Gaussian 09 GINC-KIMIK2073 CBGUSER 000229807 EM64L-G09RevD.01 5-Jan-2018 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 179.54009999999994 0 1 AuxInfo=1/0/N:8,9,7,12,6,10,11,1,4,5,2,3/CRV:6.3,7.3,11.1,12.1/rA:23ClO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s2s5s6;s3s4s5;s1s9;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11577.inp" -scrdir="/scratch/" chk=000229807.chk nprocshared=4 mem=3GB #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 000229807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 10 11 6 11 20 10 11 21 7 10 13 8 14 15 9 16 17 12 18 19 22 23 1.796 1.2016 1.2051 1.4936 1.4187 1.0146 1.4204 1.4408 1.0164 1.5314 1.5518 1.1236 1.5325 1.1084 1.1138 1.5343 1.1069 1.1111 1.5209 1.1112 1.1103 1.1058 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 10 10 11 4 4 4 7 7 10 6 6 6 8 8 14 7 7 7 9 9 16 8 8 8 12 12 18 2 2 5 3 3 4 1 1 1 9 9 22 4 4 4 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 12 12 12 12 12 12 11 20 20 11 21 21 7 10 13 10 13 13 8 14 15 14 15 15 9 16 17 16 17 17 12 18 19 18 19 19 5 6 6 4 5 5 9 22 23 22 23 23 111.2398 119.1587 120.5529 112.2777 124.7974 122.8671 114.3021 103.0943 108.3249 110.7336 110.8866 109.1433 111.9147 110.615 108.6119 110.4149 109.697 105.3605 111.068 110.5235 110.018 109.9548 109.5064 105.626 112.1418 109.7674 110.2262 109.8594 109.0267 105.6097 124.8201 129.0079 106.1718 127.6676 125.78 106.4944 109.6977 107.1514 107.0159 112.5895 111.7188 108.4144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 20 20 20 6 6 20 20 11 11 21 21 10 10 21 21 4 4 4 10 10 10 13 13 13 4 4 7 7 13 13 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 10 13 7 10 13 3 5 3 5 2 6 2 6 3 4 3 4 8 14 15 8 14 15 8 14 15 2 5 2 5 2 5 9 16 17 9 16 17 9 16 17 12 18 19 12 18 19 12 18 19 1 22 23 1 22 23 1 22 23 -111.7559 8.499 124.0751 35.5301 155.785 -88.6389 174.2595 -8.4057 27.4927 -155.1725 -179.6119 0.5193 -2.3172 177.8139 -177.8176 4.7829 4.8272 -172.5723 -74.1977 49.3782 164.5487 169.907 -66.5171 48.6534 48.5916 172.1674 -72.662 174.8716 -5.267 -62.4555 117.4059 59.8831 -120.2555 -177.6258 60.0491 -56.2138 58.6858 -63.6393 -179.9022 -57.001 -179.3261 64.411 -177.4048 60.1862 -55.7351 -54.7504 -177.1594 66.9193 60.884 -61.525 -177.4463 -66.6324 52.59 174.8662 55.7244 174.9468 -62.777 171.0137 -69.7639 52.5123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4382 LenP2D= 14821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.22D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00312 0.00344 0.00371 0.00490 0.00513 0.01213 0.01286 0.02486 0.03397 0.03493 0.03574 0.04299 0.04563 0.04779 0.04824 0.04858 0.05035 0.05430 0.05651 0.06928 0.08186 0.08346 0.08665 0.12098 0.12191 0.12472 0.14128 0.15250 0.15975 0.16004 0.16047 0.20037 0.20992 0.21921 0.22022 0.22236 0.22553 0.24919 0.25140 0.26074 0.27341 0.29106 0.29290 0.29517 0.31208 0.31463 0.31849 0.32223 0.32478 0.32560 0.32599 0.32770 0.32946 0.32977 0.33075 0.38294 0.40279 0.41921 0.44954 0.45874 0.95750 1.03099 RFO step: Lambda=-1.32075051D-06. 1 2 3 0.00135919 0.00000126 0.00000000 0.00001415 0.00001412 0.00001412 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.59178 2.36689 2.36586 2.78472 2.62569 1.92251 2.64142 2.71280 1.92772 2.92280 2.93063 2.09732 2.91739 2.09304 2.09251 2.91801 2.09828 2.09327 2.88720 2.09163 2.10045 2.08138 2.07902 1.98613 2.17974 2.11530 1.97856 2.17808 2.12652 2.00967 1.77898 1.93469 1.95083 1.89834 1.88610 1.97043 1.90304 1.86764 1.92768 1.92155 1.86989 1.95410 1.92276 1.91804 1.90084 1.89942 1.86641 1.99543 1.91709 1.90958 1.91045 1.86662 1.85924 2.22380 2.21056 1.84873 2.25156 2.19939 1.83222 1.93834 1.82942 1.82481 1.96947 1.96368 1.92810 -2.13251 -0.01722 1.98659 1.07682 -3.09107 -1.08726 -3.13004 0.01552 -0.05341 3.09216 3.12436 -0.00355 -0.00956 -3.13747 3.13851 -0.00690 -0.01050 3.12728 -1.19822 0.95124 2.96819 3.06594 -1.06778 0.94917 0.98488 3.13435 -1.13189 -3.11625 0.01179 -0.96064 2.16741 1.12764 -2.02750 -3.06375 1.10137 -0.95077 1.08371 -1.03436 -3.08649 -0.97783 -3.09589 1.13516 -3.11557 1.01222 -1.02286 -0.98492 -3.14031 1.10779 1.04389 -1.11150 3.13660 -1.10985 0.93845 3.13460 1.04911 3.09741 -0.98963 3.05676 -1.17813 1.01802 -0.00019 0.00064 0.00062 -0.00001 0.00016 0.00010 -0.00012 -0.00018 0.00000 0.00008 0.00006 -0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00006 -0.00003 0.00000 -0.00001 -0.00001 -0.00010 0.00007 0.00003 -0.00001 -0.00005 0.00006 -0.00005 -0.00003 0.00003 0.00009 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00006 -0.00010 0.00001 0.00008 0.00001 0.00003 0.00004 -0.00007 -0.00004 0.00004 -0.00002 0.00005 0.00000 -0.00003 0.00004 -0.00001 0.00003 -0.00006 0.00004 -0.00004 -0.00006 -0.00002 -0.00003 0.00001 -0.00004 0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00034 0.00022 0.00020 0.00000 -0.00006 -0.00001 -0.00013 -0.00007 -0.00002 0.00013 -0.00005 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00006 0.00013 -0.00003 -0.00006 0.00002 0.00005 0.00006 -0.00002 0.00004 0.00009 -0.00007 -0.00011 0.00000 0.00005 -0.00011 0.00007 -0.00005 0.00004 -0.00004 0.00014 -0.00003 -0.00005 0.00002 -0.00005 0.00000 0.00004 0.00000 -0.00004 -0.00002 0.00002 0.00003 -0.00011 0.00007 -0.00005 -0.00005 0.00009 -0.00006 -0.00011 -0.00014 0.00008 0.00006 0.00013 0.00189 0.00203 0.00191 -0.00313 -0.00300 -0.00312 -0.00016 -0.00228 0.00465 0.00252 -0.00082 -0.00038 -0.00078 -0.00034 -0.00043 0.00161 -0.00047 0.00157 -0.00005 0.00008 0.00009 -0.00014 0.00000 0.00001 -0.00001 0.00012 0.00013 -0.00049 -0.00092 -0.00038 -0.00081 -0.00048 -0.00091 -0.00064 -0.00065 -0.00066 -0.00077 -0.00077 -0.00078 -0.00082 -0.00083 -0.00084 -0.00046 -0.00044 -0.00048 -0.00034 -0.00032 -0.00036 -0.00041 -0.00039 -0.00043 -0.00006 -0.00018 0.00011 -0.00004 -0.00016 0.00014 -0.00005 -0.00017 0.00013 -0.00093 0.00044 0.00045 0.00001 0.00042 0.00022 -0.00020 -0.00040 0.00001 0.00018 0.00025 -0.00002 0.00011 -0.00002 -0.00006 0.00003 -0.00003 -0.00002 0.00021 -0.00008 -0.00001 -0.00001 0.00000 -0.00029 0.00019 0.00003 -0.00009 -0.00028 0.00036 -0.00032 -0.00004 0.00014 0.00027 0.00001 -0.00005 -0.00007 -0.00038 0.00018 -0.00016 0.00017 0.00028 0.00000 -0.00011 -0.00003 0.00014 0.00005 -0.00005 -0.00019 0.00004 0.00032 -0.00023 -0.00016 0.00025 -0.00015 0.00000 0.00014 -0.00035 0.00007 0.00028 0.00017 0.00033 0.00050 -0.00054 -0.00030 -0.00004 0.00018 0.00031 0.00030 0.00136 0.00149 0.00148 -0.00049 -0.00004 -0.00161 -0.00116 -0.00054 0.00048 0.00022 0.00124 0.00014 -0.00030 -0.00060 -0.00103 0.00039 -0.00014 0.00009 0.00046 -0.00007 0.00016 0.00035 -0.00018 0.00005 0.00056 -0.00045 0.00030 -0.00072 0.00044 -0.00058 -0.00071 -0.00081 -0.00066 -0.00005 -0.00015 0.00000 -0.00040 -0.00050 -0.00035 0.00085 0.00126 0.00075 0.00081 0.00122 0.00071 0.00086 0.00127 0.00076 0.00047 0.00066 -0.00008 0.00020 0.00039 -0.00035 0.00030 0.00048 -0.00025 -0.00059 0.00066 0.00065 -0.00001 0.00035 0.00021 -0.00032 -0.00046 -0.00001 0.00031 0.00020 -0.00005 0.00012 -0.00002 -0.00008 0.00005 -0.00002 -0.00004 0.00020 -0.00010 0.00000 -0.00004 -0.00002 -0.00031 0.00042 0.00011 -0.00015 -0.00026 0.00040 -0.00025 -0.00007 0.00018 0.00037 -0.00006 -0.00016 -0.00007 -0.00033 0.00007 -0.00008 0.00012 0.00032 -0.00004 0.00003 -0.00007 0.00009 0.00008 -0.00010 -0.00018 0.00007 0.00032 -0.00027 -0.00018 0.00027 -0.00012 -0.00012 0.00022 -0.00039 0.00004 0.00035 0.00011 0.00022 0.00037 -0.00046 -0.00023 0.00009 0.00207 0.00234 0.00220 -0.00177 -0.00150 -0.00164 -0.00065 -0.00232 0.00304 0.00137 -0.00136 0.00010 -0.00056 0.00090 -0.00029 0.00132 -0.00107 0.00054 0.00033 -0.00007 0.00018 0.00033 -0.00007 0.00018 0.00033 -0.00006 0.00018 0.00007 -0.00137 -0.00008 -0.00153 -0.00004 -0.00148 -0.00135 -0.00146 -0.00132 -0.00081 -0.00092 -0.00079 -0.00122 -0.00133 -0.00120 0.00039 0.00082 0.00027 0.00047 0.00090 0.00035 0.00044 0.00088 0.00032 0.00042 0.00047 0.00003 0.00017 0.00023 -0.00022 0.00026 0.00031 -0.00013 3.59120 2.36755 2.36651 2.78471 2.62603 1.92272 2.64110 2.71234 1.92771 2.92311 2.93083 2.09727 2.91751 2.09302 2.09244 2.91806 2.09825 2.09323 2.88741 2.09154 2.10045 2.08134 2.07899 1.98583 2.18016 2.11540 1.97841 2.17781 2.12693 2.00942 1.77890 1.93488 1.95120 1.89828 1.88594 1.97036 1.90271 1.86771 1.92760 1.92167 1.87021 1.95406 1.92279 1.91798 1.90093 1.89949 1.86631 1.99525 1.91717 1.90990 1.91018 1.86644 1.85951 2.22368 2.21045 1.84895 2.25118 2.19944 1.83257 1.93845 1.82964 1.82517 1.96900 1.96345 1.92819 -2.13044 -0.01488 1.98879 1.07506 -3.09257 -1.08889 -3.13069 0.01320 -0.05036 3.09353 3.12300 -0.00345 -0.01012 -3.13657 3.13822 -0.00559 -0.01157 3.12782 -1.19789 0.95118 2.96837 3.06627 -1.06784 0.94935 0.98522 3.13429 -1.13170 -3.11618 0.01042 -0.96072 2.16588 1.12760 -2.02898 -3.06510 1.09991 -0.95209 1.08290 -1.03528 -3.08727 -0.97905 -3.09723 1.13396 -3.11519 1.01305 -1.02259 -0.98446 -3.13941 1.10814 1.04433 -1.11062 3.13693 -1.10943 0.93893 3.13463 1.04928 3.09764 -0.98984 3.05701 -1.17781 1.01789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000637 0.000091 0.005619 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161295e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 10 11 6 11 20 10 11 21 7 10 13 8 14 15 9 16 17 12 18 19 22 23 1.9007 1.2525 1.252 1.4736 1.3895 1.0173 1.3978 1.4356 1.0201 1.5467 1.5508 1.1099 1.5438 1.1076 1.1073 1.5441 1.1104 1.1077 1.5278 1.1068 1.1115 1.1014 1.1002 -DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 6 6 11 10 10 11 4 4 4 7 7 10 6 6 6 8 8 14 7 7 7 9 9 16 8 8 8 12 12 18 2 2 5 3 3 4 1 1 1 9 9 22 4 4 4 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 12 12 12 12 12 12 11 20 20 11 21 21 7 10 13 10 13 13 8 14 15 14 15 15 9 16 17 16 17 17 12 18 19 18 19 19 5 6 6 4 5 5 9 22 23 22 23 23 113.797 124.8902 121.1975 113.363 124.7947 121.8408 115.1459 101.9279 110.8498 111.7741 108.7671 108.0656 112.8974 109.0361 107.0081 110.448 110.0966 107.137 111.9614 110.1661 109.8957 108.9101 108.8285 106.9373 114.3297 109.8414 109.4108 109.4608 106.9494 106.5266 127.4145 126.656 105.9245 129.0049 126.016 104.9787 111.0586 104.8181 104.5537 112.8422 112.5106 110.472 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 11 11 20 20 20 6 6 20 20 11 11 21 21 10 10 21 21 4 4 4 10 10 10 13 13 13 4 4 7 7 13 13 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 7 10 13 7 10 13 3 5 3 5 2 6 2 6 3 4 3 4 8 14 15 8 14 15 8 14 15 2 5 2 5 2 5 9 16 17 9 16 17 9 16 17 12 18 19 12 18 19 12 18 19 1 22 23 1 22 23 1 22 -122.1839 -0.9867 113.8233 61.6975 -177.1053 -62.2953 -179.3383 0.8894 -3.06 177.1677 179.0127 -0.2034 -0.5479 -179.764 179.8232 -0.3955 -0.6015 179.1797 -68.6531 54.5022 170.0649 175.6657 -61.1791 54.3837 56.4297 179.585 -64.8523 -178.5482 0.6757 -55.0406 124.1833 64.6092 -116.1669 -175.5402 63.1036 -54.4749 62.092 -59.2642 -176.8427 -56.0254 -177.3816 65.0399 -178.5092 57.9961 -58.6056 -56.4318 -179.9265 63.4718 59.8104 -63.6842 179.7141 -63.5895 53.7695 179.5994 60.1098 177.4688 -56.7013 175.1393 -67.5017 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.54009999999994 AuxInfo=1/0/N:8,9,7,12,6,10,11,1,4,5,2,3/CRV:6.3,7.3,11.1,12.1/rA:23ClO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s2s5s6;s3s4s5;s1s9;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.202910 0.000000 8.450610 4.625041 0.000000 6.195142 3.563383 2.356872 0.000000 7.851825 2.326029 2.357700 2.291191 0.000000 5.509447 2.489808 3.572195 1.493575 2.377636 0.000000 4.590792 3.132119 4.534635 2.541375 3.450868 1.531401 0.000000 3.207342 4.521304 5.382236 3.195034 4.748626 2.538851 1.532545 0.000000 2.716639 5.496312 6.594704 4.583027 5.935647 3.896831 2.528461 1.534254 0.000000 6.839432 1.201616 3.529137 2.385140 1.420365 1.551764 2.536876 3.902273 5.055482 0.000000 7.543389 3.523906 1.205140 1.418748 1.440816 2.403940 3.467389 4.436146 5.702123 2.375924 0.000000 1.795958 6.882368 7.617444 5.576122 7.224296 5.073574 3.888739 2.535000 1.520947 6.387100 6.812855 0.000000 5.212900 2.857956 4.291105 2.132725 3.132076 1.123605 2.198771 2.723783 4.162227 2.194083 3.168649 5.149298 0.000000 5.230039 3.495860 4.276793 2.742878 3.420838 2.183822 1.108421 2.182284 2.772602 2.844032 3.362557 4.176936 3.119132 0.000000 4.700698 2.810259 5.355885 3.463373 3.851625 2.162085 1.113838 2.177157 2.750122 2.670526 4.228364 4.184754 2.605449 1.767287 0.000000 3.574396 5.108979 4.966780 2.901845 4.839305 2.798815 2.182491 1.106862 2.176741 4.276044 4.197109 2.748042 3.030530 2.553573 3.101597 0.000000 2.772782 4.648600 5.902575 3.571680 5.132256 2.762487 2.179253 1.111132 2.174174 4.142911 4.898476 2.790842 2.475784 3.102572 2.545647 1.767004 0.000000 2.868769 5.326702 7.193959 5.153616 6.187393 4.185646 2.776357 2.177612 1.111236 5.130744 6.202577 2.167128 4.378630 3.124366 2.530864 3.095729 2.519834 0.000000 3.695681 5.693306 6.432476 4.708209 5.915144 4.194052 2.747534 2.182774 1.110275 5.206399 5.646441 2.155699 4.713141 2.526640 3.045672 2.566890 3.098800 1.769614 0.000000 5.828518 4.468709 2.707120 1.014560 3.217947 2.176401 2.752264 2.969541 4.280513 3.314357 2.122633 5.083743 2.712717 2.843773 3.820854 2.349876 3.454717 5.036494 4.358142 0.000000 8.831911 2.691071 2.700975 3.258803 1.016416 3.364737 4.373755 5.729860 6.858868 2.167554 2.167616 8.187224 4.059138 4.255114 4.656472 5.839979 6.117704 7.054751 6.778880 4.154854 0.000000 2.370592 7.278649 7.334536 5.410581 7.285482 5.203145 4.194778 2.769399 2.197341 6.619740 6.661696 1.105841 5.300673 4.403322 4.737767 2.520042 3.093451 3.107746 2.593881 4.748778 8.267118 0.000000 2.369256 7.661800 8.488294 6.539783 8.077538 6.013722 4.707538 3.504365 2.187160 7.237223 7.708796 1.106652 6.159568 4.848321 4.880790 3.753780 3.825777 2.548125 2.469903 6.041534 9.008135 1.794636 0.000000 1.7079630 0.2841386 0.2605652 -10.04770 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1.16842 1.19069 1.22264 1.25088 1.34670 1.40688 1.45190 1.61982 1.67609 5.89691 5.90512 5.92282 8.67208 22.34494 22.41451 22.49539 22.54321 22.59005 22.63337 22.65824 31.42326 31.47271 41.52041 41.53319 217.55278 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 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 -100.69522 -18.77166 -18.75789 -14.05127 -14.03922 -10.04770 -10.03229 -9.97369 -9.96072 -9.92476 -9.92249 -9.91830 -9.17570 -7.00111 -6.98764 -6.98740 -1.01531 -1.00088 -0.90555 -0.83381 -0.80510 -0.74898 -0.69990 -0.64644 -0.59983 -0.58595 -0.55844 -0.54616 -0.48459 -0.46852 -0.45576 -0.44272 -0.42992 -0.41931 -0.40636 -0.39286 -0.38609 -0.37616 -0.37115 -0.36573 -0.33733 -0.33077 -0.32610 -0.31013 -0.26133 -0.26010 -0.25798 -0.25613 -0.23708 -0.22673 -0.05717 -0.00320 -0.00185 0.03585 0.06264 0.07203 0.07670 0.08047 0.10058 0.10759 0.11398 0.12676 0.13703 0.14533 0.15396 0.16344 0.18189 0.19024 0.19392 0.19768 0.21125 0.21514 0.22326 0.24568 0.25526 0.26550 0.26855 0.28590 0.29629 0.31059 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1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 14 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|14 H 1S|2S|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 0.74381 1.22407 0.97359 1.01237 1.07988 0.92254 1.80090 1.79989 1.78788 0.22767 0.22778 0.22850 0.89736 0.88475 0.73482 0.93721 0.90553 0.63600 1.13244 0.85922 0.97533 0.82570 1.28802 1.08175 1.04388 0.42076 0.18576 0.35493 1.13244 0.85925 0.97430 0.81823 1.19008 1.15190 1.07600 0.34246 0.27978 0.36356 1.15922 0.83115 0.82654 0.73459 0.95399 0.95710 1.18357 0.15138 0.12982 0.45068 1.15920 0.83110 0.83172 0.71415 1.00057 0.96860 1.14192 0.21625 0.09866 0.46598 1.17435 0.81407 0.73236 0.61076 0.89821 0.76122 0.93852 0.06409 -0.02129 0.21142 1.17427 0.81420 0.72442 0.62464 0.85834 0.92856 0.88554 0.03939 0.21559 0.12835 1.17427 0.81423 0.72351 0.61284 0.85988 0.90241 0.90527 0.03120 0.15392 0.15759 1.17428 0.81424 0.72413 0.60179 0.85638 0.91379 0.89620 0.01364 0.18636 0.18434 1.17452 0.81399 0.79329 0.22675 0.87000 0.88355 0.74362 0.12051 0.06994 0.14377 1.17447 0.81445 0.79414 0.12330 0.86238 0.86054 0.78763 0.14864 0.11623 0.14921 1.17436 0.81413 0.72801 0.78328 0.91754 0.92558 0.78558 0.17800 0.20901 0.12182 0.50373 0.23473 0.51084 0.27076 0.50645 0.25552 0.51644 0.30361 0.50884 0.25980 0.50832 0.25502 0.51073 0.27673 0.49422 0.19166 0.48402 0.16705 0.50972 0.23338 0.51032 0.21607 -2.3902 -0.7247 1.8359 3.0998 -88.5830 -90.8697 -77.2231 9.0946 -7.9542 0.9162 -3.0244 -5.3111 8.3355 9.0946 -7.9542 0.9162 169.3812 -23.5353 17.8680 -5.1757 20.6484 45.8131 40.2917 1.3774 5.7595 6.6582 -4417.7215 -693.9433 -263.8523 231.4755 -255.3120 43.9835 28.4417 -80.6222 7.1173 -915.5062 -746.2146 -148.3477 16.0058 -32.7120 12.0337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.54009999999994 AuxInfo=1/0/N:8,9,7,12,6,10,11,1,4,5,2,3/CRV:6.3,7.3,11.1,12.1/rA:23ClO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s2s5s6;s3s4s5;s1s9;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.388472 0.000000 8.525109 4.721338 0.000000 6.226231 3.572286 2.384881 0.000000 7.956444 2.376961 2.396210 2.241085 0.000000 5.622275 2.508600 3.615509 1.473608 2.355491 0.000000 4.713219 3.109490 4.705171 2.549651 3.511350 1.546682 0.000000 3.318273 4.557985 5.466577 3.180141 4.776485 2.575596 1.543818 0.000000 2.834403 5.509620 6.788741 4.612205 6.021796 3.945216 2.559454 1.544143 0.000000 7.002064 1.252502 3.563982 2.349728 1.397780 1.550821 2.564527 3.948925 5.119079 0.000000 7.600354 3.576351 1.251958 1.389453 1.435554 2.398838 3.566053 4.469321 5.817647 2.367710 0.000000 1.900690 6.938361 7.786585 5.629313 7.312833 5.155546 3.942216 2.581201 1.527842 6.476404 6.919850 0.000000 5.325281 2.863187 4.264303 2.137170 3.059813 1.109852 2.174517 2.783196 4.196340 2.168943 3.107817 5.248069 0.000000 5.380371 3.373919 4.540938 2.770445 3.482584 2.176344 1.107589 2.192001 2.833363 2.807643 3.522045 4.251036 3.087265 0.000000 4.828895 2.790933 5.534497 3.452107 3.939692 2.149486 1.107310 2.187301 2.779698 2.720546 4.330099 4.226957 2.498436 1.782035 0.000000 3.681921 5.140601 5.016650 2.908151 4.837313 2.857551 2.190476 1.110360 2.174534 4.305759 4.208681 2.800477 3.174746 2.531849 3.107388 0.000000 2.851851 4.753655 5.873013 3.501322 5.129756 2.784543 2.185023 1.107711 2.171511 4.210753 4.848419 2.824145 2.532004 3.105833 2.558894 1.782290 0.000000 3.007406 5.334634 7.385599 5.160694 6.279653 4.211586 2.791034 2.183963 1.106845 5.196188 6.312062 2.164767 4.358566 3.171776 2.552596 3.093798 2.530132 0.000000 3.802669 5.677349 6.722330 4.774963 6.039381 4.255846 2.791022 2.181888 1.111510 5.269023 5.832040 2.135394 4.755941 2.609465 3.097304 2.527259 3.090959 1.777776 0.000000 5.891362 4.540126 2.706788 1.017349 3.213036 2.218465 2.984594 3.117893 4.546164 3.342675 2.104755 5.322432 2.640556 3.226446 3.996288 2.533309 3.392615 5.258968 4.747707 0.000000 8.951428 2.745394 2.713840 3.212614 1.020108 3.348167 4.429829 5.757765 6.944862 2.149822 2.155592 8.274198 4.000293 4.296803 4.754779 5.826715 6.128926 7.156350 6.895659 4.143228 0.000000 2.428283 7.362103 7.513215 5.508319 7.387120 5.325805 4.272056 2.835142 2.203163 6.729412 6.788182 1.101419 5.473344 4.487839 4.797120 2.603557 3.146254 3.104469 2.555520 5.026421 8.359214 0.000000 2.423616 7.675100 8.729883 6.614471 8.186848 6.085545 4.754325 3.543428 2.198121 7.313958 7.861646 1.100168 6.221739 4.940857 4.901841 3.815161 3.834707 2.515885 2.489088 6.348309 9.116436 1.808620 0.000000 1.6299611 0.2758832 0.2535070 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= 145 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4354 LenP2D= 14703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.92D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -992.331240734015 -992.163184004489 0.168056729526 -992.539740822227 -0.376556817738 -992.617623619984 -0.077882797758 -992.632821077723 -0.015197457739 -992.635787956710 -0.002966878987 -992.635988269116 -0.000200312406 -992.636013281537 -0.000025012421 -992.636016049068 -0.000002767530 -992.636013170815 0.000002878253 -992.636013134226 0.000000036589 -992.636013248589 -0.000000114363 -992.636013307799 -0.000000059210 -992.636013328304 -0.000000020505 -992.636013328653 -0.000000000349 -992.636013328647 0.000000000006 -992.636013328667 -0.000000000020 -992.636013329 17 9.893049824342e+02 -3.870133891616e+03 1.121622017916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.40359005e-01 -2.85113530e-01 7.22294990e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015221051 0.011266778 -0.031491394 -0.002296875 0.077132468 -0.000572755 0.039339452 -0.055970123 0.017268438 0.008199484 0.022760504 0.011099884 -0.022407176 -0.006961949 -0.007568737 0.008178381 -0.004664915 -0.010886127 -0.004176608 0.007752668 0.001901636 0.000004396 0.002883072 -0.002401020 0.001831131 0.000694723 0.004318596 0.012470013 -0.075843350 0.000063637 -0.037459804 0.048295119 -0.020041737 0.000541963 -0.012380132 0.029910116 0.001248726 0.002404917 0.010480095 0.002248810 -0.001737602 -0.000918869 0.000637076 -0.003118638 -0.002822701 -0.000604577 -0.002957294 0.001761335 0.000730747 0.000484737 0.002687611 -0.000544116 -0.002465979 -0.000934896 0.000006735 -0.002192208 -0.000699457 0.000999807 -0.007816402 -0.001694798 0.002587257 0.000313428 0.001562615 0.001418912 0.002244997 0.000975505 0.002267317 -0.000124819 -0.001996978 0.077132468 0.019143438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.651300710089 -992.651409375684 -0.000108665595 -992.651401114247 0.000008261438 -992.651410869907 -0.000009755660 -992.651356478904 0.000054391003 -992.651356485498 -0.000000006594 -992.651356587678 -0.000000102180 -992.651356637353 -0.000000049675 -992.651356650866 -0.000000013513 -992.651356651576 -0.000000000710 -992.651356651585 -0.000000000010 -992.651356651592 -0.000000000006 -992.651356652 12 9.888787685987e+02 -3.851009402187e+03 1.112361229653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.690554 -18.769425 -18.757978 -14.060770 -14.048105 -10.052312 -10.034573 -9.978752 -9.967160 -9.925887 -9.924235 -9.919761 -9.169240 -6.994835 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1.041777 1.046991 1.080784 1.104045 1.136444 1.155760 1.197668 1.238823 1.255952 1.326719 1.435266 1.456039 1.627307 1.674368 5.898450 5.910229 5.926694 8.650965 22.335329 22.404082 22.485135 22.540624 22.585299 22.627068 22.651380 31.413968 31.474426 41.520758 41.531458 217.523208 137.017157 29.117238 29.117705 22.043702 22.045491 15.959701 15.956748 15.957813 15.958371 15.957717 15.957187 15.957936 21.398272 20.479947 20.497174 20.497605 2.238413 2.633524 2.277897 2.073640 2.028601 1.783163 1.947912 1.804110 1.618022 1.753504 1.596447 1.339092 1.394404 1.642225 1.262397 1.054945 1.282639 1.319756 1.266527 2.249352 1.883490 2.017380 1.450888 1.657996 1.432933 1.525105 1.328925 1.151729 2.157372 2.318103 2.300240 2.343250 1.957012 2.428629 2.210704 2.384195 2.342818 1.444801 1.355900 1.227217 1.186225 1.349587 1.490500 1.237367 1.340363 1.470157 1.353229 1.501893 1.412053 1.291504 1.317401 1.452151 1.747323 2.205198 1.469623 1.636115 1.509255 1.703977 1.193328 1.726100 1.336973 1.450480 1.645160 1.601800 1.687208 1.894821 1.721675 1.916180 2.457127 1.538751 2.080281 2.104474 2.252892 2.005640 2.689783 1.541497 2.330140 3.157936 3.252990 2.158517 2.060016 1.941955 2.889440 2.931795 2.280309 2.399466 2.910749 2.871435 2.819274 2.458032 2.779555 2.586404 2.661419 2.832356 2.967414 2.982730 2.684008 3.013225 2.984301 2.985257 3.279024 2.941375 3.048268 3.029002 2.817555 2.599775 2.637925 2.766994 2.660127 2.758303 2.649701 2.785609 2.815463 3.410167 2.866115 3.785685 5.111424 5.156903 16.521591 16.546711 16.542025 34.757022 57.398850 57.409615 57.408773 57.405509 57.397292 57.385389 57.373819 80.073421 80.077573 105.846707 105.843414 561.702137 9.888787685987D+02 PT845.200S Fri Jan 5 03:44:40 2018 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 Cl O O N N C C C C C C C H H H H H H H H H H H -0.024541 -0.167782 -0.187999 -0.378020 -0.428148 -0.183720 -0.393310 -0.335112 -0.365158 0.160049 0.169024 -0.637303 0.261542 0.218400 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0.86210 0.88891 0.89072 0.91146 0.94288 0.96932 0.97546 0.99786 1.04178 1.04699 1.08078 1.10404 1.13644 1.15576 1.19767 1.23882 1.25595 1.32672 1.43527 1.45604 1.62731 1.67437 5.89845 5.91023 5.92669 8.65096 22.33533 22.40408 22.48513 22.54062 22.58530 22.62707 22.65138 31.41397 31.47443 41.52076 41.53146 217.52321 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 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 -100.69055 -18.76943 -18.75798 -14.06077 -14.04810 -10.05231 -10.03457 -9.97875 -9.96716 -9.92589 -9.92423 -9.91976 -9.16924 -6.99484 -6.98153 -6.98125 -0.99773 -0.97253 -0.90958 -0.84166 -0.78234 -0.74507 -0.70303 -0.65211 -0.60879 -0.59445 -0.56414 -0.54473 -0.49070 -0.47249 -0.45882 -0.44351 -0.42648 -0.42017 -0.40275 -0.38855 -0.38016 -0.37275 -0.36234 -0.35943 -0.33622 -0.32775 -0.32331 -0.31059 -0.25936 -0.25883 -0.25612 -0.24976 -0.23903 -0.22660 -0.06734 -0.03538 -0.00335 0.03286 0.06224 0.07049 0.07741 0.08255 0.10025 0.10815 0.11355 0.12210 0.13600 0.14224 0.14942 0.15774 0.17596 0.18748 0.19072 0.19998 0.20711 0.21270 0.21896 0.24142 0.25193 0.26070 0.27006 0.28462 0.29283 0.30604 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0.00032 -0.00097 -0.00382 0.00778 0.00393 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 14 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|14 H 1S|2S|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 0.74383 1.22405 0.97387 1.01256 1.07954 0.93057 1.80075 1.80164 1.78508 0.22802 0.22803 0.22919 0.89141 0.90241 0.69320 0.96135 0.96773 0.62976 1.13254 0.85914 0.97828 0.85077 1.29526 1.03931 1.03837 0.44076 0.20786 0.36845 1.13253 0.85918 0.97722 0.84194 1.18583 1.11947 1.07471 0.35764 0.29435 0.38863 1.15910 0.83126 0.81866 0.71143 0.97062 0.96894 1.18970 0.16161 0.13791 0.45051 1.15918 0.83110 0.83250 0.70907 1.00801 0.97068 1.14097 0.20025 0.08602 0.46182 1.17434 0.81408 0.73469 0.59014 0.90246 0.75742 0.94363 0.05592 -0.02046 0.20810 1.17429 0.81420 0.72564 0.62762 0.84859 0.92578 0.88901 0.04121 0.17649 0.13567 1.17428 0.81425 0.72340 0.61968 0.85359 0.89853 0.90875 0.03953 0.15483 0.15842 1.17429 0.81425 0.72564 0.60332 0.85155 0.91424 0.89676 0.01268 0.17884 0.18136 1.17455 0.81406 0.79212 0.24140 0.86642 0.87277 0.73900 0.12371 0.06084 0.15378 1.17450 0.81447 0.79418 0.11620 0.85775 0.85207 0.78485 0.14884 0.11190 0.15858 1.17448 0.81409 0.73224 0.78842 0.91731 0.94115 0.71623 0.16992 0.22283 0.11467 0.50912 0.22490 0.51100 0.27621 0.50817 0.25896 0.51396 0.30014 0.51021 0.26687 0.51023 0.25359 0.50894 0.27792 0.48787 0.17907 0.48199 0.16490 0.51076 0.23224 0.51148 0.21658 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 Cl O O N N C C C C C C C H H H H H H H H H H H -0.082963 -0.210736 -0.231489 -0.399733 -0.399597 -0.160317 -0.358493 -0.345267 -0.352947 0.161359 0.186660 -0.591343 0.265982 0.212791 0.232865 0.185899 0.222918 0.236176 0.213144 0.333052 0.353104 0.256994 0.271940 0.00000 -8.95342288e-01 -3.05964176e-01 6.07479450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2757 -0.7777 1.5441 2.8579 -90.5372 -91.9946 -76.3692 7.8044 -9.6617 0.4940 -4.2369 -5.6943 9.9311 7.8044 -9.6617 0.4940 167.2183 -16.0176 20.7792 -9.4854 31.9549 60.3066 42.7854 1.7825 4.0188 4.6292 -4583.5123 -718.7763 -278.7458 186.4260 -298.4183 15.1375 -7.1414 -97.9373 -17.8667 -958.0724 -770.0831 -151.3675 -10.7182 -41.2665 -0.9334 0 -992.6513567 8.529E-9 1.907E-4 -3.1500192,-4.2335455,7.3835647,5.8024054,-7.1832265,0.3672928 C01 [X(C7H11Cl1N2O2)] -0.8953423 -0.3059642 0.6074795 @ 0.000070390 -0.000046310 0.000166980 0.000010005 0.000628947 0.000127058 0.000354916 -0.000518978 -0.000034312 -0.000156415 -0.000024105 -0.000110231 -0.000039862 -0.000139339 -0.000081217 0.000043105 0.000008428 0.000018815 -0.000087583 0.000071093 0.000073765 -0.000054232 -0.000052843 -0.000035160 0.000128278 0.000074998 0.000101593 0.000176048 -0.000725154 -0.000206944 -0.000243819 0.000804820 0.000281903 -0.000211249 0.000018363 -0.000286782 0.000011277 0.000032339 0.000024420 0.000014792 -0.000033265 -0.000021509 0.000003997 -0.000025860 -0.000023689 0.000005003 0.000007831 -0.000020084 0.000012533 -0.000000993 0.000007222 -0.000026906 -0.000037658 -0.000027667 -0.000034231 -0.000021723 -0.000002375 -0.000036528 -0.000093254 -0.000019316 -0.000019038 0.000055557 0.000014612 0.000045503 0.000014695 0.000026240 0.000034017 0.000002409 0.000026678 179.54009999999994 AuxInfo=1/0/N:8,9,7,12,6,10,11,1,4,5,2,3/CRV:6.3,7.3,11.1,12.1/rA:23ClO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s2s5s6;s3s4s5;s1s9;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000229807 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.54009999999994 0 1 AuxInfo=1/0/N:8,9,7,12,6,10,11,1,4,5,2,3/CRV:6.3,7.3,11.1,12.1/rA:23ClO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s2s5s6;s3s4s5;s1s9;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12086.inp" -scrdir="/scratch/" chk=000229807-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000813 0.000194 0.048275 0.017375 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.105715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.1181255070 150 344 150 50 50 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 23 23 23 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 0 179.54009999999994 AuxInfo=1/0/N:8,9,7,12,6,10,11,1,4,5,2,3/CRV:6.3,7.3,11.1,12.1/rA:23ClO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s2s5s6;s3s4s5;s1s9;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.388470 0.000000 8.525108 4.721338 0.000000 6.226230 3.572286 2.384880 0.000000 7.956443 2.376961 2.396210 2.241085 0.000000 5.622275 2.508599 3.615508 1.473608 2.355491 0.000000 4.713218 3.109490 4.705170 2.549651 3.511349 1.546681 0.000000 3.318272 4.557985 5.466576 3.180141 4.776485 2.575597 1.543818 0.000000 2.834402 5.509619 6.788740 4.612204 6.021795 3.945216 2.559454 1.544142 0.000000 7.002063 1.252501 3.563982 2.349729 1.397780 1.550821 2.564527 3.948925 5.119078 0.000000 7.600353 3.576350 1.251957 1.389452 1.435554 2.398838 3.566052 4.469321 5.817646 2.367710 0.000000 1.900690 6.938360 7.786585 5.629313 7.312833 5.155547 3.942217 2.581201 1.527843 6.476404 6.919850 0.000000 5.325281 2.863187 4.264302 2.137170 3.059813 1.109852 2.174516 2.783196 4.196340 2.168943 3.107816 5.248069 0.000000 5.380370 3.373919 4.540937 2.770445 3.482584 2.176343 1.107589 2.192002 2.833362 2.807643 3.522045 4.251036 3.087265 0.000000 4.828894 2.790933 5.534497 3.452108 3.939692 2.149486 1.107311 2.187301 2.779698 2.720546 4.330099 4.226958 2.498437 1.782035 0.000000 3.681921 5.140601 5.016649 2.908151 4.837313 2.857552 2.190476 1.110360 2.174534 4.305759 4.208680 2.800478 3.174746 2.531849 3.107388 0.000000 2.851851 4.753655 5.873013 3.501322 5.129756 2.784544 2.185022 1.107711 2.171510 4.210753 4.848419 2.824145 2.532004 3.105833 2.558895 1.782290 0.000000 3.007405 5.334633 7.385599 5.160694 6.279652 4.211586 2.791034 2.183963 1.106845 5.196188 6.312061 2.164767 4.358565 3.171776 2.552596 3.093798 2.530132 0.000000 3.802669 5.677348 6.722329 4.774963 6.039380 4.255846 2.791022 2.181888 1.111510 5.269023 5.832039 2.135394 4.755941 2.609465 3.097304 2.527259 3.090959 1.777776 0.000000 5.891361 4.540126 2.706787 1.017348 3.213035 2.218465 2.984594 3.117894 4.546164 3.342675 2.104754 5.322432 2.640555 3.226446 3.996288 2.533309 3.392615 5.258968 4.747707 0.000000 8.951427 2.745394 2.713839 3.212614 1.020108 3.348166 4.429829 5.757765 6.944861 2.149822 2.155592 8.274198 4.000293 4.296803 4.754779 5.826715 6.128926 7.156349 6.895658 4.143227 0.000000 2.428283 7.362103 7.513215 5.508320 7.387120 5.325806 4.272056 2.835142 2.203163 6.729412 6.788182 1.101419 5.473344 4.487839 4.797121 2.603558 3.146254 3.104470 2.555521 5.026421 8.359215 0.000000 2.423616 7.675099 8.729883 6.614471 8.186847 6.085545 4.754325 3.543428 2.198121 7.313958 7.861646 1.100168 6.221739 4.940857 4.901841 3.815161 3.834707 2.515885 2.489089 6.348309 9.116435 1.808621 0.000000 C7H11ClN2O2 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 0 179.54009999999994 AuxInfo=1/0/N:8,9,7,12,6,10,11,1,4,5,2,3/CRV:6.3,7.3,11.1,12.1/rA:23ClO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s2s5s6;s3s4s5;s1s9;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6299615 0.2758833 0.2535071 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= 4851 NPrTT= 24155 LenC2= 4354 LenP2D= 14703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.92D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -992.339131194494 -992.073330410137 0.265800784357 -992.528121143036 -0.454790732900 -992.633656503980 -0.105535360943 -992.646980678669 -0.013324174689 -992.650989318591 -0.004008639921 -992.651313679420 -0.000324360829 -992.651357782435 -0.000044103015 -992.651362330127 -0.000004547692 -992.651354779455 0.000007550672 -992.651354301361 0.000000478093 -992.651355003541 -0.000000702180 -992.651355001328 0.000000002213 -992.651355048713 -0.000000047385 -992.651355049912 -0.000000001200 -992.651355049962 -0.000000000050 -992.651355050004 -0.000000000043 -992.651355049994 0.000000000010 -992.651355050 18 9.888788120401e+02 -3.851009459369e+03 1.112361166772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.94D-15 1.39D-09 XBig12= 1.45D+02 7.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.94D-15 1.39D-09 XBig12= 5.60D+01 2.37D+00. 69 vectors produced by pass 2 Test12= 6.94D-15 1.39D-09 XBig12= 1.81D-01 8.29D-02. 69 vectors produced by pass 3 Test12= 6.94D-15 1.39D-09 XBig12= 1.47D-04 1.51D-03. 43 vectors produced by pass 4 Test12= 6.94D-15 1.39D-09 XBig12= 3.32D-08 2.51D-05. 6 vectors produced by pass 5 Test12= 6.94D-15 1.39D-09 XBig12= 2.53D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 6.94D-15 1.39D-09 XBig12= 5.13D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.229 -7.391 100.735 7.415 -2.493 78.405 176.965 -27.763 200.313 23.954 -10.204 135.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT734.500S Fri Jan 5 03:47:50 2018 -100.69056 -18.76943 -18.75798 -14.06076 -14.04812 -10.05232 -10.03457 -9.97875 -9.96716 -9.92589 -9.92423 -9.91976 -9.16924 -6.99484 -6.98153 -6.98125 -0.99774 -0.97253 -0.90958 -0.84166 -0.78234 -0.74507 -0.70303 -0.65211 -0.60879 -0.59445 -0.56414 -0.54473 -0.49071 -0.47249 -0.45882 -0.44351 -0.42648 -0.42017 -0.40275 -0.38855 -0.38016 -0.37275 -0.36234 -0.35943 -0.33623 -0.32775 -0.32331 -0.31060 -0.25936 -0.25883 -0.25612 -0.24977 -0.23904 -0.22660 -0.06734 -0.03538 -0.00335 0.03286 0.06224 0.07048 0.07741 0.08255 0.10024 0.10814 0.11355 0.12209 0.13599 0.14224 0.14942 0.15774 0.17596 0.18746 0.19072 0.19998 0.20712 0.21269 0.21895 0.24142 0.25187 0.26070 0.27007 0.28462 0.29282 0.30604 0.31320 0.32704 0.34011 0.34876 0.35324 0.37096 0.37863 0.39479 0.40955 0.42624 0.44785 0.45332 0.46412 0.48160 0.49128 0.53000 0.56097 0.57943 0.58848 0.62744 0.65269 0.66042 0.70095 0.70625 0.74412 0.76010 0.77224 0.77386 0.77979 0.79773 0.82465 0.84502 0.86211 0.88889 0.89070 0.91147 0.94287 0.96932 0.97545 0.99786 1.04177 1.04699 1.08079 1.10405 1.13644 1.15574 1.19764 1.23882 1.25594 1.32673 1.43527 1.45605 1.62728 1.67435 5.89842 5.91028 5.92666 8.65096 22.33533 22.40408 22.48514 22.54063 22.58530 22.62707 22.65139 31.41397 31.47442 41.52075 41.53145 217.52321 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 Cl O O N N C C C C C C C H H H H H H H H H H H -0.082986 -0.210713 -0.231450 -0.399739 -0.399579 -0.160251 -0.358537 -0.345248 -0.352810 0.161287 0.186604 -0.591427 0.265991 0.212789 0.232870 0.185897 0.222916 0.236156 0.213130 0.333055 0.353097 0.257006 0.271943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N N C C C C C C C -0.082986 -0.210713 -0.231450 -0.066684 -0.046482 0.105741 0.087122 0.063565 0.096476 0.161287 0.186604 -0.062478 0.00000 -8.62613674e-01 -2.59874248e-01 6.72878464e-01 1.23229447e+02 -7.39124451e+00 1.00734750e+02 7.41472075e+00 -2.49313946e+00 7.84051737e+01 -7.2991 -3.5205 -0.0032 -0.0025 -0.0015 4.8441 25.2096 42.7458 63.8472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7611 42.5555 63.7993 93.9871 125.7838 146.9161 161.2029 204.7237 258.9891 289.3700 380.8272 421.1603 448.9612 476.2886 559.5477 597.4133 603.4023 633.4238 662.7689 692.5535 725.8262 749.8687 808.9732 868.9315 880.7839 955.4420 969.7499 1006.9542 1054.4787 1057.7796 1098.2347 1106.9786 1143.4753 1174.0619 1180.1997 1221.4879 1252.8362 1277.0256 1284.6773 1302.5687 1308.0722 1315.2344 1339.1046 1343.5383 1365.5725 1373.8164 1446.4727 1452.0542 1458.5300 1477.0771 1686.0755 1727.6160 2960.5350 2963.8541 2974.1404 2988.6794 3018.4418 3038.2613 3052.2233 3060.3812 3132.7875 3591.5575 3615.9575 7.5091 5.1897 6.1269 4.4711 2.0270 4.5600 7.0575 2.6271 3.7880 3.6696 8.5023 3.5811 1.9149 1.4404 3.4501 4.2249 10.9336 2.1031 1.8311 4.1296 6.1215 1.2460 1.9247 2.2825 1.7890 2.9730 3.0884 2.0527 3.0342 1.5530 2.0587 2.5151 1.3697 1.8075 1.7022 1.7763 1.3043 1.5910 1.1919 1.2379 1.4534 1.6386 1.5968 1.8128 1.6683 1.7243 1.0811 1.1004 1.0754 1.0969 8.4675 9.6434 1.0612 1.0650 1.0811 1.0623 1.0931 1.0930 1.0670 1.1004 1.1110 1.0803 1.0800 0.0027 0.0055 0.0147 0.0233 0.0189 0.0580 0.1081 0.0649 0.1497 0.1810 0.7265 0.3742 0.2274 0.1925 0.6364 0.8884 2.3455 0.4972 0.4739 1.1670 1.9001 0.4128 0.7421 1.0154 0.8177 1.5990 1.7112 1.2263 1.9878 1.0238 1.4629 1.8159 1.0552 1.4680 1.3969 1.5615 1.2062 1.5286 1.1590 1.2375 1.4652 1.6700 1.6871 1.9280 1.8329 1.9174 1.3327 1.3670 1.3478 1.4100 14.1826 16.9580 5.4802 5.5122 5.6342 5.5905 5.8676 5.9447 5.8565 6.0723 6.4241 8.2104 8.3203 2.8363 2.4278 1.1903 0.0982 0.3325 4.2526 0.3842 4.0157 0.3493 10.6731 12.1456 6.5551 46.3067 61.9622 13.6775 22.9977 12.5732 73.6584 68.4572 3.0676 67.2962 25.1416 1.2670 15.1404 6.9423 19.6175 2.2317 7.4169 0.7467 8.8595 19.5243 8.2777 7.6820 62.7336 23.1503 70.1255 9.3940 37.7442 7.3793 18.3565 36.8145 56.6505 68.4628 43.3685 4.4506 2.9607 5.6872 7.2432 4.0032 14.9658 584.3372 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