Gaussian 09 GINC-KIMIK2079 CBGUSER 000271999 EM64L-G09RevD.01 15-Mar-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 163.5374 0 1 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:18ClOOCC3C3CC3C3C3C3HHHHHHH/rB:;;s2s3;s2;s3s5;s1s4;s5;s6;s8;s9s10;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11614.inp" -scrdir="/scratch/" chk=000271999.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 000271999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 7 4 5 4 6 7 12 6 8 9 13 14 10 15 11 16 11 17 18 1.7758 1.4687 1.3906 1.4695 1.39 1.5214 1.1053 1.4259 1.3767 1.3769 1.1119 1.112 1.4152 1.0858 1.4151 1.0858 1.3923 1.09 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 2 3 3 7 2 2 6 3 3 5 1 1 1 4 4 13 5 5 10 6 6 11 8 8 11 9 9 10 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 3 7 12 7 12 12 6 8 8 5 9 9 4 13 14 13 14 14 10 15 15 11 16 16 11 17 17 10 18 18 106.605 106.5857 107.2221 108.3557 107.5229 108.3542 107.4166 117.5417 109.7247 128.0821 122.1925 109.7656 128.1021 122.1315 109.8068 108.6535 108.6635 110.9441 110.9308 107.7677 115.8377 122.3767 121.7853 115.8606 122.3615 121.7776 121.9848 118.3076 119.7075 121.9928 118.3029 119.7043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 6 6 6 4 4 2 2 2 3 3 3 12 12 12 2 2 8 8 2 2 6 6 3 3 5 5 5 5 15 15 6 6 16 16 8 8 17 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 5 5 4 4 4 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 7 12 6 8 2 7 12 5 9 1 13 14 1 13 14 1 13 14 3 9 3 9 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 3.0348 -113.7212 118.2797 -1.9127 178.387 -3.0347 113.7222 -118.3504 1.912 -178.4182 -122.0202 117.8571 -1.8934 121.9559 1.8331 -117.9174 0.0395 -120.0832 120.1662 -0.0003 -179.6935 179.721 0.0278 179.6106 -0.2033 -0.0561 -179.8699 -179.6159 0.1848 0.0172 179.8179 0.0423 -179.9127 179.8573 -0.0977 -0.0308 179.9113 -179.8328 0.1093 0.001 -179.9403 179.9554 0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3323 LenP2D= 11741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00308 0.01838 0.01962 0.02019 0.02027 0.02057 0.02065 0.02176 0.02204 0.02286 0.04473 0.04908 0.05895 0.07700 0.09638 0.12826 0.13660 0.15325 0.16000 0.16001 0.16036 0.16075 0.19122 0.21088 0.21936 0.22017 0.22449 0.24272 0.24779 0.26930 0.30506 0.32343 0.32474 0.32864 0.34212 0.34809 0.34822 0.35300 0.35306 0.39074 0.39966 0.40897 0.44516 0.45312 0.45962 0.48035 0.50484 RFO step: Lambda=-4.95677003D-09. 1 2 0.00114488 0.00000089 0.00000060 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.54613 2.81008 2.68274 2.83089 2.68743 2.88500 2.08401 2.66519 2.63934 2.63852 2.07806 2.07741 2.69007 2.06526 2.69056 2.06542 2.67296 2.06869 2.06864 1.84813 1.84340 1.87002 1.95090 1.89156 1.87349 1.89935 1.97508 1.92920 2.22412 2.12969 1.92515 2.22545 2.13243 1.92039 1.85822 1.87149 1.92077 1.94606 1.94421 2.03508 2.11914 2.12896 2.03430 2.12095 2.12793 2.11790 2.07689 2.08839 2.11697 2.07725 2.08897 0.12224 -1.92563 2.16913 -0.08100 3.08124 -0.11885 1.97912 -2.16063 0.07156 -3.08843 -1.27404 2.96679 0.80020 2.96337 0.92101 -1.24558 0.86748 -1.17488 2.94172 0.00568 -3.11867 3.12794 0.00358 3.11770 -0.02182 -0.00109 -3.14061 -3.12487 0.01563 -0.00366 3.13685 -0.00103 3.14104 3.13847 -0.00264 0.00152 -3.14014 -3.13899 0.00254 0.00081 -3.14072 -3.14127 0.00039 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00008 -0.00002 0.00004 -0.00001 0.00008 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00013 -0.00005 0.00008 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00219 0.00217 0.00215 -0.00144 -0.00112 -0.00213 -0.00207 -0.00211 0.00129 0.00105 0.00005 0.00005 0.00004 0.00006 0.00006 0.00006 0.00009 0.00009 0.00008 0.00009 0.00031 -0.00021 0.00002 -0.00030 -0.00030 0.00005 0.00005 0.00020 0.00022 -0.00007 -0.00005 -0.00006 -0.00005 -0.00006 -0.00005 0.00006 0.00007 0.00004 0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00003 0.00007 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00006 0.00003 0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00006 -0.00015 -0.00013 -0.00013 -0.00016 -0.00013 -0.00014 -0.00012 -0.00009 -0.00010 0.00001 0.00006 -0.00001 0.00004 -0.00004 -0.00004 -0.00002 -0.00002 0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00014 0.00000 0.00011 -0.00003 0.00008 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00014 -0.00006 0.00010 0.00002 0.00000 -0.00004 -0.00003 -0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00219 0.00217 0.00212 -0.00145 -0.00112 -0.00213 -0.00204 -0.00210 0.00128 0.00099 -0.00010 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00002 0.00000 -0.00001 0.00010 0.00037 -0.00022 0.00006 -0.00035 -0.00034 0.00002 0.00003 0.00023 0.00023 -0.00010 -0.00009 -0.00006 -0.00005 -0.00007 -0.00006 0.00006 0.00007 0.00005 0.00006 0.00002 0.00001 0.00001 0.00001 3.54614 2.80994 2.68275 2.83100 2.68739 2.88508 2.08396 2.66520 2.63933 2.63853 2.07806 2.07743 2.69007 2.06526 2.69056 2.06542 2.67297 2.06869 2.06864 1.84805 1.84326 1.86996 1.95100 1.89158 1.87349 1.89931 1.97505 1.92916 2.22412 2.12971 1.92515 2.22547 2.13241 1.92037 1.85821 1.87149 1.92078 1.94609 1.94420 2.03507 2.11913 2.12898 2.03430 2.12094 2.12794 2.11790 2.07690 2.08839 2.11698 2.07725 2.08896 0.12443 -1.92346 2.17126 -0.08245 3.08013 -0.12098 1.97708 -2.16273 0.07284 -3.08744 -1.27414 2.96671 0.80011 2.96328 0.92095 -1.24566 0.86745 -1.17488 2.94170 0.00578 -3.11830 3.12772 0.00364 3.11735 -0.02216 -0.00106 -3.14058 -3.12464 0.01587 -0.00376 3.13675 -0.00109 3.14099 3.13840 -0.00270 0.00157 -3.14008 -3.13893 0.00260 0.00083 -3.14070 -3.14125 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.004498 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.251339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 7 4 5 4 6 7 12 6 8 9 13 14 10 15 11 16 11 17 18 1.8765 1.487 1.4196 1.498 1.4221 1.5267 1.1028 1.4104 1.3967 1.3962 1.0997 1.0993 1.4235 1.0929 1.4238 1.093 1.4145 1.0947 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 4 4 2 2 2 3 3 7 2 2 6 3 3 5 1 1 1 4 4 13 5 5 10 6 6 11 8 8 11 9 9 10 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 3 7 12 7 12 12 6 8 8 5 9 9 4 13 14 13 14 14 10 15 15 11 16 16 11 17 17 10 18 18 105.8901 105.6191 107.1443 111.7782 108.3784 107.343 108.8246 113.164 110.5348 127.4325 122.022 110.3032 127.5089 122.1794 110.0302 106.4683 107.2285 110.0522 111.5008 111.3951 116.6018 121.4177 121.9804 116.5567 121.5218 121.9215 121.3467 118.9972 119.6561 121.2932 119.0176 119.6892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 6 6 6 4 4 2 2 2 3 3 3 12 12 12 2 2 8 8 2 2 6 6 3 3 5 5 5 5 15 15 6 6 16 16 8 8 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 4 4 5 5 4 4 4 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 7 12 6 8 2 7 12 5 9 1 13 14 1 13 14 1 13 14 3 9 3 9 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 7.0038 -110.3303 124.2822 -4.6408 176.5422 -6.8095 113.3955 -123.7949 4.1 -176.9539 -72.997 169.9847 45.8481 169.7886 52.7702 -71.3663 49.7028 -67.3156 168.5479 0.3256 -178.6867 179.2177 0.2054 178.631 -1.2501 -0.0623 -179.9435 -179.042 0.8958 -0.2098 179.728 -0.0591 179.9685 179.8213 -0.1511 0.0868 -179.917 -179.8507 0.1455 0.0463 -179.9499 -179.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.5374 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:18ClOOCC3C3CC3C3C3C3HHHHHHH/rB:;;s2s3;s2;s3s5;s1s4;s5;s6;s8;s9s10;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.726975 0.000000 3.726951 2.365252 0.000000 2.701738 1.468718 1.469454 0.000000 4.848585 1.390558 2.303403 2.293048 0.000000 4.848096 2.303297 1.389977 2.292900 1.425885 0.000000 1.775829 2.424731 2.425299 1.521444 3.302917 3.302749 0.000000 6.110935 2.488065 3.609714 3.643738 1.376693 2.453585 4.545366 0.000000 6.110879 3.609598 2.487926 3.643970 2.453031 1.376886 4.545774 2.891657 0.000000 7.155363 3.706426 4.126802 4.597942 2.365634 2.753942 5.505683 1.415180 2.455347 0.000000 7.155258 4.126716 3.706260 4.597949 2.753289 2.366014 5.505768 2.455331 1.415090 1.392310 0.000000 2.723326 2.087209 2.086467 1.105321 3.008783 3.008037 2.256486 4.299317 4.298625 5.272349 5.271994 0.000000 2.377627 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AuxInfo=1/0/N:10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:18ClOOCC3C3CC3C3C3C3HHHHHHH/rB:;;s2s3;s2;s3s5;s1s4;s5;s6;s8;s9s10;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.315995 0.000000 4.118065 2.401814 0.000000 2.795466 1.487030 1.498044 0.000000 4.564076 1.419646 2.324535 2.320051 0.000000 4.936310 2.325760 1.422125 2.326748 1.410358 0.000000 1.876533 2.495307 2.436875 1.526676 3.344150 3.322878 0.000000 5.666365 2.525169 3.651374 3.688033 1.396676 2.455357 4.604310 0.000000 6.273798 3.652135 2.527843 3.695736 2.456848 1.396247 4.572696 2.894543 0.000000 6.865684 3.761974 4.190357 4.664542 2.399520 2.783012 5.569597 1.423522 2.473860 0.000000 7.119660 4.190225 3.764325 4.668004 2.785061 2.398796 5.557435 2.474281 1.423784 1.414467 0.000000 2.932720 2.112237 2.127551 1.102810 3.084319 3.091760 2.207146 4.399434 4.408144 5.402831 5.406697 0.000000 2.429116 3.436943 2.616917 2.165931 4.138423 3.773924 1.099662 5.456091 4.883582 6.274253 6.039915 2.598326 0.000000 2.439647 2.672495 2.793264 2.183916 3.229159 3.293365 1.099320 4.303738 4.403745 5.193234 5.234679 3.113296 1.816523 0.000000 5.796430 2.836043 4.499845 4.225357 2.176341 3.449216 5.056836 1.092887 3.987377 2.206526 3.472162 4.855731 6.021159 4.740998 0.000000 6.807208 4.501780 2.840432 4.237848 3.450965 2.177113 5.007005 3.987471 1.092975 3.471599 2.206222 4.870244 5.086590 4.900256 5.080266 0.000000 7.775239 4.680560 5.284152 5.699521 3.394430 3.877637 6.571413 2.176155 3.459281 1.094703 2.175176 6.420502 7.316731 6.132632 2.533207 4.370972 0.000000 8.168553 5.284019 4.683450 5.704319 3.879657 3.393915 6.553062 3.459693 2.176590 2.175510 1.094676 6.425978 6.959571 6.194494 4.371651 2.532879 2.498306 0.000000 2.7469726 0.4946129 0.4395756 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3325 LenP2D= 11689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.56D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.708217425517 -918.734418445887 -0.026201020370 -918.825777796154 -0.091359350267 -918.832875555611 -0.007097759457 -918.854350254461 -0.021474698851 -918.855019399674 -0.000669145213 -918.855053660538 -0.000034260864 -918.855064238245 -0.000010577707 -918.855172542740 -0.000108304495 -918.855172944669 -0.000000401929 -918.855172906256 0.000000038413 -918.855173014608 -0.000000108352 -918.855173020927 -0.000000006320 -918.855173021196 -0.000000000269 -918.855173021217 -0.000000000021 -918.855173021242 -0.000000000025 -918.855173021 16 9.159670983488e+02 -3.483386383681e+03 9.890664302741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.56764862e-01 6.55497553e-02 -3.35188512e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.040945742 -0.004120210 0.010126172 -0.007072976 0.015519202 0.003930786 -0.004053683 -0.016534390 0.004007024 -0.000245936 -0.000196318 0.001629420 0.004746343 -0.017856560 0.000116822 0.001590722 0.018566485 -0.000119136 0.019268153 0.001843259 -0.023751437 0.004883312 0.005841895 -0.000969445 0.005740960 -0.004837702 -0.000872355 0.006917693 0.012757438 -0.001635001 0.009417656 -0.011090161 -0.001495020 -0.006248778 -0.000580113 -0.004533374 0.000010401 0.004051053 0.007282776 0.000747934 -0.003900897 0.007280991 -0.001098622 0.004546546 0.000070560 -0.000160912 -0.004671471 0.000096019 0.003149454 0.001396056 -0.000585316 0.003354022 -0.000734111 -0.000579486 0.040945742 0.009475070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.867076818910 -918.867095686066 -0.000018867156 -918.867095636706 0.000000049360 -918.867095851139 -0.000000214433 -918.867095882238 -0.000000031099 -918.867095888210 -0.000000005972 -918.867095888322 -0.000000000112 -918.867095888347 -0.000000000025 -918.867095888331 0.000000000016 -918.867095888 9 9.154123361294e+02 -3.470164152316e+03 9.828507762424e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O 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 -100.700912 -18.822005 -18.817997 -10.039089 -9.977724 -9.977244 -9.972740 -9.923660 -9.922610 -9.917704 -9.917402 -9.179474 -7.005661 -6.991501 -6.991063 -1.037942 -0.953609 -0.801350 -0.781917 -0.708576 -0.694337 -0.654881 -0.586132 -0.571240 -0.568735 -0.486345 -0.478925 -0.464896 -0.448926 -0.414451 -0.408882 -0.398194 -0.375331 -0.368321 -0.365367 -0.339427 -0.327717 -0.320543 -0.318463 -0.288963 -0.267035 -0.262380 -0.230156 -0.195027 -0.048373 -0.046604 -0.034663 0.031867 0.054860 0.056365 0.094246 0.096140 0.115002 0.125617 0.134291 0.142488 0.143701 0.159002 0.170009 0.182106 0.213334 0.223796 0.244838 0.248150 0.255116 0.261847 0.278912 0.299421 0.306029 0.326212 0.330654 0.346804 0.349378 0.355377 0.368307 0.379251 0.382207 0.394635 0.408822 0.411073 0.416268 0.456153 0.462368 0.472865 0.489987 0.573380 0.579820 0.597384 0.610622 0.618578 0.626119 0.689802 0.692296 0.712649 0.762462 0.774293 0.807528 0.841131 0.855298 0.887377 0.907541 0.915851 0.949618 0.955492 0.987516 1.024450 1.041406 1.082162 1.128644 1.134717 1.176976 1.185767 1.239984 1.278282 1.439303 1.731853 1.771693 5.892519 5.896390 5.911708 8.652146 22.248567 22.422700 22.508112 22.551102 22.554789 22.607669 22.648876 22.753283 41.530174 41.535479 217.525954 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22403 0.97408 1.01217 1.08564 0.92520 1.78898 1.79597 1.80226 0.22870 0.22813 0.22770 0.74484 0.83424 0.91331 0.70911 0.82417 0.96801 1.13242 0.85923 0.95428 0.91756 0.99606 1.09326 1.31516 0.22262 0.31019 0.45072 1.13243 0.85923 0.95360 0.92031 0.96335 1.12266 1.31377 0.19690 0.35332 0.45714 1.17468 0.81385 0.77471 0.53126 0.81282 0.65093 0.98360 0.00201 0.05634 0.18045 1.17439 0.81399 0.77379 0.30232 0.78243 0.93378 0.84580 -0.03201 0.00603 0.19853 1.17439 0.81399 0.77334 0.30387 0.83027 0.87486 0.85664 -0.04796 0.02633 0.19756 1.17444 0.81408 0.73857 0.75809 0.78140 0.89464 0.92691 0.11052 0.19882 0.16940 1.17434 0.81417 0.74887 0.53925 0.89187 0.94186 0.79665 0.03122 0.16260 0.23714 1.17434 0.81417 0.74880 0.53813 0.88551 0.94846 0.79628 0.03511 0.15830 0.23906 1.17441 0.81421 0.75413 0.51993 0.91066 0.91824 0.77474 0.08593 0.01682 0.24096 1.17441 0.81421 0.75390 0.52000 0.92078 0.90572 0.77759 0.12692 -0.02879 0.24683 0.51256 0.22287 0.50564 0.20998 0.50624 0.21168 0.51056 0.23485 0.51082 0.23694 0.51491 0.25285 0.51492 0.25306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.030376 -0.251492 -0.272704 0.019343 0.200957 0.196709 -0.566872 -0.337947 -0.338154 -0.210026 -0.211563 0.264575 0.284378 0.282089 0.254585 0.252237 0.232242 0.232019 0.00000 7.03543696e-01 -4.21086089e-01 -2.64899216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7882 -1.0703 -0.6733 2.1901 -70.4707 -68.8215 -71.4937 5.1949 -1.5009 0.6534 -0.2087 1.4404 -1.2317 5.1949 -1.5009 0.6534 143.3389 -3.7048 9.9483 42.6356 -18.1502 0.1430 18.3402 -5.6661 -0.3944 0.2767 -2646.4919 -436.6001 -148.1315 73.0432 -74.5652 41.0807 5.2038 -21.7219 -5.9698 -473.3452 -468.8132 -111.4231 7.1277 -8.1333 15.1316 0 -918.8670959 6.276E-9 1.132E-5 -0.1551607,1.07091,-0.9157494,3.8622786,-1.1159083,0.485769 C01 [X(C8H7Cl1O2)] 0.7035437 -0.4210861 -0.2648992 @ 0.000001996 0.000003472 0.000019094 0.000008333 -0.000018597 0.000016205 0.000035119 -0.000012417 0.000001184 0.000002198 0.000046173 -0.000000156 -0.000002050 -0.000005574 -0.000002573 -0.000030985 -0.000008517 -0.000002643 -0.000010073 0.000003513 0.000003141 0.000005314 0.000001826 0.000003040 0.000007954 -0.000000336 -0.000009090 -0.000001823 0.000002991 -0.000003351 -0.000004329 -0.000010670 -0.000009754 0.000000467 -0.000004614 0.000001389 -0.000004141 0.000006106 0.000002842 -0.000003493 0.000009475 0.000005306 0.000001929 -0.000002541 0.000005555 -0.000005506 -0.000002722 -0.000012688 0.000001645 -0.000004579 -0.000004271 -0.000002553 -0.000002989 -0.000013229 163.5374 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:18ClOOCC3C3CC3C3C3C3HHHHHHH/rB:;;s2s3;s2;s3s5;s1s4;s5;s6;s8;s9s10;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000271999 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:18ClOOCC3C3CC3C3C3C3HHHHHHH/rB:;;s2s3;s2;s3s5;s1s4;s5;s6;s8;s9s10;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3301.inp" -scrdir="/scratch/" chk=000271999-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 000271999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000074 0.000019 0.035118 0.011379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.864314e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.0339311638 132 304 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:18ClOOCC3C3CC3C3C3C3HHHHHHH/rB:;;s2s3;s2;s3s5;s1s4;s5;s6;s8;s9s10;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.315996 0.000000 4.118066 2.401814 0.000000 2.795466 1.487029 1.498045 0.000000 4.564077 1.419646 2.324536 2.320052 0.000000 4.936310 2.325760 1.422125 2.326748 1.410358 0.000000 1.876533 2.495306 2.436875 1.526675 3.344150 3.322878 0.000000 5.666365 2.525168 3.651374 3.688032 1.396676 2.455357 4.604310 0.000000 6.273798 3.652135 2.527843 3.695737 2.456848 1.396247 4.572696 2.894543 0.000000 6.865684 3.761973 4.190357 4.664541 2.399520 2.783012 5.569596 1.423522 2.473860 0.000000 7.119661 4.190225 3.764326 4.668005 2.785061 2.398797 5.557436 2.474280 1.423784 1.414466 0.000000 2.932720 2.112237 2.127551 1.102810 3.084319 3.091760 2.207145 4.399433 4.408144 5.402831 5.406698 0.000000 2.429118 3.436943 2.616917 2.165931 4.138424 3.773924 1.099663 5.456091 4.883582 6.274253 6.039915 2.598326 0.000000 2.439648 2.672495 2.793265 2.183916 3.229160 3.293365 1.099320 4.303738 4.403746 5.193235 5.234680 3.113296 1.816522 0.000000 5.796430 2.836043 4.499845 4.225356 2.176341 3.449215 5.056835 1.092887 3.987377 2.206526 3.472162 4.855730 6.021158 4.740998 0.000000 6.807209 4.501780 2.840433 4.237848 3.450965 2.177113 5.007006 3.987470 1.092974 3.471598 2.206222 4.870245 5.086590 4.900256 5.080266 0.000000 7.775239 4.680560 5.284152 5.699521 3.394429 3.877637 6.571413 2.176155 3.459282 1.094704 2.175176 6.420502 7.316731 6.132633 2.533207 4.370972 0.000000 8.168554 5.284018 4.683450 5.704320 3.879657 3.393916 6.553062 3.459693 2.176590 2.175510 1.094676 6.425978 6.959571 6.194494 4.371651 2.532879 2.498307 0.000000 C8H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:18ClOOCC3C3CC3C3C3C3HHHHHHH/rB:;;s2s3;s2;s3s5;s1s4;s5;s6;s8;s9s10;s4;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.7469730 0.4946128 0.4395756 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= 3570 NPrTT= 18017 LenC2= 3325 LenP2D= 11689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.56D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.730800611576 -918.752985929459 -0.022185317884 -918.841393880826 -0.088407951366 -918.845652624630 -0.004258743804 -918.866208130106 -0.020555505476 -918.866913186324 -0.000705056218 -918.866948407324 -0.000035221000 -918.866960291129 -0.000011883806 -918.867086098730 -0.000125807601 -918.867086188684 -0.000000089954 -918.867086229641 -0.000000040957 -918.867086327180 -0.000000097539 -918.867086337309 -0.000000010129 -918.867086337556 -0.000000000247 -918.867086337618 -0.000000000062 -918.867086337624 -0.000000000005 -918.867086338 16 9.154124272250e+02 -3.470164352554e+03 9.828509078280e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 2.60D+02 1.00D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 7.17D+01 2.01D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 4.55D-01 9.87D-02. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 4.37D-04 2.31D-03. 46 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 9.72D-08 3.38D-05. 6 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 4.14D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 6.89D-16 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.366 -1.837 94.560 12.712 -1.992 51.128 251.873 -10.073 203.764 36.038 -5.623 78.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475.400S 2018-03-15T05:05:56.000+01:00 -100.70091 -18.82200 -18.81799 -10.03908 -9.97772 -9.97724 -9.97274 -9.92366 -9.92261 -9.91770 -9.91740 -9.17947 -7.00566 -6.99150 -6.99106 -1.03794 -0.95361 -0.80135 -0.78192 -0.70858 -0.69434 -0.65488 -0.58613 -0.57124 -0.56873 -0.48634 -0.47892 -0.46489 -0.44892 -0.41445 -0.40888 -0.39819 -0.37533 -0.36832 -0.36537 -0.33943 -0.32771 -0.32054 -0.31846 -0.28896 -0.26703 -0.26238 -0.23016 -0.19503 -0.04837 -0.04661 -0.03466 0.03187 0.05486 0.05637 0.09424 0.09614 0.11501 0.12562 0.13429 0.14249 0.14370 0.15901 0.17001 0.18212 0.21334 0.22380 0.24484 0.24815 0.25514 0.26185 0.27892 0.29945 0.30603 0.32621 0.33066 0.34680 0.34942 0.35537 0.36830 0.37927 0.38220 0.39464 0.40883 0.41108 0.41630 0.45616 0.46237 0.47287 0.48998 0.57339 0.57981 0.59739 0.61062 0.61858 0.62613 0.68980 0.69230 0.71268 0.76247 0.77429 0.80753 0.84113 0.85530 0.88737 0.90754 0.91585 0.94962 0.95549 0.98752 1.02446 1.04140 1.08217 1.12865 1.13472 1.17698 1.18576 1.23998 1.27828 1.43930 1.73187 1.77171 5.89250 5.89641 5.91172 8.65216 22.24857 22.42270 22.50811 22.55110 22.55479 22.60767 22.64888 22.75328 41.53018 41.53548 217.52596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.030382 -0.251524 -0.272756 0.019480 0.200944 0.196728 -0.566891 -0.337968 -0.338152 -0.210029 -0.211539 0.264551 0.284367 0.282073 0.254596 0.252244 0.232243 0.232014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.030382 -0.251524 -0.272756 0.284031 0.200944 0.196728 -0.000450 -0.083372 -0.085908 0.022214 0.020475 0.00000 -7.14400396e-01 4.00009205e-01 -2.68627302e-01 1.44365834e+02 -1.83650351e+00 9.45600997e+01 1.27121058e+01 -1.99242615e+00 5.11281790e+01 -11.6013 -4.5622 0.0021 0.0024 0.0033 6.5081 24.2458 73.7692 144.7357 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0663 73.7643 144.7343 216.6929 247.6177 292.5506 389.2291 413.6728 444.1321 536.5292 547.8717 596.7743 669.6866 710.4280 715.4132 745.2393 758.6892 793.3146 826.9738 845.7564 881.6935 918.0133 962.9162 982.7273 1007.4717 1064.5437 1091.1198 1125.3737 1161.2624 1163.7033 1226.3393 1245.9804 1272.2562 1288.2503 1342.9371 1410.2641 1432.9951 1445.2654 1462.1434 1604.5369 1630.5992 3067.4124 3073.8774 3143.3986 3158.0137 3161.5096 3179.4720 3186.1362 8.7239 5.6032 3.3560 8.0064 5.9011 7.6830 4.7594 3.0309 3.5420 6.9921 4.1343 7.3128 7.9690 5.0435 5.9412 1.2175 5.7950 4.4334 6.8031 1.3334 3.4551 1.3734 1.2884 2.1593 2.0239 3.3391 2.9299 1.5406 1.2801 1.1111 2.3609 1.3471 1.4189 1.3349 1.3194 5.3185 1.1054 2.4576 3.3256 7.9324 8.0537 1.0623 1.0842 1.0862 1.1112 1.0923 1.0953 1.0991 0.0030 0.0180 0.0414 0.2215 0.2132 0.3874 0.4248 0.3056 0.4116 1.1859 0.7312 1.5344 2.1057 1.4998 1.7916 0.3984 1.9653 1.6439 2.7412 0.5620 1.5825 0.6819 0.7039 1.2286 1.2103 2.2295 2.0551 1.1496 1.0171 0.8865 2.0920 1.2322 1.3532 1.3053 1.4020 6.2322 1.3374 3.0246 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