Gaussian 09 GINC-KIMIK2029 CBGUSER 000243666 EM64L-G09RevD.01 20-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 187.55879999999996 0 1 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,7,8,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:24ClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s1s4;;s2s3s7;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18905.inp" -scrdir="/scratch/" chk=000243666.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 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 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 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 6 5 8 8 5 6 14 15 16 17 18 19 8 9 10 11 20 12 21 13 22 13 23 24 1.7998 1.4603 1.38 1.2115 1.5252 1.5178 1.1114 1.1152 1.1075 1.1044 1.1081 1.1052 1.4814 1.4048 1.4029 1.3961 1.0936 1.3968 1.0933 1.3996 1.0893 1.3993 1.0892 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 6 14 2 2 2 4 4 16 1 1 1 4 4 18 8 8 9 2 2 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 6 14 15 14 15 15 4 16 17 16 17 17 4 18 19 18 19 19 9 10 10 3 7 7 11 20 20 12 21 21 13 22 22 13 23 23 12 24 24 117.8854 112.4774 109.3076 109.28 110.6803 109.6882 105.1401 110.6244 100.8315 108.5828 113.1822 111.9993 111.0022 109.3701 107.1261 107.11 111.7967 112.1763 109.0297 118.0694 121.5868 120.3437 121.1892 110.5629 128.2477 119.6659 119.5794 120.7546 119.6464 119.6807 120.6728 120.0103 119.9219 120.0678 120.0489 119.8999 120.0512 120.2847 119.8466 119.8687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 9 9 10 10 8 8 10 10 8 8 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 16 17 3 7 2 16 17 2 16 17 2 16 17 1 18 19 1 18 19 1 18 19 2 3 2 3 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24 -74.8737 165.1097 48.4108 1.0914 -179.048 -64.7958 47.5129 173.9195 171.8428 -75.8486 50.558 57.2769 169.5855 -64.0079 -71.1829 47.2919 170.1268 51.4088 169.8835 -67.2815 166.9759 -74.5493 48.2856 -179.1228 0.7253 1.0122 -179.1397 -179.9677 -0.0281 -0.101 179.8387 179.9614 0.0315 0.0995 -179.8304 0.044 179.9899 -179.8949 0.051 -0.0411 -179.9837 179.8881 -0.0545 0.0139 179.9757 -179.932 0.0299 -0.0154 -179.9772 179.9271 -0.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4942 LenP2D= 16571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.76D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00518 0.00872 0.01001 0.01727 0.02040 0.02056 0.02082 0.02089 0.02096 0.02106 0.02108 0.02116 0.02120 0.03484 0.04573 0.04839 0.05342 0.05696 0.05843 0.06060 0.08607 0.11545 0.12269 0.13710 0.15695 0.15973 0.16000 0.16000 0.16001 0.16005 0.16044 0.19566 0.21993 0.22001 0.22172 0.22640 0.23129 0.23660 0.24672 0.25138 0.25901 0.28847 0.30002 0.31213 0.32165 0.32468 0.32851 0.32948 0.33137 0.33296 0.34407 0.34482 0.34610 0.34805 0.34900 0.35049 0.39659 0.41511 0.41768 0.45191 0.45723 0.45841 0.47469 0.50104 0.84899 RFO step: Lambda=-8.38607584D-07. 1 2 3 0.00158264 0.00000301 0.00000000 0.00000086 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.59155 2.82010 2.65055 2.37655 2.90018 2.88714 2.09107 2.09393 2.08108 2.08500 2.07814 2.07796 2.81678 2.68269 2.68271 2.66362 2.06926 2.66584 2.06633 2.67525 2.06967 2.67466 2.06977 2.07069 2.02679 1.99221 1.89269 1.90124 1.91571 1.89133 1.86663 1.93682 1.81425 1.89932 1.94489 1.92810 1.93725 1.93262 1.83342 1.82830 1.96276 1.96117 1.93663 2.05909 2.13009 2.09400 2.13982 1.95614 2.18722 2.09416 2.07044 2.11858 2.09075 2.08140 2.11103 2.09467 2.09339 2.09513 2.09725 2.09174 2.09420 2.09554 2.09394 2.09371 -1.45890 2.73168 0.66624 0.00721 -3.13042 -1.04177 0.97110 3.13320 3.10008 -1.17024 0.99186 1.07447 3.08734 -1.03375 -1.15074 0.89447 3.09467 0.97800 3.02321 -1.05977 3.01073 -1.22724 0.97296 -3.13105 0.01464 0.01060 -3.12690 3.14076 -0.00182 -0.00089 3.13971 -3.14117 0.00493 0.00049 -3.13661 0.00034 3.14129 -3.14023 0.00071 0.00046 -3.14003 3.13748 -0.00301 0.00061 3.14105 -3.14034 0.00010 -0.00101 -3.14146 3.13947 -0.00097 0.00010 0.00000 -0.00014 -0.00044 0.00008 -0.00013 0.00003 -0.00002 -0.00006 0.00007 0.00004 0.00001 0.00019 0.00004 0.00005 0.00008 0.00003 0.00007 0.00002 0.00009 0.00003 0.00012 0.00002 0.00003 -0.00001 -0.00006 0.00004 0.00001 0.00001 0.00004 -0.00003 0.00013 -0.00008 0.00001 0.00000 -0.00007 0.00001 -0.00011 -0.00001 0.00006 0.00006 0.00002 -0.00003 -0.00006 0.00005 0.00001 0.00020 -0.00017 -0.00003 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00007 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00002 0.00004 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00003 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00005 -0.00002 -0.00004 -0.00003 0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00007 -0.00007 0.00000 0.00005 0.00002 -0.00001 0.00002 0.00008 -0.00006 0.00007 -0.00009 0.00004 -0.00004 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00024 -0.00014 -0.00009 -0.00019 -0.00022 0.00006 -0.00002 -0.00011 0.00008 0.00001 -0.00009 0.00003 -0.00005 -0.00014 0.00007 0.00003 0.00006 0.00003 -0.00001 0.00003 0.00006 0.00002 0.00006 -0.00006 -0.00009 -0.00006 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00072 -0.00013 -0.00045 -0.00064 0.00024 -0.00049 0.00007 0.00002 -0.00018 0.00022 0.00003 0.00002 0.00060 0.00009 0.00015 0.00021 0.00008 0.00019 0.00002 0.00020 0.00007 0.00025 0.00006 0.00008 -0.00009 0.00002 0.00030 -0.00019 -0.00001 0.00033 -0.00050 0.00035 -0.00046 0.00028 0.00024 -0.00037 -0.00003 -0.00045 -0.00044 0.00024 0.00029 0.00023 0.00007 -0.00019 0.00024 -0.00004 0.00067 -0.00065 -0.00001 0.00008 0.00019 -0.00027 0.00005 -0.00002 -0.00003 -0.00005 0.00001 0.00005 -0.00003 -0.00003 0.00007 0.00000 -0.00006 0.00007 -0.00169 -0.00188 -0.00174 -0.00075 -0.00165 -0.00104 -0.00125 -0.00137 -0.00127 -0.00147 -0.00160 -0.00074 -0.00094 -0.00107 0.00004 -0.00063 -0.00011 0.00044 -0.00023 0.00029 0.00002 -0.00064 -0.00013 0.00193 0.00101 0.00223 0.00131 0.00038 0.00015 0.00008 -0.00014 -0.00033 -0.00046 -0.00002 -0.00015 -0.00009 -0.00008 0.00014 0.00015 -0.00003 -0.00004 0.00010 0.00010 0.00004 0.00007 0.00003 0.00006 0.00002 0.00000 0.00003 0.00000 0.00059 -0.00009 -0.00042 -0.00062 0.00023 -0.00049 0.00008 0.00000 -0.00017 0.00021 0.00006 0.00003 0.00055 0.00007 0.00011 0.00017 0.00007 0.00015 0.00003 0.00017 0.00006 0.00022 0.00005 0.00007 -0.00002 -0.00004 0.00030 -0.00014 0.00000 0.00032 -0.00047 0.00043 -0.00052 0.00035 0.00015 -0.00033 -0.00007 -0.00049 -0.00046 0.00026 0.00030 0.00024 0.00008 -0.00018 0.00021 -0.00002 0.00068 -0.00065 -0.00002 0.00007 0.00019 -0.00026 0.00003 -0.00001 -0.00002 -0.00006 0.00000 0.00005 -0.00003 -0.00004 0.00007 0.00000 -0.00006 0.00006 -0.00193 -0.00203 -0.00183 -0.00094 -0.00187 -0.00098 -0.00126 -0.00148 -0.00118 -0.00146 -0.00169 -0.00071 -0.00099 -0.00121 0.00010 -0.00060 -0.00005 0.00047 -0.00023 0.00031 0.00009 -0.00062 -0.00007 0.00187 0.00092 0.00217 0.00121 0.00038 0.00015 0.00009 -0.00014 -0.00032 -0.00046 -0.00001 -0.00015 -0.00010 -0.00008 0.00013 0.00015 -0.00004 -0.00004 0.00010 0.00010 0.00004 0.00007 0.00002 0.00005 0.00003 0.00001 0.00002 0.00000 3.59215 2.82001 2.65013 2.37593 2.90041 2.88665 2.09115 2.09393 2.08091 2.08521 2.07820 2.07799 2.81733 2.68276 2.68282 2.66380 2.06933 2.66599 2.06636 2.67542 2.06973 2.67488 2.06982 2.07077 2.02677 1.99216 1.89299 1.90110 1.91572 1.89165 1.86615 1.93725 1.81374 1.89966 1.94504 1.92778 1.93718 1.93212 1.83297 1.82856 1.96306 1.96141 1.93671 2.05890 2.13030 2.09398 2.14050 1.95549 2.18720 2.09423 2.07063 2.11832 2.09079 2.08139 2.11100 2.09461 2.09339 2.09519 2.09722 2.09170 2.09427 2.09554 2.09387 2.09377 -1.46083 2.72966 0.66440 0.00627 -3.13228 -1.04275 0.96984 3.13171 3.09889 -1.17170 0.99017 1.07376 3.08635 -1.03496 -1.15063 0.89387 3.09462 0.97847 3.02298 -1.05946 3.01082 -1.22786 0.97289 -3.12918 0.01555 0.01277 -3.12568 3.14114 -0.00167 -0.00081 3.13958 -3.14149 0.00447 0.00047 -3.13676 0.00024 3.14121 -3.14010 0.00086 0.00042 -3.14006 3.13758 -0.00291 0.00065 3.14112 -3.14031 0.00015 -0.00099 -3.14145 3.13950 -0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000065 0.007027 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.265561e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 6 5 8 8 5 6 14 15 16 17 18 19 8 9 10 11 20 12 21 13 22 13 23 24 1.9006 1.4923 1.4026 1.2576 1.5347 1.5278 1.1065 1.1081 1.1013 1.1033 1.0997 1.0996 1.4906 1.4196 1.4196 1.4095 1.095 1.4107 1.0935 1.4157 1.0952 1.4154 1.0953 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 5 5 6 6 14 2 2 2 4 4 16 1 1 1 4 4 18 8 8 9 2 2 3 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 6 14 15 14 15 15 4 16 17 16 17 17 4 18 19 18 19 19 9 10 10 3 7 7 11 20 20 12 21 21 13 22 22 13 23 23 12 24 24 116.1266 114.145 108.4431 108.9331 109.7623 108.3653 106.9498 110.9718 103.949 108.8229 111.4338 110.4722 110.9962 110.7308 105.0474 104.7538 112.4578 112.3668 110.9607 117.977 122.0454 119.9776 122.6027 112.0785 125.3184 119.9867 118.6274 121.3859 119.7914 119.2552 120.953 120.0155 119.9423 120.0422 120.1635 119.8479 119.9886 120.0654 119.9738 119.9608 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 9 9 10 10 8 8 10 10 8 8 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 16 17 3 7 2 16 17 2 16 17 2 16 17 1 18 19 1 18 19 1 18 19 2 3 2 3 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 -83.5889 156.5138 38.1726 0.4133 -179.3596 -59.6888 55.6402 179.5191 177.6214 -67.0496 56.8293 61.5627 176.8917 -59.2294 -65.9324 51.2495 177.3117 56.0355 173.2174 -60.7204 172.5023 -70.3158 55.7464 -179.3957 0.8387 0.6076 -179.1579 179.9522 -0.1044 -0.0511 179.8924 -179.9755 0.2823 0.0279 -179.7143 0.0197 179.9827 -179.9222 0.0408 0.0266 -179.9102 179.7643 -0.1725 0.0349 179.969 -179.9281 0.006 -0.0581 -179.9922 179.8786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 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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 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 24 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 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 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 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|24 H 1S|2S 0.74381 1.22407 0.97354 1.01252 1.07874 0.92277 1.79274 1.80042 1.79554 0.22825 0.22776 0.22803 0.79506 0.89082 0.83044 0.74982 0.92991 0.80627 1.13231 0.85935 0.94358 0.88999 1.00305 1.22019 1.22564 0.18054 0.40563 0.42022 1.13243 0.85923 0.97049 0.83945 1.28882 1.06625 1.06075 0.41543 0.25080 0.34063 1.17426 0.81426 0.72650 0.59866 0.92830 0.86451 0.88566 0.21694 0.06009 0.13076 1.17441 0.81414 0.75025 0.60561 0.69590 0.95717 0.93543 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-61.5597 -50.2083 8.0286 -30.3541 -18.9477 -18.2480 14.3127 -4381.8349 -779.7661 -302.8572 -376.8111 -92.5266 -208.7578 50.9387 -66.1728 55.7747 -864.4391 -739.2874 -168.4625 -6.9585 -19.7335 -44.0708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,7,8,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:24ClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s1s4;;s2s3s7;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.984307 0.000000 5.774240 2.334479 0.000000 2.828789 2.494359 3.280149 0.000000 3.330154 1.492333 2.751725 1.534710 0.000000 1.900569 3.029997 4.345371 1.527808 2.570556 0.000000 6.133414 2.400170 2.443535 4.500014 3.777417 4.894949 0.000000 5.227996 1.402613 1.257617 3.210629 2.457204 3.938183 1.490574 0.000000 7.441129 3.704397 2.892606 5.555907 4.947511 6.046305 1.419617 2.494488 0.000000 6.017952 2.772734 3.714343 5.037043 4.264339 5.078384 1.419628 2.546111 2.458581 0.000000 8.460189 4.850022 4.301220 6.817070 6.203399 7.131311 2.449953 3.795899 1.409529 2.833445 0.000000 7.243767 4.183414 4.890256 6.402635 5.675008 6.333890 2.448562 3.829498 2.829859 1.410703 2.452565 0.000000 8.375477 5.042159 5.126801 7.180183 6.508798 7.256284 2.827226 4.317152 2.446895 2.449463 1.415679 1.415367 0.000000 2.967298 3.437691 4.012683 1.106546 2.157381 2.168383 5.514177 4.144052 6.526683 6.090313 7.830470 7.471996 8.243647 0.000000 3.804335 2.747040 2.749076 1.108061 2.164872 2.151460 4.233270 2.960473 5.067386 5.005337 6.359275 6.310368 6.894109 1.779651 0.000000 2.883844 2.057225 3.760470 2.191653 1.101262 2.818791 4.431793 3.292376 5.711281 4.629391 6.874714 6.008590 7.001752 2.558295 3.093497 0.000000 4.290899 2.122944 2.450288 2.181088 1.103333 3.517656 4.016468 2.586438 4.991589 4.748363 6.323673 6.134109 6.809139 2.477693 2.501487 1.816824 0.000000 2.430382 2.677850 4.204886 2.197085 2.801149 1.099706 4.210861 3.542569 5.391399 4.209173 6.346875 5.381641 6.343755 3.100180 2.587487 3.074433 3.826396 0.000000 2.426057 4.018036 5.001884 2.195890 3.530708 1.099611 5.668023 4.744137 6.697232 5.909620 7.761272 7.094948 7.937177 2.543014 2.490958 3.848010 4.360131 1.812087 0.000000 7.772226 4.044167 2.550785 5.563578 5.050664 6.259259 2.168846 2.667262 1.095004 3.441123 2.189395 3.924606 3.448686 6.436393 4.924757 5.937303 4.901165 5.758057 6.835061 0.000000 5.174667 2.406020 4.018505 4.624886 3.810471 4.507608 2.174443 2.762280 3.444092 1.093454 3.926794 2.184602 3.446336 5.645431 4.824027 3.954510 4.466907 3.639374 5.417636 4.333496 0.000000 9.463793 5.827390 4.963911 7.678226 7.116845 8.054034 3.442733 4.667808 2.174242 3.928662 1.095220 3.444897 2.180852 8.660903 7.121540 7.846370 7.145289 7.302275 8.622571 2.526501 5.022011 0.000000 7.463258 4.825515 5.852134 7.017896 6.287075 6.770415 3.441343 4.716741 3.925129 2.174329 3.444631 1.095274 2.180038 8.080623 7.044790 6.464160 6.846530 5.766983 7.537160 5.019871 2.518253 4.349256 0.000000 9.330125 6.110740 6.201379 8.245376 7.586210 8.250568 3.922988 5.412853 3.439045 3.441106 2.180565 2.180144 1.095763 9.317185 7.956375 8.044148 7.898054 7.298327 8.902950 4.356771 4.352449 2.511435 2.510048 0.000000 1.4640474 0.2928588 0.2579627 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4920 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.05D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.174600566401 -997.168118037122 0.006482529279 -997.312374076959 -0.144256039838 -997.307251324304 0.005122752655 -997.391191382691 -0.083940058387 -997.396949291646 -0.005757908955 -997.397403135585 -0.000453843940 -997.397508140187 -0.000105004602 -997.397512702736 -0.000004562549 -997.397520569543 -0.000007866807 -997.397520700559 -0.000000131016 -997.397520742517 -0.000000041958 -997.397520815429 -0.000000072912 -997.397520834465 -0.000000019036 -997.397520835297 -0.000000000832 -997.397520835342 -0.000000000045 -997.397520835341 0.000000000001 -997.397520835 17 9.941004484841e+02 -4.012460968947e+03 1.188249780691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.63271896e-01 2.53474401e-01 1.27925891e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024870664 0.017170089 -0.020034552 -0.004312777 0.018788610 -0.010854607 0.006108542 -0.059910840 0.035140121 0.000899868 -0.012390144 0.009208713 0.004184137 -0.002210954 -0.009012833 -0.020142284 -0.003199518 0.021582698 0.004713751 -0.007046295 0.003297122 -0.010712620 0.044340109 -0.025463727 0.000007995 -0.008514755 0.005627160 0.007853441 0.007482522 -0.006751970 -0.007356962 -0.005174706 0.005270148 -0.000116827 0.008100077 -0.005372676 -0.011100563 0.005071363 -0.000511724 -0.001404407 0.003493056 -0.000909157 0.001486448 0.002747303 -0.004866227 0.005968155 -0.005577910 0.003832669 0.002656119 -0.000401636 0.000976204 0.002922317 -0.003173978 0.001223295 -0.000738795 -0.001292769 -0.002599274 0.001492367 -0.000911133 0.000231357 0.000016103 -0.000820918 0.000424655 -0.003276703 -0.001598393 0.001901946 -0.000574694 0.003442670 -0.002154512 -0.003443275 0.001588149 -0.000184830 0.059910840 0.012660692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.408232253023 -997.408347851376 -0.000115598353 -997.408345679943 0.000002171433 -997.408348744445 -0.000003064502 -997.408355932872 -0.000007188427 -997.408355724484 0.000000208388 -997.408356071079 -0.000000346594 -997.408356174794 -0.000000103715 -997.408356218003 -0.000000043210 -997.408356218543 -0.000000000540 -997.408356218586 -0.000000000043 -997.408356218585 0.000000000001 -997.408356219 12 9.934414384363e+02 -3.985125068284e+03 1.175025699840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -100.684514 -18.810024 -18.763838 -10.033705 -9.960954 -9.959099 -9.933942 -9.924784 -9.922340 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0.763275 0.789417 0.823119 0.834226 0.861697 0.890682 0.898288 0.919680 0.943396 0.948522 0.963323 0.963651 1.033396 1.047714 1.088274 1.101876 1.111016 1.118984 1.156021 1.174790 1.203763 1.252876 1.269662 1.279123 1.327621 1.476250 1.680275 1.758475 5.905902 5.913455 5.932301 8.650139 22.260845 22.446107 22.471955 22.540774 22.560638 22.577212 22.624715 22.651803 22.667077 22.759582 41.513152 41.555459 217.521073 137.017162 29.115728 29.117066 15.956342 15.958914 15.958517 15.953727 15.956237 15.954530 15.954654 15.955878 15.955880 15.957077 21.398236 20.479973 20.497069 20.497588 2.475934 2.804644 1.512215 2.135981 1.900943 1.862852 1.635078 1.845903 1.682793 1.503116 1.573362 1.429445 1.416758 1.255950 1.184579 1.430637 1.507856 1.337394 1.749066 1.647434 1.219072 1.560378 1.501890 1.270385 1.245838 1.503329 1.539015 1.444675 2.012039 2.297696 2.304602 2.297456 1.314448 1.191358 2.442018 1.794513 1.391465 2.395856 1.903418 2.126079 1.424322 1.278993 1.524323 1.243068 1.244612 1.131370 1.229065 1.402033 1.641595 1.416549 1.176256 1.475490 1.410863 1.526551 1.463122 1.305930 1.412141 1.766451 1.272625 1.432492 1.269161 1.436746 1.316319 1.461904 1.832066 1.484444 1.475287 1.421636 1.700176 1.389636 1.534085 1.794245 1.590141 1.777901 1.661974 1.810138 1.759811 2.120878 2.253731 1.996156 2.189143 2.266444 2.251849 1.599791 1.870425 1.591110 2.398668 2.516133 2.175994 2.204085 3.167899 3.180479 1.954343 2.393569 3.000176 2.903317 3.120505 2.877782 2.550601 2.800220 2.750159 2.722654 2.907585 2.963694 2.914401 2.887102 3.002307 2.977216 3.026002 2.961013 3.049697 2.953198 2.865738 2.742599 2.634885 2.667468 2.671443 2.698005 2.819921 2.864271 2.794752 2.834581 2.862243 2.916685 5.047834 5.369319 16.521926 16.544172 16.545155 34.752436 57.410209 57.410384 57.408350 57.405732 57.396151 57.401620 57.377344 57.390833 57.396389 57.380793 105.848738 105.839915 561.693173 9.934414384363D+02 PT854.600S 2018-01-20T13:47:35.000+01:00 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 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.030505 -0.280498 -0.224282 -0.399953 -0.284506 -0.610462 0.213674 0.197287 -0.356817 -0.338227 -0.221120 -0.221279 -0.224067 0.241532 0.262695 0.233243 0.237200 0.275474 0.274828 0.268254 0.276557 0.237805 0.236739 0.236431 0.00000 -9.95910 -9.93394 -9.92478 -9.92234 -9.92165 -9.92111 -9.92100 -9.92077 -9.16322 -6.98877 -6.97556 -6.97523 -1.01013 -0.93290 -0.79342 -0.77445 -0.71932 -0.69809 -0.68958 -0.63761 -0.58721 -0.56250 -0.54914 -0.50615 -0.48209 -0.44854 -0.44182 -0.43463 -0.41467 -0.40139 -0.39672 -0.39576 -0.38752 -0.37193 -0.36039 -0.34970 -0.32928 -0.32756 -0.32103 -0.31582 -0.29985 -0.26331 -0.25309 -0.25019 -0.24216 -0.24100 -0.23419 -0.09233 -0.05114 -0.02833 -0.00282 0.04360 0.09312 0.09601 0.09714 0.10124 0.10761 0.12121 0.12931 0.14500 0.14680 0.15231 0.15641 0.16354 0.17678 0.18807 0.19917 0.20450 0.21682 0.22836 0.24110 0.25500 0.26219 0.26790 0.27883 0.28201 0.29097 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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 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 -100.68451 -18.81002 -18.76384 -10.03371 -9.96095 -9.95910 -9.93394 -9.92478 -9.92234 -9.92165 -9.92111 -9.92100 -9.92077 -9.16322 -6.98877 -6.97556 -6.97523 -1.01013 -0.93290 -0.79342 -0.77445 -0.71932 -0.69809 -0.68958 -0.63761 -0.58721 -0.56250 -0.54914 -0.50615 -0.48209 -0.44854 -0.44182 -0.43463 -0.41467 -0.40139 -0.39672 -0.39576 -0.38752 -0.37193 -0.36039 -0.34970 -0.32928 -0.32756 -0.32103 -0.31582 -0.29985 -0.26331 -0.25309 -0.25019 -0.24216 -0.24100 -0.23419 -0.09233 -0.05114 -0.02833 -0.00282 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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 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 24 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 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 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 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|24 H 1S|2S 0.74382 1.22405 0.97382 1.01267 1.07882 0.93112 1.79483 1.79939 1.79328 0.22852 0.22815 0.22857 0.81625 0.87402 0.79720 0.83091 0.93811 0.79259 1.13239 0.85929 0.94796 0.90712 0.98802 1.20216 1.22554 0.19024 0.40370 0.43084 1.13253 0.85916 0.97407 0.86072 1.29301 1.04132 1.04217 0.44008 0.25636 0.35801 1.17427 0.81427 0.72901 0.59568 0.92560 0.85991 0.88923 0.19046 0.06228 0.14342 1.17443 0.81415 0.74921 0.61711 0.69757 0.94394 0.93613 0.04854 0.16373 0.13895 1.17448 0.81414 0.73540 0.76390 0.86551 0.88300 0.82864 0.19677 0.12348 0.17189 1.17434 0.81391 0.75393 0.46656 0.88622 0.88993 0.83553 -0.06618 -0.08720 0.11190 1.17462 0.81385 0.80554 0.23963 0.87223 0.82504 0.74969 0.06429 0.10859 0.14723 1.17441 0.81402 0.75597 0.55908 0.90722 0.90462 0.79029 0.03813 0.19414 0.20472 1.17441 0.81401 0.75549 0.56505 0.94099 0.87222 0.78943 0.11763 0.10686 0.20151 1.17441 0.81416 0.75623 0.52101 0.92636 0.87797 0.80192 0.09468 0.05261 0.19851 1.17441 0.81415 0.75602 0.51988 0.90530 0.89707 0.80338 -0.03767 0.17683 0.20726 1.17445 0.81415 0.76011 0.52574 0.93180 0.87597 0.78412 0.12682 0.06505 0.16272 0.50757 0.25302 0.50622 0.24059 0.51164 0.24709 0.51022 0.24704 0.50897 0.21233 0.51169 0.21777 0.51046 0.21931 0.51176 0.21487 0.51514 0.25025 0.51517 0.25149 0.51525 0.25093 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 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.086145 -0.287273 -0.257419 -0.384143 -0.283743 -0.557218 0.221062 0.199294 -0.342610 -0.337583 -0.217856 -0.216632 -0.220936 0.239408 0.253186 0.241267 0.242742 0.278696 0.270539 0.270224 0.273375 0.234606 0.233340 0.233819 0.00000 -7.20808824e-01 2.24291358e-01 2.84557578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8321 0.5701 0.7233 2.0506 -78.2370 -87.2064 -81.8464 -9.2356 3.0453 0.7747 4.1929 -4.7765 0.5835 -9.2356 3.0453 0.7747 -211.3673 -60.3427 -13.0817 -63.2206 -55.9823 18.0084 -26.1418 -20.1942 -14.4296 16.5113 -4417.4266 -858.5212 -288.6086 -414.4199 -32.2228 -237.9707 63.0363 -37.0065 69.6552 -892.5168 -747.7256 -179.0839 7.6089 -6.0551 -48.3626 0 -997.4083562 7.684E-9 1.233E-4 3.1173237,-3.5511741,0.4338505,-6.8664215,2.2640948,0.5759727 C01 [X(C10H11Cl1O2)] -0.7208088 0.2242914 0.2845576 @ 0.000040738 0.000018139 -0.000103014 -0.000179318 0.000061091 -0.000026781 -0.000166768 0.000382456 -0.000173476 0.000104715 0.000132741 0.000022015 -0.000116538 0.000128999 0.000021430 -0.000071195 -0.000208376 0.000114587 -0.000082693 0.000179306 -0.000010821 0.000478726 -0.000614943 0.000103617 0.000104669 -0.000017385 0.000016961 0.000016653 -0.000004162 -0.000028651 -0.000071444 -0.000055314 0.000035432 0.000021943 0.000060228 -0.000039648 -0.000059075 0.000019851 0.000002815 0.000013029 -0.000036100 0.000043216 0.000037270 -0.000018829 -0.000017617 -0.000064858 -0.000009128 0.000025726 0.000067890 -0.000076075 -0.000007671 -0.000003563 0.000057106 -0.000030823 -0.000017612 0.000005126 0.000025273 -0.000030349 -0.000029177 0.000014748 0.000017066 0.000016457 0.000002611 -0.000017358 -0.000020195 0.000012762 0.000008404 0.000021763 -0.000009807 -0.000030332 0.000006422 0.000007116 187.55879999999996 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,7,8,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:24ClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s1s4;;s2s3s7;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000243666 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,7,8,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:24ClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s1s4;;s2s3s7;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19405.inp" -scrdir="/scratch/" chk=000243666-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 000243666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 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 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| 0.000611 0.000126 0.058971 0.023115 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.070965e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.2495595314 160 368 160 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 24 24 24 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 0 187.55879999999996 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,7,8,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:24ClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s1s4;;s2s3s7;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.984306 0.000000 5.774240 2.334481 0.000000 2.828790 2.494359 3.280149 0.000000 3.330154 1.492333 2.751725 1.534710 0.000000 1.900568 3.029997 4.345371 1.527809 2.570555 0.000000 6.133414 2.400171 2.443535 4.500014 3.777417 4.894948 0.000000 5.227996 1.402613 1.257617 3.210628 2.457204 3.938183 1.490574 0.000000 7.441129 3.704398 2.892607 5.555907 4.947511 6.046305 1.419617 2.494488 0.000000 6.017952 2.772734 3.714343 5.037043 4.264340 5.078383 1.419629 2.546112 2.458581 0.000000 8.460189 4.850022 4.301219 6.817069 6.203399 7.131310 2.449953 3.795899 1.409528 2.833445 0.000000 7.243767 4.183414 4.890256 6.402635 5.675009 6.333890 2.448563 3.829499 2.829860 1.410703 2.452566 0.000000 8.375476 5.042159 5.126801 7.180182 6.508798 7.256284 2.827226 4.317153 2.446895 2.449462 1.415680 1.415366 0.000000 2.967297 3.437691 4.012683 1.106546 2.157381 2.168383 5.514177 4.144051 6.526684 6.090313 7.830470 7.471996 8.243647 0.000000 3.804335 2.747040 2.749076 1.108060 2.164871 2.151460 4.233270 2.960473 5.067387 5.005337 6.359275 6.310368 6.894109 1.779650 0.000000 2.883844 2.057224 3.760470 2.191653 1.101262 2.818790 4.431792 3.292376 5.711282 4.629391 6.874714 6.008590 7.001751 2.558295 3.093496 0.000000 4.290899 2.122944 2.450287 2.181088 1.103333 3.517656 4.016467 2.586437 4.991589 4.748363 6.323672 6.134109 6.809138 2.477693 2.501487 1.816824 0.000000 2.430381 2.677850 4.204886 2.197086 2.801149 1.099705 4.210861 3.542569 5.391399 4.209173 6.346874 5.381641 6.343754 3.100180 2.587487 3.074433 3.826396 0.000000 2.426056 4.018036 5.001885 2.195890 3.530708 1.099612 5.668023 4.744137 6.697232 5.909620 7.761272 7.094948 7.937177 2.543014 2.490958 3.848010 4.360132 1.812087 0.000000 7.772225 4.044167 2.550784 5.563577 5.050664 6.259258 2.168845 2.667262 1.095004 3.441123 2.189394 3.924606 3.448686 6.436392 4.924757 5.937302 4.901164 5.758056 6.835060 0.000000 5.174667 2.406020 4.018505 4.624887 3.810472 4.507608 2.174443 2.762280 3.444092 1.093453 3.926794 2.184602 3.446335 5.645431 4.824027 3.954510 4.466907 3.639374 5.417637 4.333495 0.000000 9.463793 5.827390 4.963911 7.678225 7.116845 8.054034 3.442733 4.667808 2.174241 3.928662 1.095220 3.444897 2.180852 8.660902 7.121541 7.846370 7.145289 7.302275 8.622571 2.526501 5.022011 0.000000 7.463258 4.825515 5.852134 7.017896 6.287075 6.770414 3.441344 4.716741 3.925129 2.174329 3.444632 1.095274 2.180038 8.080622 7.044789 6.464160 6.846530 5.766982 7.537159 5.019871 2.518252 4.349256 0.000000 9.330125 6.110740 6.201379 8.245375 7.586210 8.250568 3.922988 5.412853 3.439044 3.441105 2.180565 2.180144 1.095763 9.317184 7.956375 8.044147 7.898053 7.298327 8.902950 4.356770 4.352448 2.511435 2.510048 0.000000 C10H11ClO2 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 0 187.55879999999996 AuxInfo=1/0/N:13,11,12,4,9,10,6,5,7,8,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,12.1/rA:24ClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;s1s4;;s2s3s7;s7;s7;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4640471 0.2928588 0.2579627 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= 5460 NPrTT= 27333 LenC2= 4920 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.05D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.188069797197 -997.136351675858 0.051718121339 -997.299392288499 -0.163040612641 -997.323792382684 -0.024400094185 -997.403336102407 -0.079543719723 -997.407723966097 -0.004387863689 -997.408253450742 -0.000529484646 -997.408382291340 -0.000128840598 -997.408389668994 -0.000007377654 -997.408347124696 0.000042544298 -997.408347115375 0.000000009321 -997.408347288545 -0.000000173170 -997.408347326404 -0.000000037859 -997.408347362729 -0.000000036326 -997.408347363975 -0.000000001246 -997.408347364049 -0.000000000074 -997.408347364072 -0.000000000023 -997.408347364053 0.000000000019 -997.408347364 18 9.934414048413e+02 -3.985125107774e+03 1.175025796038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 2.69D+02 9.96D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 1.12D+02 2.77D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 4.78D-01 8.35D-02. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 1.93D-04 1.41D-03. 49 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 3.07D-08 1.54D-05. 6 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 3.55D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 1.05D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.907 -7.154 124.069 18.235 11.008 72.924 267.570 -7.514 264.286 46.633 38.469 119.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT913.400S 2018-01-20T13:51:39.000+01:00 -100.68452 -18.81002 -18.76384 -10.03370 -9.96096 -9.95910 -9.93394 -9.92478 -9.92234 -9.92165 -9.92111 -9.92100 -9.92077 -9.16322 -6.98877 -6.97556 -6.97523 -1.01013 -0.93290 -0.79342 -0.77445 -0.71932 -0.69809 -0.68958 -0.63761 -0.58721 -0.56250 -0.54914 -0.50615 -0.48209 -0.44854 -0.44182 -0.43463 -0.41467 -0.40138 -0.39672 -0.39576 -0.38752 -0.37193 -0.36039 -0.34970 -0.32928 -0.32756 -0.32103 -0.31582 -0.29985 -0.26331 -0.25309 -0.25018 -0.24215 -0.24099 -0.23419 -0.09233 -0.05114 -0.02833 -0.00282 0.04360 0.09312 0.09601 0.09714 0.10125 0.10762 0.12121 0.12931 0.14500 0.14680 0.15231 0.15640 0.16354 0.17678 0.18807 0.19918 0.20451 0.21682 0.22836 0.24111 0.25500 0.26223 0.26790 0.27883 0.28202 0.29098 0.29816 0.31386 0.32108 0.32791 0.34186 0.34725 0.34941 0.36068 0.36627 0.37726 0.38597 0.39257 0.40045 0.40530 0.41320 0.42387 0.43969 0.45885 0.47241 0.48316 0.49627 0.52198 0.53954 0.58185 0.60081 0.60980 0.61561 0.65112 0.68194 0.69511 0.69931 0.72536 0.73316 0.76327 0.78941 0.82310 0.83423 0.86169 0.89068 0.89828 0.91971 0.94340 0.94856 0.96332 0.96366 1.03344 1.04771 1.08827 1.10187 1.11104 1.11902 1.15603 1.17480 1.20376 1.25291 1.26967 1.27913 1.32763 1.47625 1.68028 1.75847 5.90593 5.91345 5.93228 8.65013 22.26085 22.44610 22.47196 22.54078 22.56064 22.57721 22.62471 22.65180 22.66708 22.75959 41.51315 41.55546 217.52107 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 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.086155 -0.287268 -0.257431 -0.384163 -0.283760 -0.557176 0.221106 0.199310 -0.342646 -0.337582 -0.217888 -0.216652 -0.220927 0.239409 0.253186 0.241279 0.242734 0.278697 0.270530 0.270241 0.273363 0.234624 0.233358 0.233809 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.086155 -0.287268 -0.257431 0.108432 0.200253 -0.007949 0.221106 0.199310 -0.072405 -0.064219 0.016736 0.016706 0.012882 0.00000 6.91490097e-01 -2.00358034e-01 3.63957586e-01 1.64906615e+02 -7.15373327e+00 1.24069308e+02 1.82346265e+01 1.10082865e+01 7.29244204e+01 -3.8975 0.0013 0.0019 0.0023 2.4060 11.3813 26.7048 33.1396 56.1335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6805 32.8051 56.0401 78.8607 111.8333 160.2787 177.2140 225.1258 318.1262 325.1402 389.2013 402.8700 437.4422 454.6740 503.0945 603.9833 613.9237 659.2601 681.1582 701.5974 747.7479 795.4638 799.3133 865.4735 867.8436 900.0257 955.6733 990.2188 996.2294 996.8141 1009.2368 1020.7504 1037.5010 1051.8083 1086.3831 1106.3179 1145.6503 1174.4021 1181.5711 1211.1980 1246.0586 1275.2300 1298.2589 1314.7551 1362.2787 1367.2294 1390.3912 1438.2780 1441.2250 1447.6370 1451.8595 1477.8239 1584.0734 1611.1864 1619.9018 2994.7854 3036.2406 3054.3108 3066.9804 3118.1283 3131.2272 3143.7527 3147.8373 3156.0750 3167.6314 3178.9684 6.6739 5.3216 4.3245 6.0256 6.3261 4.5613 3.8824 3.6646 3.9942 4.5022 2.2775 2.8247 3.5799 5.6966 3.0787 4.5384 6.4330 6.1395 5.0407 1.5978 3.0734 2.1927 2.3578 1.2496 2.7573 2.7059 1.4191 5.8999 1.9309 1.4245 1.3294 2.6784 1.6163 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