Gaussian 09 GINC-KIMIK2026 CBGUSER 000102688 EM64L-G09RevD.01 26-Jul-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,12,10,11,8,9,4,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:29OO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s13;s4;s4;s5;s8;s9;s3;s3;s10;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24907.inp" -scrdir="/scratch/" chk=000102688.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 000102688 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 16 16 14 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 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 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 7 13 7 5 20 21 5 6 15 16 7 17 8 9 10 18 11 19 12 22 12 23 26 14 24 25 27 28 29 1.3667 1.4309 1.2246 1.464 1.0195 1.0194 1.5348 1.5105 1.0993 1.0987 1.5194 1.0963 1.3854 1.3854 1.395 1.0862 1.395 1.0862 1.3947 1.0861 1.3949 1.086 1.0861 1.5138 1.0957 1.0957 1.0935 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 20 5 5 5 6 6 15 3 3 3 4 4 7 4 4 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 14 14 24 13 13 13 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 20 21 21 6 15 16 15 16 16 4 7 17 7 17 17 8 9 9 2 5 5 10 18 18 11 19 19 12 22 22 12 23 23 11 26 26 14 24 25 24 25 25 27 28 29 28 29 29 115.5786 109.575 109.5599 106.0996 113.1047 110.3821 110.025 108.6675 108.9723 105.3861 109.5816 106.8891 108.4827 111.0573 111.2194 109.4815 119.3206 119.3216 121.3578 125.6262 109.3491 125.0084 119.3278 121.3651 119.3067 119.3214 121.1957 119.4827 119.9923 120.0028 120.0049 119.9945 120.0055 120.0 120.0062 119.9977 119.9961 109.0067 109.4526 109.4718 109.7339 109.7606 109.4008 110.9748 110.604 110.5601 108.8603 108.8641 106.8637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 20 20 20 21 21 21 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 3 3 4 4 17 17 4 4 9 9 4 4 8 8 6 6 18 18 6 6 19 19 8 8 22 22 9 9 23 23 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 13 13 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 5 14 24 25 4 7 17 4 7 17 3 7 17 3 7 17 3 7 17 8 9 8 9 8 9 1 2 1 2 1 2 10 18 10 18 11 19 11 19 12 22 12 22 12 23 12 23 11 26 11 26 10 26 10 26 27 28 29 27 28 29 27 28 29 -0.0058 -178.5908 -179.9995 -59.973 59.9298 175.1649 -64.4009 53.567 59.145 179.5792 -62.4529 -179.6589 62.477 -59.7207 58.353 -59.5111 178.2912 -57.5386 -175.4027 62.3996 -90.0238 89.9905 32.9199 -147.0658 147.2688 -32.717 145.325 -33.2708 -95.1888 86.2155 28.0131 -150.5826 -179.9827 -0.2339 0.0027 179.7516 179.9876 -0.1638 0.0022 179.8508 -0.0021 179.9901 -179.7561 0.236 -0.0077 179.9496 -179.859 0.0983 -0.0035 -179.9786 -179.9956 0.0293 0.0084 179.9835 -179.9489 0.0262 179.9513 -59.119 59.0464 60.0986 -178.9717 -60.8064 -60.1564 60.7732 178.9386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6179 LenP2D= 20959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.89D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00324 0.00367 0.00548 0.00642 0.00700 0.01286 0.01594 0.02088 0.02142 0.02157 0.02166 0.02178 0.02192 0.02226 0.02243 0.02259 0.04376 0.04845 0.05110 0.05439 0.05498 0.05653 0.05684 0.05809 0.06374 0.07003 0.09407 0.11151 0.13037 0.13476 0.14955 0.15498 0.15964 0.15974 0.15997 0.16002 0.16007 0.16079 0.16204 0.16281 0.16900 0.18448 0.20829 0.21472 0.22003 0.22093 0.22380 0.23899 0.24712 0.26655 0.27089 0.28461 0.30961 0.32117 0.33704 0.33803 0.34006 0.34145 0.34223 0.34244 0.34364 0.34787 0.35001 0.35233 0.35272 0.35280 0.35552 0.36137 0.37649 0.39862 0.42370 0.43095 0.44428 0.45735 0.46612 0.46994 0.47687 0.49428 0.52541 0.87888 RFO step: Lambda=-1.71324725D-08. 1 2 3 0.00190398 0.00000180 0.00000000 0.00000110 0.00000013 0.00000013 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 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 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 2.64132 2.82943 2.36161 2.79908 1.93572 1.93522 2.93192 2.87961 2.08556 2.09426 2.90527 2.10891 2.68203 2.68283 2.67086 2.06964 2.67067 2.07493 2.67265 2.07140 2.67262 2.07147 2.07115 2.88162 2.08787 2.08822 2.08871 2.08548 2.08509 2.02863 1.98541 1.98575 1.97632 1.97994 1.88636 1.86888 1.94213 1.90543 1.87703 1.92175 1.85112 1.97848 1.94656 1.89515 1.87076 2.11519 2.09954 2.06839 2.14851 1.90603 2.22824 2.10562 2.07629 2.10121 2.11173 2.08327 2.08813 2.10050 2.08922 2.09346 2.09431 2.09370 2.09515 2.08582 2.09934 2.09801 1.86516 1.88696 1.88762 1.96597 1.96716 1.88793 1.91581 1.93874 1.93526 1.88960 1.89078 1.89235 0.02352 -3.08979 -3.11109 -0.99060 1.04982 3.13279 -1.04199 1.00599 0.83465 2.94306 -1.29215 -2.87976 1.35333 -0.70422 1.24113 -0.80896 -2.86652 -0.77645 -2.82654 1.39908 -1.59572 1.53319 0.53588 -2.61840 2.60496 -0.54933 1.19113 -1.92053 -2.99977 0.17175 -0.92760 2.24393 3.12991 0.00081 0.00079 -3.12831 -3.12796 0.02489 0.00127 -3.12906 -0.00211 3.13818 3.12681 -0.01608 -0.00202 -3.13676 3.12828 -0.00646 0.00135 3.13885 -3.13893 -0.00143 0.00069 -3.13681 3.13542 -0.00208 3.13442 -1.05957 1.04595 1.06470 -3.12929 -1.02377 -1.07755 1.01165 3.11716 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00017 -0.00006 0.00008 0.00006 0.00008 0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00006 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00025 -0.00023 -0.00028 -0.00019 0.00005 0.00009 0.00000 0.00007 0.00000 0.00016 0.00008 -0.00004 -0.00006 0.00000 -0.00014 0.00004 -0.00005 0.00001 -0.00002 -0.00005 0.00007 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00004 0.00011 -0.00001 -0.00008 -0.00007 0.00000 -0.00010 0.00004 -0.00001 0.00002 0.00005 -0.00003 -0.00004 -0.00039 -0.00036 -0.00037 0.00044 0.00050 0.00035 0.00133 0.00139 0.00124 0.00043 0.00028 0.00048 0.00053 0.00037 0.00058 0.00046 0.00031 0.00052 -0.00138 -0.00158 -0.00145 -0.00165 -0.00142 -0.00161 -0.00126 -0.00127 -0.00106 -0.00107 -0.00118 -0.00119 -0.00028 -0.00004 -0.00009 0.00016 0.00028 0.00035 0.00009 0.00016 0.00000 0.00011 -0.00025 -0.00014 0.00000 -0.00001 -0.00007 -0.00008 0.00009 0.00012 -0.00002 0.00001 -0.00009 -0.00012 -0.00008 -0.00010 0.00045 0.00037 0.00040 0.00038 0.00031 0.00033 0.00055 0.00047 0.00050 -0.00007 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00003 0.00006 0.00000 -0.00007 0.00001 -0.00001 0.00005 0.00001 -0.00003 0.00015 -0.00002 -0.00012 0.00000 0.00003 -0.00003 0.00004 -0.00001 -0.00002 0.00011 -0.00008 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00011 -0.00017 -0.00040 -0.00038 -0.00039 0.00034 0.00026 0.00037 0.00015 0.00007 0.00018 -0.00044 -0.00053 -0.00049 -0.00038 -0.00047 -0.00043 -0.00037 -0.00046 -0.00042 -0.00116 -0.00105 -0.00125 -0.00114 -0.00121 -0.00110 0.00080 0.00073 0.00078 0.00071 0.00073 0.00066 0.00021 0.00021 0.00010 0.00010 -0.00016 -0.00012 -0.00005 -0.00001 -0.00006 -0.00011 -0.00006 -0.00011 -0.00004 0.00002 -0.00007 -0.00002 -0.00003 -0.00008 0.00002 -0.00002 0.00008 0.00012 0.00002 0.00006 0.00004 0.00005 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00009 -0.00019 -0.00004 0.00006 0.00006 0.00007 0.00004 -0.00001 -0.00003 -0.00001 0.00005 0.00001 -0.00008 0.00005 0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00005 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00017 -0.00021 -0.00023 -0.00018 -0.00002 0.00010 -0.00001 0.00012 0.00001 0.00012 0.00022 -0.00006 -0.00018 0.00000 -0.00011 0.00001 -0.00001 0.00001 -0.00004 0.00005 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00005 0.00008 0.00000 -0.00008 -0.00007 0.00000 -0.00011 0.00003 0.00000 0.00003 0.00004 -0.00014 -0.00021 -0.00079 -0.00074 -0.00076 0.00077 0.00076 0.00072 0.00148 0.00146 0.00143 -0.00001 -0.00025 -0.00001 0.00014 -0.00010 0.00015 0.00009 -0.00015 0.00010 -0.00254 -0.00263 -0.00271 -0.00279 -0.00263 -0.00272 -0.00047 -0.00054 -0.00028 -0.00036 -0.00045 -0.00053 -0.00008 0.00017 0.00001 0.00026 0.00012 0.00023 0.00004 0.00015 -0.00006 0.00000 -0.00030 -0.00025 -0.00003 0.00001 -0.00015 -0.00010 0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00004 0.00049 0.00043 0.00043 0.00040 0.00034 0.00034 0.00056 0.00050 0.00050 2.64140 2.82924 2.36157 2.79914 1.93578 1.93529 2.93196 2.87961 2.08554 2.09425 2.90532 2.10892 2.68194 2.68289 2.67089 2.06964 2.67062 2.07494 2.67262 2.07139 2.67264 2.07148 2.07116 2.88166 2.08788 2.08824 2.08871 2.08548 2.08508 2.02865 1.98525 1.98555 1.97609 1.97975 1.88634 1.86898 1.94211 1.90554 1.87704 1.92187 1.85134 1.97842 1.94638 1.89516 1.87064 2.11520 2.09952 2.06839 2.14847 1.90608 2.22823 2.10564 2.07630 2.10118 2.11172 2.08326 2.08816 2.10047 2.08922 2.09349 2.09431 2.09373 2.09512 2.08584 2.09934 2.09800 1.86519 1.88700 1.88769 1.96597 1.96708 1.88786 1.91582 1.93863 1.93530 1.88960 1.89081 1.89239 0.02338 -3.09000 -3.11189 -0.99134 1.04905 3.13356 -1.04124 1.00671 0.83613 2.94451 -1.29073 -2.87977 1.35308 -0.70423 1.24128 -0.80906 -2.86637 -0.77636 -2.82669 1.39918 -1.59826 1.53056 0.53317 -2.62120 2.60233 -0.55204 1.19066 -1.92107 -3.00006 0.17140 -0.92805 2.24340 3.12983 0.00098 0.00080 -3.12805 -3.12784 0.02512 0.00131 -3.12891 -0.00216 3.13818 3.12651 -0.01633 -0.00206 -3.13675 3.12813 -0.00656 0.00141 3.13889 -3.13893 -0.00145 0.00068 -3.13681 3.13537 -0.00212 3.13490 -1.05914 1.04638 1.06510 -3.12894 -1.02343 -1.07700 1.01214 3.11766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.007292 0.001904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.369847e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 7 13 7 5 20 21 5 6 15 16 7 17 8 9 10 18 11 19 12 22 12 23 26 14 24 25 27 28 29 1.3977 1.4973 1.2497 1.4812 1.0243 1.0241 1.5515 1.5238 1.1036 1.1082 1.5374 1.116 1.4193 1.4197 1.4134 1.0952 1.4133 1.098 1.4143 1.0961 1.4143 1.0962 1.096 1.5249 1.1049 1.105 1.1053 1.1036 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 20 5 5 5 6 6 15 3 3 3 4 4 7 4 4 8 1 1 2 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 14 14 24 13 13 13 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 20 21 21 6 15 16 15 16 16 4 7 17 7 17 17 8 9 9 2 5 5 10 18 18 11 19 19 12 22 22 12 23 23 11 26 26 14 24 25 24 25 25 27 28 29 28 29 29 116.2322 113.7557 113.7753 113.2349 113.4421 108.0806 107.0787 111.2757 109.1729 107.5462 110.108 106.0615 113.3586 111.5297 108.5842 107.1865 121.1916 120.2947 118.5098 123.1007 109.2076 127.6688 120.6429 118.9628 120.3904 120.9934 119.3624 119.6411 120.3499 119.7033 119.9467 119.995 119.9604 120.0434 119.5088 120.2835 120.2073 106.8656 108.1146 108.1525 112.6418 112.7102 108.1706 109.768 111.0816 110.8823 108.2661 108.3338 108.4239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 7 20 20 20 21 21 21 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 3 3 4 4 17 17 4 4 9 9 4 4 8 8 6 6 18 18 6 6 19 19 8 8 22 22 9 9 23 23 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 7 7 13 13 13 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 5 14 24 25 4 7 17 4 7 17 3 7 17 3 7 17 3 7 17 8 9 8 9 8 9 1 2 1 2 1 2 10 18 10 18 11 19 11 19 12 22 12 22 12 23 12 23 11 26 11 26 10 26 10 26 27 28 29 27 28 29 27 28 1.3476 -177.0318 -178.2525 -56.7574 60.15 179.4956 -59.7017 57.6388 47.822 168.6247 -74.0348 -164.9978 77.5403 -40.3491 71.1117 -46.3501 -164.2395 -44.4872 -161.949 80.1616 -91.4277 87.8451 30.7036 -150.0235 149.2531 -31.474 68.2466 -110.0383 -171.8743 9.8408 -53.1475 128.5676 179.3305 0.0465 0.045 -179.239 -179.2191 1.4261 0.073 -179.2818 -0.1207 179.8046 179.1531 -0.9216 -0.1159 -179.7232 179.2372 -0.3702 0.0776 179.8431 -179.8476 -0.082 0.0396 -179.7262 179.6466 -0.1191 179.5889 -60.7088 59.9284 61.0027 -179.295 -58.6578 -61.7393 57.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,10,11,8,9,4,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:29OO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s13;s4;s4;s5;s8;s9;s3;s3;s10;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305909 0.000000 3.513463 2.761674 0.000000 3.227517 3.249512 2.450490 0.000000 2.356328 2.437830 1.464018 1.534751 0.000000 3.164332 3.912402 3.810579 1.510530 2.540986 0.000000 1.366677 1.224601 2.396729 2.517863 1.519374 3.044219 0.000000 3.218534 3.843786 4.616319 2.500119 3.353221 1.385400 3.238931 0.000000 3.897952 5.098313 4.611807 2.500096 3.352909 1.385358 4.069761 2.415795 0.000000 3.991747 5.010593 5.926361 3.782061 4.580260 2.399677 4.375128 1.394967 2.789774 0.000000 4.557241 6.026949 5.922793 3.781995 4.579957 2.399568 5.021315 2.789623 1.394973 2.415965 0.000000 4.597608 5.989936 6.481097 4.281266 5.083648 2.770737 5.148013 2.415840 2.416048 1.394713 1.394916 0.000000 1.430893 2.713895 4.681773 4.491487 3.689132 4.285850 2.367253 3.930329 5.055530 4.441722 5.462538 5.188848 0.000000 2.397888 4.203391 5.868781 5.453752 4.737099 4.925293 3.662896 4.556016 5.359436 4.651988 5.441183 5.105424 1.513780 0.000000 3.718400 3.088107 2.696804 1.099314 2.176962 2.133821 2.767432 2.624397 3.333321 3.990214 4.488364 4.748620 4.786037 5.915591 0.000000 4.160255 4.198332 2.684697 1.098694 2.171961 2.137274 3.468470 3.336618 2.628614 4.492534 3.994857 4.753369 5.495751 6.383209 1.748295 0.000000 2.417259 3.252034 2.088755 2.185255 1.096313 2.813363 2.149752 3.795177 3.183755 4.821915 4.356913 5.053657 3.824400 4.583816 3.093256 2.541325 0.000000 3.251382 3.265699 4.503556 2.718515 3.428566 2.160013 3.006540 1.086200 3.404690 2.146884 3.875761 3.395452 3.753817 4.641486 2.447988 3.680241 4.114528 0.000000 4.375582 5.533880 4.490353 2.715539 3.422545 2.158215 4.452385 3.403582 1.086202 3.875942 2.148778 3.396878 5.662757 5.974191 3.676210 2.449741 3.045684 4.308447 0.000000 3.589823 2.923267 1.019513 3.341253 2.045216 4.570111 2.622710 5.330494 5.289612 6.583334 6.550210 7.112250 4.638309 5.785975 3.653899 3.604053 2.335287 5.207904 5.127298 0.000000 4.302347 3.755348 1.019364 2.640015 2.044925 4.050831 3.298004 5.060892 4.644749 6.346429 6.019751 6.751873 5.567118 6.657753 2.981647 2.435886 2.390544 5.081545 4.310367 1.629386 0.000000 4.520177 5.382372 6.687586 4.652770 5.383183 3.385613 4.935086 2.154234 3.875866 1.086092 3.400222 2.154027 4.655045 4.805646 4.690770 5.436830 5.706670 2.469749 4.962032 7.316374 7.194959 0.000000 5.387533 6.994249 6.681865 4.652734 5.382553 3.385497 5.928851 3.875669 2.154229 3.400114 1.086046 2.154120 6.296461 6.103556 5.432972 4.695526 4.997165 4.961802 2.472677 7.263104 6.676974 4.297080 0.000000 2.071805 2.688140 5.032214 4.556015 4.043014 4.260905 2.646652 3.583552 5.198194 4.048017 5.528631 5.024710 1.095732 2.147623 4.633348 5.631866 4.406533 3.188416 5.950413 5.145846 5.940354 4.056601 6.455238 0.000000 2.072047 2.687731 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4.016981 4.744805 3.847707 4.602295 4.162608 2.157638 1.095181 5.780882 6.167181 4.650589 4.287688 5.450751 6.200974 6.833582 4.001811 5.229538 2.495804 3.062203 4.527395 1.780331 1.759009 0.000000 0.8434485 0.5625552 0.3986927 -9.93863 -9.90592 -9.90008 -9.89994 -9.89973 -9.89876 -9.89743 -9.89607 -9.88707 -1.02594 -0.94445 -0.82629 -0.78727 -0.71988 -0.70564 -0.67902 -0.65367 -0.60928 -0.56131 -0.55022 -0.52803 -0.50700 -0.47116 -0.45702 -0.44936 -0.42899 -0.41804 -0.40668 -0.40102 -0.39196 -0.38241 -0.37566 -0.35706 -0.35189 -0.34991 -0.34180 -0.32656 -0.31961 -0.31262 -0.29940 -0.29271 -0.29082 -0.25555 -0.22754 -0.22171 -0.21952 -0.18340 -0.04093 -0.03245 -0.02756 0.06111 0.07976 0.08973 0.09280 0.10194 0.11566 0.12229 0.13101 0.13474 0.13971 0.14193 0.14539 0.16373 0.16834 0.17159 0.17987 0.18554 0.18886 0.19080 0.19898 0.20666 0.21218 0.21922 0.24033 0.24425 0.25631 0.26911 0.27579 0.27929 0.28647 0.29902 0.30550 0.31921 0.32655 0.33351 0.34929 0.36134 0.36491 0.37257 0.37862 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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 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 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 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 1.13233 0.85928 0.94902 0.88786 1.23277 0.99622 1.22223 0.42526 0.11796 0.41036 1.13250 0.85916 0.97768 0.83695 1.03117 1.31736 1.04518 0.29904 0.42762 0.26023 1.15943 0.83091 0.84629 0.82105 0.93958 0.92927 1.18731 0.16194 0.15811 0.49653 1.17422 0.81409 0.72374 0.69520 0.86827 0.89483 0.93346 0.09861 0.18060 0.22668 1.17430 0.81404 0.73493 0.58988 0.84757 0.84220 0.93067 0.02485 0.07610 0.20447 1.17434 0.81393 0.75809 0.35295 0.87136 0.85254 0.88900 -0.04439 -0.04841 -0.13755 1.17456 0.81386 0.80685 0.21972 0.78345 0.87339 0.81519 0.14214 0.04581 0.11406 1.17433 0.81400 0.75343 0.52994 0.88814 0.85859 0.89721 0.16172 0.12437 0.20156 1.17434 0.81401 0.75222 0.53268 0.88158 0.86912 0.89123 0.10380 0.21828 0.19124 1.17438 0.81410 0.75555 0.51043 0.87478 0.86131 0.88930 0.04644 0.19329 0.12960 1.17438 0.81411 0.75651 0.50295 0.88379 0.85049 0.88997 0.13913 0.08123 0.14067 1.17438 0.81414 0.75497 0.51584 0.88827 0.86180 0.87743 0.16027 0.15911 0.04117 1.17432 0.81424 0.74886 0.57531 0.95086 0.73552 0.93726 0.14853 0.01227 0.13331 1.17418 0.81433 0.72678 0.67444 0.92676 0.89718 0.91419 0.21022 0.16025 0.19020 0.51197 0.23395 0.51671 0.26853 0.52023 0.22631 0.52061 0.22402 0.52145 0.23955 0.51076 0.22900 0.51129 0.22899 0.52131 0.24713 0.52125 0.25023 0.51782 0.26194 0.51807 0.25709 0.52071 0.24691 0.51217 0.27517 0.51295 0.26137 0.51177 0.24995 1.2797 -0.9777 -2.8454 3.2695 -86.9054 -73.7454 -81.9580 1.2415 7.9671 -8.4929 -6.0358 7.1242 -1.0884 1.2415 7.9671 -8.4929 28.3321 3.8074 4.3076 -7.4187 -19.8101 -40.2717 9.4118 6.1622 -10.9464 7.4918 -2096.5333 -1321.0207 -391.5678 -31.3348 47.1134 21.8290 -46.0275 -1.1658 -8.6998 -569.5676 -419.1506 -288.3877 -52.6294 35.0396 -6.5327 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,10,11,8,9,4,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:29OO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s13;s4;s4;s5;s8;s9;s3;s3;s10;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328788 0.000000 2.858235 3.364295 0.000000 3.766217 2.913377 2.486219 0.000000 2.393982 2.504711 1.481210 1.551506 0.000000 4.405562 3.401468 3.841669 1.523826 2.571050 0.000000 1.397725 1.249710 2.411980 2.553722 1.537401 3.247448 0.000000 4.701060 3.205120 4.794390 2.564471 3.443582 1.419267 3.515198 0.000000 5.277914 4.695889 4.570471 2.553466 3.400189 1.419694 4.333021 2.439945 0.000000 5.751226 4.398655 6.089972 3.863405 4.680898 2.461035 4.718209 1.413359 2.817445 0.000000 6.232565 5.581839 5.916182 3.858797 4.650476 2.465596 5.357197 2.825089 1.413256 2.443550 0.000000 6.442780 5.462858 6.570837 4.375084 5.182503 2.851361 5.521854 2.453136 2.448663 1.414306 1.414288 0.000000 1.497271 2.758105 4.202889 5.008381 3.793026 5.523735 2.458762 5.497096 6.491688 6.433887 7.303137 7.280822 0.000000 2.427328 4.246287 5.011137 6.189726 4.801108 6.705942 3.728246 6.797155 7.496151 7.646400 8.274375 8.346200 1.524886 0.000000 4.010849 2.617452 2.804668 1.103633 2.165181 2.181859 2.667869 2.730669 3.422905 4.120267 4.611499 4.893174 5.051602 6.371371 0.000000 4.537617 3.950563 2.578465 1.108234 2.155295 2.158581 3.465229 3.410786 2.681454 4.582850 4.071377 4.851775 5.879773 6.952374 1.784277 0.000000 2.570170 3.217394 2.179494 2.180877 1.115987 2.671415 2.150106 3.634105 3.081109 4.640245 4.221787 4.888481 4.015511 4.790021 3.068681 2.615898 0.000000 4.447631 2.532097 4.747480 2.760485 3.506332 2.172369 3.199005 1.095204 3.430393 2.182477 3.920226 3.446905 5.041202 6.456361 2.526780 3.740387 3.952879 0.000000 5.499011 5.241774 4.352409 2.750418 3.447871 2.179414 4.668858 3.435672 1.098008 3.915397 2.176651 3.441221 6.846578 7.732037 3.739040 2.472549 3.028142 4.337539 0.000000 2.565324 3.726370 1.024339 3.409541 2.113214 4.648823 2.653824 5.534868 5.315981 6.783530 6.606549 7.253038 3.832855 4.374579 3.739279 3.556234 2.521664 5.456376 5.072711 0.000000 3.839009 4.234649 1.024074 2.657057 2.113235 4.027584 3.339965 5.167625 4.544568 6.429835 5.941300 6.762100 5.216185 5.963259 3.066882 2.300174 2.618997 5.252868 4.115883 1.710457 0.000000 6.274715 4.748683 6.902218 4.738866 5.495499 3.450292 5.279936 2.175872 3.913567 1.096136 3.438114 2.179346 6.735388 7.976238 4.824082 5.534923 5.521983 2.510614 5.011511 7.561508 7.324085 0.000000 7.045831 6.599749 6.627388 4.731207 5.449210 3.455436 6.271618 3.921246 2.178583 3.438803 1.096177 2.180403 8.162260 9.023815 5.557686 4.769430 4.888765 5.016383 2.503737 7.277285 6.548285 4.346726 0.000000 2.119245 2.668168 4.845310 5.130779 4.124570 5.360008 2.697386 5.079477 6.334729 5.847110 6.966878 6.752849 1.104851 2.200714 5.162443 6.112260 4.277551 4.599705 6.846885 4.641920 5.842710 6.012119 7.854206 0.000000 2.119873 2.730697 4.294435 5.199504 4.106343 5.890297 2.722572 5.818282 7.002344 6.865278 7.895340 7.838252 1.105036 2.201700 5.018807 6.056018 4.585403 5.193970 7.362900 3.967438 5.312151 7.116172 8.814570 1.789768 0.000000 7.372454 6.418673 7.644349 5.471088 6.243240 3.947363 6.518906 3.446818 3.443077 2.182852 2.182020 1.096006 8.124667 9.138489 5.969714 5.926328 5.889178 4.353847 4.347275 8.298444 7.835907 2.514186 2.514530 7.512415 8.721498 0.000000 3.399884 4.890253 6.017509 7.115414 5.793694 7.580157 4.590290 7.521549 8.424018 8.307017 9.132748 9.081859 2.164956 1.105295 7.205916 7.931942 5.831301 7.090335 8.730721 5.396173 6.989846 8.515321 9.907340 2.548443 2.554237 9.821577 0.000000 2.687304 4.689833 4.767725 6.356717 4.884248 7.076325 4.020353 7.345318 7.842426 8.306461 8.749298 8.964803 2.180326 1.103589 6.540862 6.988502 4.921857 7.021127 7.941509 3.971564 5.658264 8.727757 9.467333 3.115963 2.549726 9.817118 1.790036 0.000000 2.677722 4.647821 5.258925 6.290462 4.888821 6.631467 3.994875 6.767014 7.241644 7.479318 7.911326 8.024377 2.177660 1.103380 6.642888 7.026409 4.624379 6.586858 7.453812 4.635152 6.148152 7.847482 8.569702 2.549718 3.114657 8.752417 1.790631 1.790263 0.000000 1.1704260 0.3430518 0.3058019 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6008 LenP2D= 20029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.08D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.210311107555 -632.217029595933 -0.006718488378 -632.404677364265 -0.187647768333 -631.808921820938 0.595755543328 -632.469980117710 -0.661058296772 -632.525050234707 -0.055070116997 -632.526643644689 -0.001593409983 -632.526691616207 -0.000047971517 -632.526701706808 -0.000010090601 -632.526813616898 -0.000111910090 -632.526814176098 -0.000000559200 -632.526814080080 0.000000096018 -632.526814527925 -0.000000447845 -632.526814563546 -0.000000035620 -632.526814566079 -0.000000002533 -632.526814566297 -0.000000000218 -632.526814566299 -0.000000000003 -632.526814566 17 6.303287896853e+02 -3.279056826797e+03 1.114433347415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.03462610e-01 -3.84666242e-01 -1.11947102e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 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 0.009970665 0.004901924 -0.016612018 -0.021095407 -0.008930846 0.029455525 -0.006263458 0.012178300 -0.001604633 0.008807667 0.000982520 0.006215996 -0.007746372 0.006714113 0.001255710 -0.024631158 0.023467242 0.000208504 0.016222419 0.019535756 -0.021737325 0.003444882 -0.011782048 0.011841614 0.010730239 -0.000516860 -0.011697588 0.000607360 -0.008739183 0.009276423 0.008202246 0.000538430 -0.010395948 0.010489257 -0.008623306 -0.000907059 -0.004312979 -0.029465081 0.007731501 0.005875486 0.003233364 -0.006581083 -0.008147799 -0.000120923 0.002456507 -0.002011134 0.004892598 -0.005919987 0.012726429 -0.010300123 -0.006076096 -0.005569194 0.001904000 0.004683690 -0.002196560 0.005607348 -0.003880391 -0.012949080 -0.003989642 0.001353323 0.004487119 0.012169647 0.001219521 0.001287354 -0.004605052 0.005099699 0.004909018 0.000103702 -0.004997680 -0.001968155 0.000915386 0.007824882 -0.007415570 0.001295004 0.003717695 0.005490260 -0.004124414 -0.000096926 -0.002384000 -0.005606283 0.002714352 -0.002728162 -0.000970193 -0.006034870 0.006168627 -0.000665377 0.001486664 0.029465081 0.009527464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.545702892402 -632.545716238832 -0.000013346430 -632.545716210232 0.000000028600 -632.545716295097 -0.000000084865 -632.545716321291 -0.000000026194 -632.545716326681 -0.000000005390 -632.545716326930 -0.000000000249 -632.545716326937 -0.000000000007 -632.545716326936 0.000000000000 -632.545716327 9 6.293719911359e+02 -3.195855079300e+03 1.073538085698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 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 -18.805391 -18.761361 -13.980338 -10.024775 -9.957492 -9.947121 -9.908870 -9.900965 -9.899655 -9.899629 -9.899463 -9.898619 -9.898167 -9.893022 -1.006537 -0.929747 -0.813790 -0.769797 -0.708127 -0.701506 -0.666120 -0.648288 -0.605081 -0.559952 -0.538570 -0.522099 -0.498118 -0.462170 -0.455157 -0.437957 -0.429288 -0.422250 -0.403557 -0.396420 -0.391162 -0.367386 -0.364143 -0.356797 -0.355501 -0.348386 -0.338646 -0.322735 -0.318048 -0.307221 -0.301867 -0.291626 -0.287101 -0.257178 -0.231849 -0.218728 -0.212577 -0.182257 -0.047983 -0.031484 -0.030263 0.048300 0.078352 0.088536 0.093204 0.098273 0.107414 0.119672 0.129108 0.134896 0.136391 0.143053 0.145836 0.156702 0.160180 0.161502 0.173503 0.184194 0.185341 0.190866 0.198355 0.201294 0.207403 0.227336 0.232268 0.239619 0.257572 0.265619 0.267642 0.274763 0.281885 0.290048 0.292545 0.303130 0.322600 0.330859 0.337891 0.347474 0.358418 0.359601 0.368429 0.375526 0.389602 0.393731 0.403540 0.408611 0.418603 0.430316 0.435875 0.451449 0.460092 0.477507 0.484563 0.490010 0.506160 0.514170 0.529537 0.544260 0.563571 0.580852 0.616262 0.629155 0.650088 0.661044 0.674352 0.685889 0.717417 0.733343 0.757879 0.764798 0.801550 0.837993 0.854304 0.864649 0.883795 0.910634 0.924915 0.930764 0.938560 0.974632 0.980927 0.989352 1.018896 1.037857 1.057647 1.064413 1.071899 1.079493 1.082580 1.116596 1.150527 1.168799 1.184775 1.249678 1.258331 1.295488 1.335799 1.369414 1.454955 1.519364 1.678896 1.756902 22.321261 22.413619 22.489569 22.539334 22.562523 22.607789 22.618514 22.660168 22.679413 22.684792 22.786395 31.476372 41.511335 41.554695 29.115634 29.116824 22.049450 15.956648 15.959764 15.958722 15.955915 15.955994 15.956075 15.956080 15.955235 15.955983 15.956597 15.954687 2.486166 2.817239 1.749676 1.494084 1.587104 1.514672 1.604115 1.664774 1.562883 1.549634 1.427738 1.491391 1.668015 1.196617 1.076280 1.313701 1.436886 1.236418 1.781196 1.378423 1.562385 1.287699 1.327874 1.423657 1.291428 1.373514 1.315982 1.258318 1.348209 1.170908 1.950820 1.471030 1.390976 2.252872 2.332626 1.142309 1.238277 1.706493 2.269387 1.439590 1.395070 2.005446 1.446246 1.243130 1.350218 1.390399 1.173508 1.323907 1.233147 1.524567 1.112950 1.284702 1.400435 1.270853 1.153579 1.083882 1.326800 1.294644 1.163286 1.421503 1.437811 1.553969 1.644400 1.571853 1.185452 1.502370 1.411934 1.223046 1.434817 1.275613 1.452809 1.243059 1.341159 1.409235 1.535179 1.646549 1.588353 1.978426 1.696827 1.941398 2.025981 1.724507 1.756864 1.703534 1.907659 1.760062 1.901158 1.979930 2.174757 2.265099 2.133430 2.587294 1.998043 1.849866 2.290467 2.254790 1.993598 2.103783 2.025229 2.215650 2.098822 3.099230 1.984633 2.088838 2.281544 2.229906 2.431575 2.227684 2.479634 2.538397 2.567904 2.779853 2.970874 2.978994 2.742500 2.910072 2.943018 2.962446 3.038418 3.039006 2.998772 2.786708 2.906730 2.814786 2.947289 2.499709 2.867841 2.603145 2.627662 2.663950 2.747374 2.870887 2.670266 2.731715 2.714019 3.164252 2.691873 2.993611 3.140223 3.006342 5.064160 5.373740 57.410013 57.405291 57.405101 57.410645 57.406461 57.392461 57.390065 57.391801 57.384143 57.396249 57.382297 80.072555 105.849660 105.840389 6.293719911359D+02 PT5518.600S 2017-07-26T17:28:35.000+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 O O N 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 -0.233295 -0.186877 -0.530411 -0.609722 -0.239004 0.518128 0.210979 -0.403286 -0.428493 -0.249181 -0.233236 -0.247373 -0.230471 -0.688537 0.254079 0.214760 0.253461 0.255368 0.239009 0.260239 0.259728 0.231556 0.228517 0.220238 0.224831 0.232384 0.212660 0.225676 0.238275 0.00000 -9.94712 -9.90887 -9.90097 -9.89965 -9.89963 -9.89946 -9.89862 -9.89817 -9.89302 -1.00654 -0.92975 -0.81379 -0.76980 -0.70813 -0.70151 -0.66612 -0.64829 -0.60508 -0.55995 -0.53857 -0.52210 -0.49812 -0.46217 -0.45516 -0.43796 -0.42929 -0.42225 -0.40356 -0.39642 -0.39116 -0.36739 -0.36414 -0.35680 -0.35550 -0.34839 -0.33865 -0.32273 -0.31805 -0.30722 -0.30187 -0.29163 -0.28710 -0.25718 -0.23185 -0.21873 -0.21258 -0.18226 -0.04798 -0.03148 -0.03026 0.04830 0.07835 0.08854 0.09320 0.09827 0.10741 0.11967 0.12911 0.13490 0.13639 0.14305 0.14584 0.15670 0.16018 0.16150 0.17350 0.18419 0.18534 0.19087 0.19835 0.20129 0.20740 0.22734 0.23227 0.23962 0.25757 0.26562 0.26764 0.27476 0.28189 0.29005 0.29254 0.30313 0.32260 0.33086 0.33789 0.34747 0.35842 0.35960 0.36843 0.37553 0.38960 0.39373 0.40354 0.40861 0.41860 0.43032 0.43588 0.45145 0.46009 0.47751 0.48456 0.49001 0.50616 0.51417 0.52954 0.54426 0.56357 0.58085 0.61626 0.62915 0.65009 0.66104 0.67435 0.68589 0.71742 0.73334 0.75788 0.76480 0.80155 0.83799 0.85430 0.86465 0.88379 0.91063 0.92491 0.93076 0.93856 0.97463 0.98093 0.98935 1.01890 1.03786 1.05765 1.06441 1.07190 1.07949 1.08258 1.11660 1.15053 1.16880 1.18478 1.24968 1.25833 1.29549 1.33580 1.36941 1.45495 1.51936 1.67890 1.75690 22.32126 22.41362 22.48957 22.53933 22.56252 22.60779 22.61851 22.66017 22.67941 22.68479 22.78639 31.47637 41.51134 41.55469 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 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 -18.80539 -18.76136 -13.98034 -10.02477 -9.95749 -9.94712 -9.90887 -9.90097 -9.89965 -9.89963 -9.89946 -9.89862 -9.89817 -9.89302 -1.00654 -0.92975 -0.81379 -0.76980 -0.70813 -0.70151 -0.66612 -0.64829 -0.60508 -0.55995 -0.53857 -0.52210 -0.49812 -0.46217 -0.45516 -0.43796 -0.42929 -0.42225 -0.40356 -0.39642 -0.39116 -0.36739 -0.36414 -0.35680 -0.35550 -0.34839 -0.33865 -0.32273 -0.31805 -0.30722 -0.30187 -0.29163 -0.28710 -0.25718 -0.23185 -0.21873 -0.21258 -0.18226 -0.04798 -0.03148 -0.03026 0.04830 0.07835 0.08854 0.09320 0.09827 0.10741 0.11967 0.12911 0.13490 0.13639 0.14305 0.14584 0.15670 0.16018 0.16150 0.17350 0.18419 0.18534 0.19087 0.19835 0.20129 0.20740 0.22734 0.23227 0.23962 0.25757 0.26562 0.26764 0.27476 0.28189 0.29005 0.29254 0.30313 0.32260 0.33086 0.33789 0.34747 0.35842 0.35960 0.36843 0.37553 0.38960 0.39373 0.40354 0.40861 0.41860 0.43032 0.43588 0.45145 0.46009 0.47751 0.48456 0.49001 0.50616 0.51417 0.52954 0.54426 0.56357 0.58085 0.61626 0.62915 0.65009 0.66104 0.67435 0.68589 0.71742 0.73334 0.75788 0.76480 0.80155 0.83799 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-0.10640 1.17469 0.81390 0.81259 0.22966 0.73154 0.84554 0.84221 0.15022 0.05087 0.04771 1.17440 0.81403 0.75455 0.55636 0.92455 0.80727 0.87753 0.10568 0.18170 0.19404 1.17440 0.81405 0.75132 0.55327 0.90918 0.82500 0.87536 0.06142 0.24385 0.20817 1.17442 0.81414 0.75531 0.52305 0.90778 0.81623 0.87857 -0.00441 0.22277 0.14754 1.17442 0.81416 0.75541 0.51750 0.91531 0.81175 0.87618 0.07608 0.16036 0.12733 1.17442 0.81418 0.75492 0.53229 0.92590 0.81211 0.86423 0.13950 0.16886 0.05511 1.17444 0.81423 0.75063 0.60078 0.92906 0.74147 0.90376 0.15486 0.06015 0.09514 1.17422 0.81437 0.72611 0.68206 0.92303 0.90745 0.89016 0.21055 0.18659 0.15901 0.50855 0.23771 0.51293 0.29198 0.51241 0.24639 0.51249 0.21654 0.51677 0.25754 0.49774 0.21072 0.50096 0.22260 0.51629 0.25958 0.51651 0.26159 0.51262 0.25650 0.51303 0.25843 0.51621 0.25791 0.50712 0.27962 0.50898 0.26394 0.50858 0.26019 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 O O N 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 -0.280006 -0.245630 -0.619918 -0.590525 -0.180940 0.467969 0.301079 -0.390122 -0.416021 -0.235389 -0.228501 -0.241514 -0.224521 -0.673557 0.253738 0.195090 0.241201 0.270977 0.225691 0.291542 0.276450 0.224125 0.221907 0.230883 0.228540 0.225881 0.213268 0.227080 0.231226 0.00000 -3.08441730e-01 -3.27420001e-01 -1.03775835e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7840 -0.8322 -2.6377 2.8749 -76.8298 -74.7733 -83.1032 3.6478 3.7709 -5.3205 1.4057 3.4621 -4.8678 3.6478 3.7709 -5.3205 -26.7516 -11.6982 -8.3067 -42.4982 -25.8966 -15.9111 -10.7630 8.6714 -15.6563 -7.8024 -2827.3458 -1318.5360 -554.3813 -507.4368 -248.4767 -504.8383 -73.4362 -245.2184 -63.3022 -718.1490 -577.9296 -318.3753 -73.2585 -88.1913 -208.6105 0 -632.5457163 4.407E-9 1.335E-5 1.0450668,2.5740059,-3.6190727,2.7120797,2.8035678,-3.9556778 C01 [X(C11H15N1O2)] -0.3084417 -0.32742 -1.0377583 @ 0.000016930 -0.000002116 0.000041778 -0.000004626 -0.000001646 0.000011687 -0.000021736 0.000004781 0.000003852 0.000023046 0.000012306 0.000012568 0.000005227 -0.000001580 -0.000007445 -0.000019867 -0.000018772 0.000025878 -0.000023952 -0.000023411 -0.000049857 -0.000004254 0.000038514 -0.000011216 0.000027936 -0.000014796 -0.000017673 0.000017216 0.000002372 -0.000001256 -0.000020335 0.000009782 -0.000007932 -0.000012288 -0.000009455 0.000015767 0.000010167 0.000023710 -0.000015022 -0.000002590 -0.000008194 -0.000007084 -0.000003039 -0.000009393 -0.000011618 0.000002060 0.000004506 -0.000002329 -0.000002356 0.000000481 0.000002628 -0.000004559 -0.000000286 -0.000001523 -0.000000003 0.000001541 -0.000003120 0.000004822 -0.000008128 -0.000010457 0.000009657 0.000000536 -0.000019417 -0.000004202 0.000007482 0.000007232 0.000004693 -0.000004935 0.000002130 -0.000000885 0.000000590 0.000006935 -0.000000866 0.000001436 0.000007311 0.000001824 0.000001513 0.000005049 -0.000002599 -0.000005058 0.000007527 0.000001918 0.000001524 0.000006775 0.000002660 -0.000003303 0.000008829 178.12319999999994 AuxInfo=1/0/N:14,13,12,10,11,8,9,4,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:29OO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s13;s4;s4;s5;s8;s9;s3;s3;s10;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000102688 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,12,10,11,8,9,4,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:29OO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s13;s4;s4;s5;s8;s9;s3;s3;s10;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26368.inp" -scrdir="/scratch/" chk=000102688-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 000102688 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 16 16 14 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 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 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 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 (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| 0.000163 0.000051 0.080968 0.028760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.444066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.3992842271 170 396 170 52 52 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 29 29 29 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,10,11,8,9,4,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:29OO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s13;s4;s4;s5;s8;s9;s3;s3;s10;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328788 0.000000 2.858235 3.364295 0.000000 3.766218 2.913376 2.486220 0.000000 2.393983 2.504710 1.481210 1.551507 0.000000 4.405563 3.401467 3.841669 1.523825 2.571050 0.000000 1.397726 1.249709 2.411980 2.553722 1.537401 3.247448 0.000000 4.701060 3.205119 4.794390 2.564470 3.443581 1.419266 3.515198 0.000000 5.277914 4.695888 4.570472 2.553466 3.400189 1.419694 4.333021 2.439944 0.000000 5.751226 4.398654 6.089973 3.863405 4.680898 2.461036 4.718209 1.413360 2.817445 0.000000 6.232565 5.581839 5.916183 3.858797 4.650476 2.465596 5.357197 2.825089 1.413255 2.443550 0.000000 6.442780 5.462857 6.570837 4.375083 5.182502 2.851361 5.521854 2.453136 2.448662 1.414306 1.414288 0.000000 1.497271 2.758105 4.202889 5.008382 3.793027 5.523735 2.458762 5.497096 6.491688 6.433887 7.303137 7.280821 0.000000 2.427328 4.246287 5.011137 6.189727 4.801108 6.705942 3.728246 6.797155 7.496151 7.646400 8.274375 8.346200 1.524886 0.000000 4.010850 2.617452 2.804668 1.103632 2.165181 2.181859 2.667869 2.730668 3.422905 4.120268 4.611499 4.893173 5.051602 6.371371 0.000000 4.537618 3.950563 2.578467 1.108235 2.155296 2.158580 3.465229 3.410785 2.681455 4.582850 4.071376 4.851775 5.879774 6.952375 1.784277 0.000000 2.570170 3.217393 2.179495 2.180878 1.115987 2.671414 2.150106 3.634104 3.081109 4.640245 4.221786 4.888480 4.015511 4.790022 3.068681 2.615898 0.000000 4.447631 2.532096 4.747480 2.760485 3.506331 2.172369 3.199004 1.095204 3.430393 2.182477 3.920226 3.446904 5.041201 6.456360 2.526780 3.740387 3.952878 0.000000 5.499012 5.241774 4.352410 2.750418 3.447871 2.179415 4.668859 3.435672 1.098009 3.915398 2.176651 3.441221 6.846579 7.732038 3.739040 2.472549 3.028142 4.337539 0.000000 2.565324 3.726370 1.024338 3.409541 2.113214 4.648823 2.653824 5.534868 5.315982 6.783530 6.606549 7.253038 3.832854 4.374579 3.739280 3.556235 2.521664 5.456375 5.072712 0.000000 3.839009 4.234649 1.024074 2.657058 2.113235 4.027584 3.339965 5.167625 4.544569 6.429836 5.941300 6.762100 5.216185 5.963259 3.066882 2.300175 2.618998 5.252867 4.115883 1.710457 0.000000 6.274715 4.748683 6.902219 4.738866 5.495498 3.450292 5.279936 2.175872 3.913567 1.096136 3.438114 2.179346 6.735388 7.976238 4.824082 5.534923 5.521982 2.510614 5.011512 7.561508 7.324086 0.000000 7.045832 6.599748 6.627388 4.731207 5.449209 3.455436 6.271618 3.921246 2.178582 3.438803 1.096177 2.180403 8.162260 9.023815 5.557686 4.769430 4.888765 5.016383 2.503737 7.277285 6.548285 4.346726 0.000000 2.119245 2.668168 4.845310 5.130780 4.124570 5.360008 2.697386 5.079477 6.334729 5.847110 6.966878 6.752849 1.104851 2.200714 5.162444 6.112260 4.277551 4.599704 6.846886 4.641920 5.842710 6.012119 7.854206 0.000000 2.119873 2.730697 4.294435 5.199504 4.106343 5.890297 2.722572 5.818283 7.002344 6.865278 7.895341 7.838251 1.105037 2.201700 5.018808 6.056019 4.585403 5.193970 7.362901 3.967438 5.312151 7.116172 8.814570 1.789768 0.000000 7.372454 6.418672 7.644350 5.471087 6.243240 3.947363 6.518906 3.446818 3.443076 2.182852 2.182020 1.096007 8.124667 9.138489 5.969714 5.926328 5.889178 4.353847 4.347275 8.298444 7.835908 2.514185 2.514531 7.512415 8.721498 0.000000 3.399883 4.890253 6.017509 7.115415 5.793694 7.580157 4.590290 7.521549 8.424017 8.307016 9.132748 9.081858 2.164956 1.105295 7.205916 7.931943 5.831301 7.090334 8.730721 5.396173 6.989845 8.515320 9.907339 2.548442 2.554237 9.821576 0.000000 2.687303 4.689834 4.767724 6.356717 4.884248 7.076325 4.020353 7.345317 7.842426 8.306461 8.749297 8.964802 2.180326 1.103589 6.540862 6.988502 4.921856 7.021126 7.941509 3.971564 5.658263 8.727757 9.467332 3.115963 2.549727 9.817118 1.790036 0.000000 2.677721 4.647821 5.258924 6.290462 4.888821 6.631467 3.994876 6.767014 7.241644 7.479318 7.911326 8.024377 2.177660 1.103381 6.642889 7.026409 4.624379 6.586857 7.453813 4.635151 6.148151 7.847483 8.569702 2.549718 3.114658 8.752417 1.790631 1.790262 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,10,11,8,9,4,6,5,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,13.1/rA:29OO1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s8;s9;s10s11;s1;s13;s4;s4;s5;s8;s9;s3;s3;s10;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1704260 0.3430518 0.3058019 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= 6555 NPrTT= 33235 LenC2= 6008 LenP2D= 20029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.08D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.250678045694 -632.230896592961 0.019781452733 -632.418751828894 -0.187855235933 -632.377311255785 0.041440573109 -632.524306753892 -0.146995498106 -632.545424351580 -0.021117597689 -632.545835309271 -0.000410957690 -632.545934988801 -0.000099679531 -632.545943235054 -0.000008246252 -632.545704060247 0.000239174807 -632.545704330613 -0.000000270367 -632.545704589004 -0.000000258391 -632.545704705943 -0.000000116939 -632.545704744383 -0.000000038440 -632.545704746589 -0.000000002206 -632.545704746690 -0.000000000102 -632.545704746706 -0.000000000016 -632.545704746705 0.000000000001 -632.545704747 18 6.293720046904e+02 -3.195854996792e+03 1.073538003128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148971. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 1.75D+02 6.68D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 6.26D+01 2.66D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 1.37D-01 5.09D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 2.89D-05 5.11D-04. 51 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 5.25D-09 7.64D-06. 3 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 4.61D-13 5.67D-08. 1 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 2.65D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.779 -12.019 127.895 -11.266 -10.290 104.900 217.061 -32.023 230.726 -29.933 -38.243 209.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1337.100S 2017-07-26T17:34:43.000+02:00 -18.80540 -18.76136 -13.98034 -10.02478 -9.95749 -9.94713 -9.90886 -9.90096 -9.89965 -9.89964 -9.89946 -9.89862 -9.89816 -9.89301 -1.00654 -0.92975 -0.81379 -0.76979 -0.70813 -0.70151 -0.66612 -0.64829 -0.60508 -0.55995 -0.53857 -0.52210 -0.49812 -0.46217 -0.45516 -0.43796 -0.42929 -0.42225 -0.40356 -0.39642 -0.39116 -0.36739 -0.36414 -0.35680 -0.35550 -0.34839 -0.33865 -0.32274 -0.31805 -0.30722 -0.30187 -0.29163 -0.28710 -0.25718 -0.23185 -0.21873 -0.21257 -0.18226 -0.04799 -0.03148 -0.03026 0.04830 0.07835 0.08854 0.09320 0.09828 0.10742 0.11967 0.12910 0.13490 0.13639 0.14306 0.14584 0.15670 0.16018 0.16150 0.17351 0.18420 0.18534 0.19086 0.19835 0.20129 0.20739 0.22732 0.23227 0.23964 0.25757 0.26565 0.26765 0.27477 0.28189 0.29005 0.29256 0.30313 0.32260 0.33091 0.33792 0.34748 0.35842 0.35961 0.36844 0.37552 0.38958 0.39375 0.40353 0.40859 0.41859 0.43031 0.43588 0.45146 0.46006 0.47750 0.48455 0.49001 0.50616 0.51416 0.52953 0.54427 0.56352 0.58085 0.61626 0.62916 0.65006 0.66103 0.67436 0.68588 0.71741 0.73334 0.75786 0.76479 0.80155 0.83798 0.85428 0.86464 0.88381 0.91064 0.92492 0.93077 0.93857 0.97462 0.98091 0.98935 1.01887 1.03785 1.05768 1.06441 1.07188 1.07950 1.08257 1.11661 1.15051 1.16880 1.18478 1.24967 1.25832 1.29549 1.33579 1.36942 1.45494 1.51935 1.67891 1.75691 22.32126 22.41361 22.48958 22.53934 22.56252 22.60779 22.61852 22.66016 22.67941 22.68479 22.78640 31.47637 41.51133 41.55469 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 O O N 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 -0.279946 -0.245605 -0.619866 -0.590971 -0.180854 0.468123 0.300880 -0.390157 -0.415969 -0.235377 -0.228481 -0.241502 -0.224358 -0.673615 0.253845 0.195168 0.241212 0.270954 0.225688 0.291541 0.276445 0.224116 0.221895 0.230840 0.228517 0.225882 0.213270 0.227098 0.231229 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 C C C C C C C C C C C -0.279946 -0.245605 -0.051881 -0.141957 0.060358 0.468123 0.300880 -0.119203 -0.190281 -0.011261 -0.006586 -0.015620 0.234999 -0.002019 0.00000 -5.83398746e-01 1.72244055e-01 -9.53614151e-01 1.47779389e+02 -1.20188612e+01 1.27894561e+02 -1.12662328e+01 -1.02896147e+01 1.04899570e+02 -11.0826 -0.0007 -0.0006 0.0002 2.2846 8.4474 19.9076 28.9922 54.7451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8123 28.8254 54.6983 75.8831 90.1016 114.8392 128.3863 198.4124 236.5506 249.7038 274.1236 283.8648 345.0654 348.7070 350.7706 404.2396 431.7600 523.9107 571.9706 593.6723 614.9886 617.8055 705.6300 740.2502 756.8181 798.3274 800.7958 822.3995 855.4633 857.9430 922.8038 945.3299 977.7734 988.8692 991.1150 997.0714 1024.8994 1027.7868 1074.7192 1098.6868 1110.8368 1124.0404 1136.3356 1161.4708 1171.2381 1189.6062 1208.3289 1216.7631 1249.4002 1287.3397 1330.1298 1334.0441 1352.4001 1375.2857 1384.9539 1400.7080 1440.5751 1459.0672 1464.0003 1474.4142 1483.9203 1486.4572 1591.9278 1614.1536 1623.4557 1648.5817 2896.6960 2989.7094 2995.1202 3011.2901 3069.6625 3072.1106 3091.7049 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