25.8274 -93.5567 148.0482 -96.3627 144.2533 25.8582 140.9406 21.5565 -96.8385 -70.6741 167.4116 52.8689 46.56 -75.3543 170.103 170.3795 48.4653 -66.0775 -17.2383 -139.1296 102.8785 103.2287 -18.6626 -136.6546 -132.8671 105.2416 -12.7503 55.3548 -125.3706 -61.4495 117.8251 174.7762 -5.9492 -5.2917 116.2381 -125.0022 113.7781 -124.6921 -5.9324 -127.6082 -6.0784 112.6813 61.4386 -60.8684 -174.7926 -176.4879 61.2051 -52.7191 -62.0279 175.665 61.7408 5.1994 -178.0717 -174.0427 2.6862 -95.8106 87.2385 83.5117 -93.4392 -50.0908 133.0172 73.1318 -103.7602 -173.2362 9.8718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6345 LenP2D= 21658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.37D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00428 0.00555 0.00675 0.00878 0.01036 0.01131 0.01303 0.01454 0.01714 0.01982 0.02066 0.02135 0.03052 0.03585 0.03910 0.03973 0.04048 0.04286 0.04715 0.04942 0.05030 0.05195 0.05519 0.05619 0.06122 0.06582 0.07117 0.07205 0.07868 0.08464 0.08914 0.09049 0.09609 0.10015 0.10098 0.10220 0.10795 0.12711 0.15521 0.15739 0.15914 0.15999 0.16158 0.16327 0.17362 0.17819 0.20595 0.22093 0.24666 0.25190 0.25768 0.25986 0.27202 0.27681 0.27899 0.28498 0.28727 0.30059 0.30497 0.30953 0.31843 0.31884 0.31998 0.32441 0.32571 0.32792 0.32873 0.33239 0.33366 0.33509 0.33632 0.34003 0.34010 0.34154 0.34797 0.35640 0.36260 0.42812 0.43628 0.44894 0.46141 0.56223 0.91154 RFO step: Lambda=-3.77031166D-07. 1 2 3 0.00169885 0.00000203 0.00000000 0.00000617 0.00000609 0.00000609 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 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 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 2.40041 2.71992 2.81486 2.81130 2.81094 1.94528 2.62929 1.93127 2.93892 2.94445 2.09280 2.96412 2.91021 2.08460 2.95702 2.08421 2.08848 2.08379 2.08307 2.93135 2.09705 2.09643 2.58821 2.85107 2.86994 2.10135 2.09196 2.08137 2.08250 2.08156 2.09003 1.92381 1.88660 2.00064 1.99591 2.12152 1.96912 2.15607 1.76958 1.99839 1.89908 1.98560 1.93522 1.87445 1.78390 1.99101 1.91888 1.97377 1.92119 1.87442 1.84067 1.90899 1.94886 1.92289 1.96340 1.87901 1.84432 1.93522 1.90938 1.96887 1.93186 1.87434 2.03463 1.89032 1.89052 1.87830 1.90358 1.85894 2.17719 2.00565 2.09673 2.05257 1.89741 1.88635 1.88743 1.89200 1.83634 2.21602 2.05825 2.00509 2.14144 2.13981 1.99999 1.91417 1.81179 1.93081 1.93543 1.93783 1.93015 1.34225 -2.07679 -1.11471 3.09947 1.02864 -0.74070 1.40479 -2.78128 -2.98931 -0.84381 1.25330 0.67340 -1.46327 2.71335 2.92468 0.78800 -1.31856 -0.29632 2.91069 -3.13021 0.07680 0.49204 -1.57553 2.62970 -1.66222 2.55339 0.47544 2.50606 0.43849 -1.63946 -1.19963 2.96358 0.95399 0.82432 -1.29566 2.97794 2.97280 0.85282 -1.15677 -0.32263 -2.46140 1.75773 1.82574 -0.31302 -2.37708 -2.36091 1.78350 -0.28056 0.98632 -2.24676 -1.04264 2.00746 3.11749 -0.11559 -0.10570 2.01141 -2.17112 1.95254 -2.21353 -0.11288 -2.23401 -0.11689 1.98376 1.04154 -1.10934 -3.09390 -3.11534 1.01696 -0.96760 -1.10533 3.02697 1.04241 0.01118 3.05369 -3.03446 0.00805 -0.61156 2.46469 2.44312 -0.76382 -0.78767 2.45042 1.36826 -1.67683 -2.93254 0.30556 -0.00016 -0.00008 0.00009 -0.00009 -0.00010 -0.00010 0.00021 0.00007 -0.00003 0.00005 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00008 0.00006 -0.00001 -0.00001 0.00009 -0.00005 -0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00010 0.00002 0.00025 -0.00011 -0.00022 -0.00015 -0.00001 0.00006 -0.00003 0.00005 0.00002 0.00008 -0.00005 -0.00003 0.00005 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00020 0.00000 0.00001 0.00000 0.00002 -0.00005 -0.00002 -0.00010 0.00025 0.00020 0.00029 0.00032 0.00036 -0.00027 -0.00025 -0.00008 0.00004 0.00007 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-0.00010 0.00032 0.00011 0.00010 -0.00012 0.00025 0.00165 0.00045 0.00186 0.00027 0.00046 0.00030 0.00049 0.00007 0.00026 2.40037 2.71952 2.81528 2.81091 2.81052 1.94502 2.62958 1.93136 2.93888 2.94454 2.09283 2.96416 2.91012 2.08461 2.95706 2.08425 2.08846 2.08384 2.08308 2.93136 2.09709 2.09648 2.58826 2.85123 2.87001 2.10140 2.09199 2.08134 2.08240 2.08156 2.08999 1.92431 1.88709 2.00102 1.99629 2.12236 1.96896 2.15603 1.76958 1.99818 1.89942 1.98557 1.93513 1.87445 1.78389 1.99090 1.91926 1.97346 1.92115 1.87452 1.84082 1.90889 1.94886 1.92301 1.96335 1.87890 1.84423 1.93503 1.90958 1.96883 1.93214 1.87419 2.03455 1.89042 1.89049 1.87847 1.90358 1.85877 2.17732 2.00582 2.09645 2.05270 1.89743 1.88636 1.88732 1.89211 1.83615 2.21616 2.05834 2.00485 2.14139 2.13978 2.00016 1.91409 1.81148 1.93061 1.93562 1.93798 1.93037 1.33941 -2.07722 -1.11397 3.10020 1.02939 -0.74007 1.40529 -2.78068 -2.98990 -0.84455 1.25267 0.67306 -1.46317 2.71312 2.92556 0.78933 -1.31756 -0.29628 2.90932 -3.13285 0.07275 0.49131 -1.57643 2.62901 -1.66268 2.55277 0.47502 2.50569 0.43795 -1.63980 -1.19948 2.96348 0.95405 0.82430 -1.29593 2.97783 2.97265 0.85242 -1.15700 -0.32259 -2.46115 1.75816 1.82548 -0.31309 -2.37696 -2.36129 1.78333 -0.28055 0.98540 -2.24750 -1.04326 2.00703 3.11705 -0.11584 -0.10528 2.01152 -2.17104 1.95299 -2.21339 -0.11277 -2.23365 -0.11685 1.98378 1.04110 -1.10975 -3.09410 -3.11558 1.01676 -0.96759 -1.10567 3.02667 1.04231 0.01150 3.05379 -3.03436 0.00793 -0.61131 2.46634 2.44357 -0.76196 -0.78740 2.45088 1.36856 -1.67634 -2.93246 0.30582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000032 0.006078 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.975047e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 14 14 14 13 4 14 5 6 21 13 27 7 9 15 8 10 16 8 17 18 19 20 11 22 23 12 13 12 24 25 26 28 29 30 1.2702 1.4393 1.4896 1.4877 1.4875 1.0294 1.3914 1.022 1.5552 1.5581 1.1075 1.5685 1.54 1.1031 1.5648 1.1029 1.1052 1.1027 1.1023 1.5512 1.1097 1.1094 1.3696 1.5087 1.5187 1.112 1.107 1.1014 1.102 1.1015 1.106 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 4 5 5 6 2 2 13 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 17 6 6 6 7 7 19 5 5 5 11 11 22 6 6 12 9 9 9 12 12 24 10 10 11 1 1 4 2 2 2 28 28 29 2 3 3 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 6 21 21 13 27 27 7 9 15 9 15 15 8 10 16 10 16 16 8 17 18 17 18 18 7 19 20 19 20 20 11 22 23 22 23 23 12 13 13 12 24 25 24 25 25 11 26 26 4 10 10 28 29 30 29 30 30 110.2261 108.0944 114.6281 114.3571 121.554 112.822 123.5337 101.3895 114.4993 108.8093 113.7664 110.8797 107.3981 102.2099 114.0767 109.9436 113.0887 110.0759 107.3965 105.4624 109.3771 111.6616 110.1737 112.4946 107.6591 105.6717 110.8797 109.3996 112.8077 110.6876 107.392 116.5755 108.3073 108.3189 107.6188 109.0671 106.5094 124.744 114.9153 120.134 117.6036 108.7136 108.08 108.142 108.4036 105.2144 126.9689 117.9291 114.8831 122.6953 122.6022 114.5911 109.6737 103.808 110.6271 110.8918 111.0295 110.5896 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 4 4 4 6 6 6 21 21 21 5 5 5 21 21 21 2 2 27 27 3 3 3 9 9 9 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 10 10 10 16 16 16 3 3 8 8 16 16 5 5 5 17 17 17 18 18 18 5 5 5 22 22 22 23 23 23 6 6 13 13 6 6 12 12 9 9 24 24 25 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 4 4 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 12 13 27 28 29 30 7 9 15 7 9 15 8 10 16 8 10 16 1 10 1 10 8 17 18 8 17 18 8 17 18 11 22 23 11 22 23 11 22 23 7 19 20 7 19 20 7 19 20 12 13 12 13 12 13 6 19 20 6 19 20 6 19 20 12 24 25 12 24 25 12 24 25 11 26 11 26 1 4 1 4 10 26 10 26 10 76.9052 -118.9913 -63.8681 177.5866 58.9368 -42.4392 80.4886 -159.3557 -171.2746 -48.3469 71.8088 38.5831 -83.8391 155.4637 167.5716 45.1493 -75.5479 -16.9777 166.7703 -179.3478 4.4002 28.1917 -90.2714 150.6709 -95.2382 146.2987 27.2409 143.5867 25.1236 -93.9341 -68.7337 169.8005 54.6597 47.2299 -74.2359 170.6233 170.3288 48.863 -66.2778 -18.4851 -141.0276 100.7106 104.6075 -17.935 -136.1968 -135.2705 102.1871 -16.0748 56.5119 -128.7301 -59.7391 115.0189 178.6191 -6.6229 -6.0564 115.2454 -124.3962 111.8725 -126.8257 -6.4673 -127.9992 -6.6974 113.661 59.6761 -63.5606 -177.2676 -178.496 58.2674 -55.4397 -63.3305 173.4328 59.7258 0.6407 174.9633 -173.8615 0.4611 -35.0397 141.2162 139.9805 -43.7636 -45.13 140.399 78.3957 -96.0753 -168.0219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,11,9,12,7,8,5,10,6,13,3,4,1,2/CRV:4.3,8.3,10.3,13.1/rA:30O1ONNCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6s7;s5;s6;s9;s10s11;s1s4s10;s2;s5;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.757866 0.000000 4.642520 5.220985 0.000000 2.312973 1.388321 3.908650 0.000000 5.472189 6.437329 1.498898 5.066925 0.000000 3.343308 4.501961 1.498668 3.245467 2.392471 0.000000 5.390697 6.916407 2.398541 5.604585 1.548153 2.468887 0.000000 4.078966 5.831339 2.417285 4.633682 2.464644 1.551159 1.542176 0.000000 5.542087 6.496051 2.531058 5.116134 1.545867 3.165471 2.581748 3.364533 0.000000 2.411050 3.715759 2.485327 2.416462 3.142757 1.516647 3.404388 2.542893 3.178760 0.000000 4.597474 5.950620 3.200980 4.637889 2.599630 3.124081 3.017391 3.252821 1.534537 2.539031 0.000000 3.202889 4.503093 3.074344 3.240346 3.190446 2.542805 3.587287 3.168951 2.584138 1.339855 1.498780 0.000000 1.211512 2.418979 3.634089 1.419049 4.565668 2.539679 4.764914 3.629427 4.630303 1.499419 3.888729 2.455266 0.000000 3.037705 1.459927 5.685443 2.394442 7.002044 4.819289 7.272478 6.020174 7.331978 4.379222 6.838649 5.413136 3.030720 0.000000 6.515365 7.263515 2.120988 5.914365 1.117399 3.322204 2.209340 3.361420 2.181065 4.190921 3.534586 4.238035 5.562904 7.802806 0.000000 3.251364 4.123256 2.122739 3.072231 3.312033 1.117372 3.316572 2.206267 4.225542 2.178896 4.210268 3.434598 2.561456 4.138212 4.077675 0.000000 6.225458 7.673591 2.932829 6.399656 2.187896 3.174959 1.104090 2.188707 3.450865 4.348272 4.091353 4.661544 5.622628 7.892211 2.357850 3.781028 0.000000 5.786790 7.547605 3.325562 6.230683 2.210863 3.283514 1.100480 2.203700 2.654923 3.874667 2.842946 3.727816 5.269440 7.987439 2.820607 4.219330 1.767344 0.000000 3.731409 5.903702 3.295716 4.772939 3.202034 2.206119 2.205224 1.102363 3.695451 2.578099 3.125033 2.984909 3.543315 6.130969 4.190873 2.864870 2.966039 2.367012 0.000000 4.493334 6.225235 3.034734 5.155773 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,11,9,12,7,8,5,10,6,13,3,4,1,2/CRV:4.3,8.3,10.3,13.1/rA:30O1ONNCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6s7;s5;s6;s9;s10s11;s1s4s10;s2;s5;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855172 0.000000 4.274647 5.931005 0.000000 2.336398 1.439322 4.567464 0.000000 5.292453 6.869219 1.487677 5.450975 0.000000 2.953790 4.989987 1.487484 3.714118 2.408396 0.000000 5.215823 7.245132 2.354918 5.913542 1.555207 2.496978 0.000000 3.809229 6.125102 2.379044 4.920169 2.482908 1.568546 1.564786 0.000000 5.622221 6.638831 2.561920 5.214423 1.558134 3.175704 2.607606 3.385616 0.000000 2.440271 3.787947 2.540340 2.441152 3.192946 1.540017 3.476812 2.593561 3.214819 0.000000 4.930264 5.753702 3.259781 4.417151 2.645114 3.161071 3.091383 3.309665 1.551205 2.585368 0.000000 3.576050 4.251248 3.161335 2.922575 3.251695 2.579082 3.659209 3.214058 2.625996 1.369620 1.518706 0.000000 1.270241 2.470522 3.712662 1.391360 4.628028 2.570123 4.829282 3.662284 4.687655 1.508721 3.945503 2.495363 0.000000 3.125012 1.489560 6.271611 2.402682 7.434702 5.407224 7.844162 6.660863 7.445289 4.529667 6.782423 5.287150 3.131088 0.000000 6.268393 7.814358 2.121806 6.392651 1.107463 3.345639 2.207453 3.385269 2.164758 4.233408 3.550376 4.283135 5.625307 8.292883 0.000000 2.502118 4.822470 2.132810 3.730188 3.339503 1.103123 3.343318 2.205701 4.233294 2.145781 4.222558 3.430448 2.529031 4.956822 4.132505 0.000000 5.905254 8.114024 2.851253 6.805336 2.184786 3.182599 1.102916 2.203485 3.475981 4.401840 4.164829 4.724864 5.664929 8.584059 2.359422 3.796781 0.000000 5.800518 7.692440 3.299623 6.376776 2.215619 3.322152 1.105176 2.234561 2.682866 3.965161 2.929802 3.810632 5.351571 8.453164 2.798396 4.248203 1.782516 0.000000 3.687767 5.912593 3.268791 4.802987 3.220652 2.215667 2.236566 1.102696 3.715381 2.621608 3.178144 3.013317 3.561578 6.624380 4.208405 2.839418 2.999277 2.418006 0.000000 4.030598 6.636309 2.969137 5.546852 3.266186 2.196369 2.209605 1.102313 4.390336 3.414471 4.411805 4.232601 4.203442 6.991288 3.976111 2.331485 2.337475 2.932841 1.776988 0.000000 4.448897 5.660469 1.029396 4.305905 2.132885 2.129619 3.311404 3.327483 2.773125 2.729399 3.517081 3.278657 3.733502 5.930757 2.555764 2.589527 3.817422 4.171252 4.118773 3.930287 0.000000 6.645270 7.663669 3.481176 6.255179 2.178415 4.149533 2.956264 4.057838 1.109711 4.250521 2.163277 3.533837 5.734053 8.525767 2.402049 5.216983 3.676236 2.700338 4.321505 5.015716 3.749443 0.000000 5.866641 6.511159 2.767967 5.098527 2.178329 3.596443 3.537224 4.188389 1.109385 3.484788 2.182043 2.914484 4.819874 7.252056 2.517724 4.543487 4.314999 3.760850 4.592618 5.156179 2.554738 1.778168 0.000000 5.121501 6.276399 3.701282 5.012109 2.920689 3.385094 2.787800 3.014539 2.179356 3.012891 1.111988 2.143518 4.333491 7.332721 3.838488 4.437158 3.848500 2.313365 2.638199 4.070859 4.207491 2.468003 3.091500 0.000000 5.706865 6.076237 4.238197 4.826219 3.563223 4.214850 4.103407 4.403249 2.167392 3.434490 1.107019 2.143250 4.628454 7.225547 4.321118 5.247972 5.148120 3.789637 4.179315 5.504888 4.336753 2.437032 2.487795 1.762984 0.000000 3.794949 3.781410 4.205823 2.648264 4.322481 3.554831 4.717993 4.198922 3.507050 2.121814 2.219741 1.101416 2.663662 5.025716 5.324088 4.266878 5.796552 4.762364 3.826108 5.178019 4.196703 4.309627 3.647406 2.785653 2.352959 0.000000 3.266527 2.063296 4.614159 1.021986 5.335659 4.011628 5.992571 5.229815 4.844094 2.636884 4.056816 2.684437 2.133398 3.105311 6.229500 4.245390 6.940919 6.379326 5.131405 5.996279 4.226131 5.839453 4.584252 4.807570 4.276217 2.245177 0.000000 2.490359 2.130373 5.928117 2.688364 7.163266 4.959204 7.420646 6.132634 7.386246 4.329119 6.786626 5.309689 2.897728 1.102011 8.020195 4.337419 8.071528 8.092167 6.140733 6.311984 5.715502 8.476985 7.307116 7.230674 7.378252 5.231826 3.585586 0.000000 3.972639 2.053123 7.362549 3.304214 8.503436 6.452426 8.868852 7.641721 8.463457 5.526423 7.713373 6.205170 4.087951 1.101512 9.379111 5.988807 9.620174 9.439049 7.525799 7.945501 7.029004 9.529420 8.271388 8.231627 8.090532 5.822457 3.933019 1.814801 0.000000 3.726068 2.145404 6.130716 2.664951 7.344912 5.509988 7.953116 6.911889 7.348760 4.712881 6.868889 5.445159 3.514456 1.105997 8.103747 5.077718 8.663892 8.625215 7.020149 7.279695 5.626130 8.437006 7.004112 7.551401 7.284359 5.251298 3.118147 1.820001 1.814778 0.000000 1.5128296 0.3746847 0.3406431 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6307 LenP2D= 21464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.29D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.378808290470 -649.305505833440 0.073302457030 -649.574400017599 -0.268894184159 -649.581740508008 -0.007340490409 -649.666520055124 -0.084779547116 -649.669125182660 -0.002605127536 -649.669624543283 -0.000499360623 -649.669702859040 -0.000078315757 -649.669708019029 -0.000005159989 -649.669683280479 0.000024738550 -649.669683489394 -0.000000208915 -649.669683446782 0.000000042612 -649.669683549364 -0.000000102582 -649.669683563890 -0.000000014526 -649.669683564144 -0.000000000254 -649.669683564197 -0.000000000053 -649.669683564204 -0.000000000007 -649.669683564 17 6.471855330780e+02 -3.407531524648e+03 1.164918390311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.88029604e-01 4.11655020e-01 -6.64253948e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 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 -0.037807849 0.000132309 0.064410682 -0.026051258 -0.016918461 -0.007981653 0.008815462 0.008930413 0.013573551 0.017945136 0.004795813 0.015394943 0.006539963 0.003250947 -0.012321659 -0.003926942 0.007528807 -0.007671868 0.007896346 0.005803912 -0.003474563 -0.002103420 0.007275501 0.007514147 0.007923271 -0.001190592 -0.003626989 -0.015971255 0.015577594 -0.001767010 0.010402072 -0.008201543 0.006833364 0.002176227 -0.022772241 0.000970761 0.030114247 -0.008421164 -0.066251556 -0.010504311 -0.003636852 0.006903338 -0.002313795 -0.003968245 0.004666074 0.002289787 -0.006458238 0.003228937 -0.000634646 0.000005021 -0.001225844 0.001849039 -0.002546074 -0.000221430 -0.001928420 -0.000721321 -0.000765150 0.000083633 0.000626776 -0.000670736 -0.002235133 -0.001739450 -0.005874182 0.000964269 0.000198464 0.001392421 -0.001281523 0.000409259 -0.001053140 0.001110744 -0.001523979 -0.002597468 -0.001354941 0.003197649 0.000274599 -0.004655643 0.001981777 0.000638670 0.013500757 -0.001236379 -0.009126917 0.000562571 0.003243292 0.003707348 -0.004557213 0.006031840 0.001007967 0.003152826 0.010345166 -0.005886636 0.066251556 0.013194083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.692675383372 -649.692712613847 -0.000037230475 -649.692711510114 0.000001103733 -649.692713400610 -0.000001890496 -649.692713561579 -0.000000160969 -649.692713639545 -0.000000077966 -649.692713643503 -0.000000003957 -649.692713643836 -0.000000000333 -649.692713643863 -0.000000000027 -649.692713643887 -0.000000000023 -649.692713644 10 6.465305175903e+02 -3.378583747248e+03 1.151048577785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 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 -18.809645 -18.732443 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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 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13253 0.85918 0.97321 0.86354 1.28043 1.03823 1.05521 0.41852 0.31157 0.33041 1.13261 0.85909 0.96890 0.92688 0.84868 1.14303 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0.52012 0.25358 0.51645 0.21287 0.51607 0.24645 0.51521 0.28736 0.51483 0.25845 0.51599 0.24447 0.50569 0.25362 0.51325 0.28300 0.51346 0.28526 0.50747 0.26433 0.51334 0.28054 0.51595 0.26394 0.49144 0.18292 0.50799 0.22235 0.51193 0.26042 0.51266 0.27645 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 O O N N 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 -0.262823 -0.204772 -0.296905 -0.333535 -0.117395 -0.318822 -0.465522 -0.457536 -0.433215 0.284092 -0.443428 -0.330968 0.143524 -0.494850 0.226304 0.270676 0.237482 0.197432 0.226722 0.239535 0.240686 0.203749 0.201285 0.228201 0.206129 0.220108 0.325641 0.269660 0.227655 0.210888 0.00000 6.70688390e-01 -9.98650739e-01 -1.19155191e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7047 -2.5383 -3.0286 4.3037 -79.3821 -85.0623 -82.5442 -4.2706 9.6853 0.3280 2.9474 -2.7328 -0.2147 -4.2706 9.6853 0.3280 -34.3649 -32.6377 28.0206 -4.7659 7.6473 -12.6322 -1.8799 -8.7166 14.0567 8.7399 -2999.7888 -671.6315 -413.4580 -117.3097 36.4140 -15.1246 -38.5847 -46.2123 -67.7463 -681.5419 -613.9143 -187.8406 -32.6889 6.8778 5.3079 0 -649.6927136 5.023E-9 6.956E-5 2.1913423,-2.0317404,-0.1596019,-3.1750808,7.2007608,0.2438732 C01 [X(C10H16N2O2)] 0.6706884 -0.9986507 -1.1915519 @ 0.000022417 -0.000118815 -0.000108752 0.000128871 -0.000108109 -0.000062422 -0.000041150 -0.000227260 0.000077049 -0.000278716 -0.000066004 0.000058108 -0.000050037 0.000155914 -0.000045059 0.000047385 0.000081242 -0.000146031 -0.000037372 -0.000016853 -0.000043622 0.000018532 0.000033970 -0.000012234 0.000005079 -0.000035688 0.000019820 0.000058266 0.000004073 0.000059666 0.000002542 -0.000004190 -0.000040398 -0.000067258 0.000006987 -0.000009012 0.000112278 0.000270716 0.000154013 -0.000071321 0.000120988 0.000013175 0.000025962 -0.000008200 0.000016849 -0.000006003 0.000001087 0.000025724 0.000029695 -0.000006161 -0.000007671 0.000003705 0.000002991 -0.000004091 -0.000013192 -0.000007911 0.000009520 -0.000015816 -0.000011213 0.000031357 0.000041402 0.000042282 0.000084101 0.000007790 -0.000009380 -0.000028348 0.000003888 -0.000002575 -0.000019379 0.000001854 -0.000012916 0.000010109 0.000009676 -0.000007128 0.000013146 0.000027748 -0.000011664 -0.000005327 0.000020269 -0.000034118 -0.000052914 -0.000000273 -0.000012922 -0.000009729 -0.000000438 -0.000016863 0.000019171 0.000014218 -0.000002283 0.000003184 180.11919999999992 AuxInfo=1/0/N:14,11,9,12,7,8,5,10,6,13,3,4,1,2/CRV:4.3,8.3,10.3,13.1/rA:30O1ONNCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6s7;s5;s6;s9;s10s11;s1s4s10;s2;s5;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000180367 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,11,9,12,7,8,5,10,6,13,3,4,1,2/CRV:4.3,8.3,10.3,13.1/rA:30O1ONNCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6s7;s5;s6;s9;s10s11;s1s4s10;s2;s5;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14634.inp" -scrdir="/scratch/" chk=000180367-Freq.chk nprocshared=4 mem=7GB #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 000180367 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000436 0.000103 0.075068 0.025410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.060730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.3119053242 172 400 172 53 53 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 30 30 30 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 0 180.11919999999992 AuxInfo=1/0/N:14,11,9,12,7,8,5,10,6,13,3,4,1,2/CRV:4.3,8.3,10.3,13.1/rA:30O1ONNCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6s7;s5;s6;s9;s10s11;s1s4s10;s2;s5;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855172 0.000000 4.274647 5.931004 0.000000 2.336398 1.439322 4.567464 0.000000 5.292454 6.869218 1.487677 5.450975 0.000000 2.953791 4.989987 1.487484 3.714118 2.408396 0.000000 5.215823 7.245131 2.354919 5.913543 1.555207 2.496978 0.000000 3.809229 6.125102 2.379045 4.920169 2.482909 1.568546 1.564786 0.000000 5.622222 6.638831 2.561920 5.214423 1.558134 3.175704 2.607607 3.385616 0.000000 2.440271 3.787947 2.540339 2.441152 3.192946 1.540017 3.476812 2.593562 3.214819 0.000000 4.930264 5.753701 3.259780 4.417150 2.645114 3.161071 3.091383 3.309665 1.551205 2.585368 0.000000 3.576051 4.251248 3.161334 2.922575 3.251696 2.579083 3.659210 3.214059 2.625996 1.369620 1.518705 0.000000 1.270242 2.470522 3.712661 1.391361 4.628028 2.570123 4.829282 3.662284 4.687655 1.508721 3.945503 2.495363 0.000000 3.125012 1.489560 6.271610 2.402682 7.434702 5.407224 7.844162 6.660863 7.445289 4.529667 6.782422 5.287150 3.131088 0.000000 6.268393 7.814358 2.121806 6.392651 1.107462 3.345639 2.207452 3.385269 2.164759 4.233408 3.550377 4.283135 5.625307 8.292883 0.000000 2.502119 4.822470 2.132810 3.730188 3.339503 1.103124 3.343318 2.205701 4.233294 2.145781 4.222558 3.430448 2.529031 4.956822 4.132505 0.000000 5.905254 8.114024 2.851254 6.805337 2.184786 3.182599 1.102916 2.203485 3.475982 4.401840 4.164829 4.724864 5.664929 8.584059 2.359423 3.796781 0.000000 5.800519 7.692439 3.299623 6.376776 2.215619 3.322152 1.105176 2.234561 2.682866 3.965162 2.929802 3.810632 5.351571 8.453164 2.798396 4.248204 1.782516 0.000000 3.687767 5.912593 3.268791 4.802987 3.220653 2.215667 2.236566 1.102696 3.715381 2.621609 3.178144 3.013318 3.561577 6.624380 4.208405 2.839418 2.999277 2.418007 0.000000 4.030598 6.636309 2.969138 5.546852 3.266186 2.196369 2.209605 1.102312 4.390336 3.414471 4.411805 4.232602 4.203441 6.991288 3.976111 2.331486 2.337475 2.932842 1.776988 0.000000 4.448897 5.660468 1.029395 4.305905 2.132884 2.129618 3.311403 3.327483 2.773125 2.729398 3.517081 3.278657 3.733502 5.930757 2.555764 2.589526 3.817422 4.171252 4.118773 3.930286 0.000000 6.645270 7.663669 3.481176 6.255179 2.178415 4.149533 2.956264 4.057838 1.109711 4.250521 2.163277 3.533836 5.734052 8.525767 2.402049 5.216982 3.676237 2.700338 4.321505 5.015716 3.749442 0.000000 5.866641 6.511158 2.767966 5.098527 2.178329 3.596442 3.537224 4.188390 1.109385 3.484787 2.182043 2.914484 4.819874 7.252055 2.517724 4.543487 4.315000 3.760850 4.592618 5.156179 2.554737 1.778168 0.000000 5.121502 6.276399 3.701281 5.012109 2.920689 3.385093 2.787800 3.014539 2.179355 3.012891 1.111988 2.143518 4.333491 7.332721 3.838488 4.437158 3.848499 2.313365 2.638199 4.070859 4.207490 2.468003 3.091500 0.000000 5.706865 6.076236 4.238197 4.826219 3.563223 4.214851 4.103408 4.403250 2.167392 3.434490 1.107019 2.143250 4.628454 7.225547 4.321119 5.247972 5.148121 3.789637 4.179315 5.504888 4.336752 2.437032 2.487796 1.762985 0.000000 3.794949 3.781410 4.205823 2.648264 4.322481 3.554831 4.717993 4.198922 3.507050 2.121814 2.219740 1.101416 2.663662 5.025717 5.324088 4.266878 5.796552 4.762363 3.826107 5.178019 4.196703 4.309627 3.647407 2.785653 2.352959 0.000000 3.266528 2.063295 4.614159 1.021986 5.335659 4.011629 5.992571 5.229815 4.844094 2.636884 4.056816 2.684437 2.133399 3.105311 6.229501 4.245391 6.940920 6.379326 5.131406 5.996279 4.226131 5.839453 4.584252 4.807570 4.276217 2.245178 0.000000 2.490359 2.130373 5.928117 2.688365 7.163266 4.959204 7.420646 6.132634 7.386246 4.329119 6.786625 5.309689 2.897728 1.102011 8.020195 4.337420 8.071529 8.092167 6.140732 6.311984 5.715502 8.476984 7.307116 7.230674 7.378252 5.231826 3.585586 0.000000 3.972639 2.053123 7.362548 3.304214 8.503436 6.452426 8.868852 7.641721 8.463457 5.526423 7.713373 6.205170 4.087951 1.101511 9.379111 5.988807 9.620174 9.439049 7.525799 7.945501 7.029004 9.529420 8.271387 8.231627 8.090532 5.822457 3.933019 1.814801 0.000000 3.726068 2.145404 6.130715 2.664951 7.344912 5.509988 7.953116 6.911889 7.348760 4.712881 6.868888 5.445159 3.514456 1.105997 8.103747 5.077718 8.663892 8.625215 7.020149 7.279695 5.626130 8.437005 7.004112 7.551401 7.284358 5.251298 3.118146 1.820001 1.814777 0.000000 C10H16N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,11,9,12,7,8,5,10,6,13,3,4,1,2/CRV:4.3,8.3,10.3,13.1/rA:30O1ONNCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6s7;s5;s6;s9;s10s11;s1s4s10;s2;s5;s6;s7;s7;s8;s8;s3;s9;s9;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5128293 0.3746847 0.3406431 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= 6786 NPrTT= 34272 LenC2= 6307 LenP2D= 21464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.29D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.398835793690 -649.203163618778 0.195672174912 -649.565850228329 -0.362686609551 -649.657650685988 -0.091800457659 -649.687002215740 -0.029351529752 -649.691765861946 -0.004763646205 -649.692386254605 -0.000620392659 -649.692439808990 -0.000053554385 -649.692446347277 -0.000006538287 -649.692668071452 -0.000221724174 -649.692667879923 0.000000191528 -649.692668542978 -0.000000663055 -649.692668688147 -0.000000145169 -649.692668785816 -0.000000097668 -649.692668786813 -0.000000000997 -649.692668786920 -0.000000000107 -649.692668786971 -0.000000000051 -649.692668786958 0.000000000013 -649.692668787 18 6.465307395628e+02 -3.378583977861e+03 1.151048664187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282491. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 2.04D+02 7.24D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 1.07D+02 2.08D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 2.97D-01 4.24D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 9.14D-05 6.89D-04. 50 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 1.04D-08 1.01D-05. 3 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 9.00D-13 1.11D-07. 1 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 5.16D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.738 7.439 121.902 -3.352 0.656 95.435 237.930 23.446 247.813 -5.776 1.045 165.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1524.600S Fri Oct 6 02:33:34 2017 -18.80964 -18.73243 -14.06577 -13.97610 -10.00152 -9.93674 -9.92693 -9.92597 -9.91975 -9.91818 -9.91083 -9.90006 -9.89196 -9.89083 -0.99416 -0.93020 -0.83779 -0.79480 -0.73299 -0.70909 -0.68281 -0.63834 -0.61437 -0.60339 -0.55081 -0.53006 -0.50923 -0.49440 -0.47252 -0.46092 -0.44254 -0.41835 -0.40743 -0.40475 -0.38906 -0.38191 -0.35882 -0.35324 -0.34617 -0.34204 -0.33355 -0.32696 -0.32275 -0.31633 -0.30389 -0.29773 -0.28553 -0.27081 -0.24264 -0.23021 -0.21038 -0.20261 -0.16495 -0.06730 0.00657 0.00987 0.05840 0.06903 0.08847 0.09531 0.09637 0.10822 0.11616 0.12156 0.12420 0.13074 0.13785 0.14097 0.15337 0.15581 0.16190 0.16697 0.17685 0.17798 0.18262 0.19558 0.20113 0.21070 0.22299 0.23933 0.24986 0.25994 0.26243 0.26545 0.27144 0.28247 0.28516 0.28843 0.30986 0.31626 0.32655 0.33242 0.33873 0.34405 0.35037 0.37026 0.37752 0.38860 0.39937 0.41126 0.41259 0.42885 0.44375 0.45073 0.45638 0.46899 0.47424 0.48012 0.49219 0.52038 0.53005 0.55482 0.55540 0.56918 0.60583 0.61966 0.64043 0.64851 0.65209 0.69245 0.73512 0.77540 0.79278 0.81918 0.82983 0.84161 0.85283 0.86952 0.88814 0.90708 0.92735 0.93823 0.94937 0.97326 0.98399 0.99656 1.00571 1.04236 1.06263 1.07735 1.09591 1.10569 1.11342 1.12365 1.14530 1.15607 1.16743 1.18902 1.23725 1.26585 1.30206 1.33993 1.34616 1.42686 1.50117 1.53723 1.62884 1.70436 22.35769 22.50542 22.51587 22.56873 22.58667 22.63097 22.66121 22.66957 22.70163 22.73233 31.42568 31.52974 41.47482 41.56572 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 O O N N 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 -0.262824 -0.204782 -0.296856 -0.333492 -0.117444 -0.318996 -0.465368 -0.457407 -0.433267 0.284151 -0.443580 -0.330706 0.143457 -0.494856 0.226282 0.270694 0.237451 0.197384 0.226648 0.239500 0.240657 0.203789 0.201321 0.228206 0.206158 0.220029 0.325639 0.269667 0.227650 0.210895 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 O O N N C C C C C C C C C C -0.262824 -0.204782 -0.056199 -0.007853 0.108838 -0.048303 -0.030532 0.008741 -0.028157 0.284151 -0.009215 -0.110677 0.143457 0.213356 0.00000 6.18268731e-01 1.39448603e+00 7.35246899e-01 1.63737842e+02 7.43910269e+00 1.21902261e+02 -3.35222750e+00 6.55714027e-01 9.54346488e+01 -10.7760 -5.9731 -0.0004 -0.0003 -0.0001 9.1250 37.6510 53.1165 81.3534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3414 52.9811 81.3199 91.9432 121.4831 173.9369 202.3412 220.6576 230.2044 267.7741 281.0021 297.3893 362.7913 392.9565 420.2750 432.4823 470.6655 525.9782 592.0620 615.8163 692.5478 708.1962 724.6628 748.9386 784.8313 816.0477 826.5673 845.3555 871.9120 879.5949 894.5435 933.0376 961.4042 971.5344 1000.9594 1019.1605 1031.4789 1076.5518 1086.2177 1107.1157 1111.5463 1134.0625 1157.7685 1158.2365 1184.0777 1202.2807 1216.1482 1223.2329 1240.1386 1242.3512 1288.6687 1299.5674 1327.3859 1334.7421 1351.2749 1354.1930 1365.3233 1399.6430 1402.9242 1413.7219 1437.8679 1453.9620 1460.5501 1465.8938 1482.8109 1483.5199 1580.7664 1640.7491 2951.7135 2959.6978 2980.6031 2992.5993 3011.0260 3017.2631 3022.8685 3030.2635 3044.5440 3065.7340 3079.4817 3093.1008 3095.7209 3128.3519 3444.1835 3544.4600 3.5471 4.1586 3.1402 3.1846 2.9516 1.6143 2.2873 2.5783 3.6716 3.7349 2.9831 4.6689 2.1396 3.5804 1.4481 3.1164 2.5163 2.6626 3.8913 2.0433 4.1583 2.0661 3.5838 3.4865 3.6289 3.3524 1.7616 2.9927 2.1466 2.5423 2.4835 2.7933 2.4222 4.0314 2.3518 2.5497 2.3826 2.8251 2.4150 1.2832 2.7797 2.1643 1.4255 1.1529 1.2150 1.1901 1.9099 1.3064 1.4974 1.3324 1.3644 1.3868 1.4229 1.2429 1.4010 1.3842 1.3613 1.4529 1.3494 1.3688 1.0600 1.0890 1.0905 1.0819 1.0892 1.0543 8.3165 6.8202 1.0657 1.0616 1.0303 1.0825 1.0680 1.0903 1.0974 1.0667 1.0839 1.1032 1.0894 1.1024 1.1048 1.1052 1.0749 1.0801 0.0029 0.0069 0.0122 0.0159 0.0257 0.0288 0.0552 0.0740 0.1146 0.1578 0.1388 0.2433 0.1659 0.3257 0.1507 0.3434 0.3284 0.4340 0.8037 0.4565 1.1751 0.6105 1.1088 1.1522 1.3170 1.3153 0.7091 1.2600 0.9615 1.1589 1.1709 1.4327 1.3191 2.2419 1.3883 1.5604 1.4936 1.9291 1.6788 0.9267 2.0235 1.6400 1.1258 0.9113 1.0037 1.0135 1.6643 1.1517 1.3568 1.2116 1.3349 1.3800 1.4771 1.3046 1.5073 1.4956 1.4951 1.6770 1.5648 1.6118 1.2912 1.3564 1.3705 1.3697 1.4110 1.3672 12.2441 10.8177 5.4704 5.4792 5.3929 5.7116 5.7052 5.8482 5.9081 5.7708 5.9195 6.1089 6.0866 6.2144 6.2380 6.3729 7.5128 7.9952 1.3359 3.9715 3.5620 0.9809 5.1206 0.9503 6.2089 4.8342 2.9083 1.9024 4.3239 12.1851 3.5596 13.3877 69.9708 8.5348 36.2898 35.9470 4.4890 72.7807 31.8964 28.2186 26.2398 5.0607 17.8689 17.2055 27.3127 3.8823 13.9519 0.4859 1.2963 2.7488 5.0290 32.4645 15.8544 6.1295 4.7772 5.4334 1.8385 9.3862 14.4486 7.0320 2.5912 7.7254 10.2036 2.0511 47.6580 11.0611 3.8078 22.2192 1.7683 1.5366 6.1994 2.1695 3.4106 2.6913 4.0532 18.8732 59.2181 74.2547 13.0927 11.3578 5.2237 5.8636 15.9154 15.9987 140.5807 31.2711 19.3435 30.8388 62.3615 62.8339 24.5256 87.9960 38.8122 32.0434 13.9034 7.5385 30.0969 27.2040 44.1348 15.4600 1.3023 17.9646 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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