Gaussian 09 GINC-KIMIK2062 CBGUSER 000142015 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 127.5053 0 1 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(1,2)(7,8)/rA:19ClOOCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15428.inp" -scrdir="/scratch/" chk=000142015.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 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 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 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 6 4 7 4 8 5 9 6 10 11 12 13 14 15 16 17 18 19 1.7782 1.4338 1.4214 1.4327 1.4214 1.5365 1.0965 1.5264 1.0952 1.0979 1.0943 1.094 1.0935 1.0939 1.0942 1.094 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 6 6 10 1 1 1 5 5 12 2 2 2 14 14 15 3 3 3 17 17 18 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 3 5 9 5 9 9 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 112.3194 112.9049 110.6915 107.7236 109.0057 108.5885 109.2468 111.5826 114.5767 111.2122 108.8494 107.6231 108.1139 106.0877 111.9067 107.4407 107.8205 110.1322 111.4111 107.9568 108.1989 110.8463 110.641 108.2931 108.5143 110.2613 107.7297 110.7834 111.7763 107.2236 108.1433 110.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 4 4 4 2 2 2 3 3 3 9 9 9 4 4 4 10 10 10 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 5 9 14 15 16 2 5 9 17 18 19 6 10 11 6 10 11 6 10 11 1 12 13 1 12 13 1 12 13 -61.5178 179.8988 58.666 -176.0176 65.3793 -57.2648 -179.5026 -61.4456 60.4577 -160.639 82.3704 -41.9688 -58.7248 178.9575 62.4323 -178.6482 59.0341 -57.4911 60.885 -61.4327 -177.9579 -61.0241 179.5377 59.7724 63.2215 -56.2167 -175.982 177.4154 57.9773 -61.7881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 114 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2665 LenP2D= 9304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.82D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00333 0.00448 0.01177 0.01282 0.01406 0.03455 0.04617 0.04915 0.05597 0.05690 0.06864 0.08517 0.09724 0.09975 0.10195 0.10598 0.10695 0.12374 0.13714 0.15842 0.15984 0.16002 0.16011 0.16048 0.16119 0.16236 0.18722 0.19578 0.21207 0.22302 0.22943 0.25296 0.28595 0.29650 0.30620 0.33951 0.34086 0.34223 0.34292 0.34325 0.34345 0.34372 0.34402 0.34413 0.34415 0.36152 0.40327 0.41411 0.42135 0.43120 RFO step: Lambda=-1.74409294D-07. 1 2 3 0.00263944 0.00000413 0.00000000 0.00000392 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 3.60360 2.71646 2.77739 2.78495 2.76829 2.89783 2.11237 2.88239 2.08756 2.09369 2.07786 2.07628 2.07974 2.08694 2.09794 2.08117 2.09669 2.09868 1.98170 1.98287 1.89209 1.86232 1.93307 1.92814 1.89827 1.94919 1.98557 1.91119 1.86597 1.92809 1.89038 1.87856 1.93268 1.82195 1.83481 1.96509 1.95501 1.94527 1.84724 1.92951 1.93449 1.92375 1.91324 1.91472 1.84880 1.95614 1.94861 1.90199 1.90946 1.89766 -1.14314 3.06315 0.93822 -3.10636 1.09381 -1.03325 2.61006 -1.63823 0.50694 -3.05010 1.16086 -0.97297 -1.10087 3.01549 0.98510 3.12904 0.96221 -1.06819 1.01383 -1.15299 3.09980 -1.17569 3.07515 0.86639 0.98198 -1.05036 3.02406 3.03544 1.00311 -1.20566 -0.00011 0.00006 0.00006 0.00000 0.00010 -0.00001 0.00004 0.00008 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00005 -0.00002 -0.00002 0.00002 0.00005 -0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00003 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00005 0.00004 0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00057 0.00021 -0.00003 -0.00020 0.00005 -0.00001 0.00015 0.00014 -0.00002 -0.00002 -0.00007 0.00000 -0.00004 0.00003 0.00006 -0.00007 0.00004 0.00009 0.00005 -0.00019 -0.00027 0.00002 0.00001 -0.00003 0.00006 0.00020 -0.00012 -0.00014 0.00005 0.00010 0.00002 0.00010 0.00024 0.00027 0.00016 -0.00028 -0.00041 0.00012 0.00009 0.00015 0.00001 0.00001 -0.00003 -0.00021 -0.00005 0.00019 -0.00017 0.00015 0.00008 -0.00018 -0.00007 0.00009 -0.00017 -0.00153 -0.00167 -0.00151 -0.00181 -0.00195 -0.00169 -0.00117 -0.00141 -0.00119 -0.00065 -0.00058 -0.00066 -0.00032 -0.00025 -0.00033 -0.00051 -0.00044 -0.00052 -0.00034 -0.00066 -0.00024 -0.00054 -0.00086 -0.00044 -0.00034 -0.00066 -0.00025 -0.00034 0.00014 0.00007 0.00011 0.00020 -0.00006 0.00000 0.00025 0.00006 -0.00009 0.00006 0.00004 0.00000 0.00002 0.00005 0.00000 0.00001 0.00000 -0.00018 0.00006 0.00033 -0.00023 0.00002 0.00027 -0.00008 -0.00029 -0.00011 0.00014 -0.00015 0.00017 -0.00015 0.00009 -0.00012 -0.00002 0.00010 0.00013 -0.00010 0.00001 -0.00034 -0.00018 0.00001 0.00012 0.00017 0.00019 -0.00003 -0.00007 -0.00025 0.00020 0.00023 -0.00006 -0.00056 -0.00093 -0.00044 -0.00146 -0.00131 -0.00145 -0.00053 -0.00046 -0.00070 -0.00066 -0.00085 -0.00054 -0.00097 -0.00123 -0.00133 -0.00138 -0.00164 -0.00174 -0.00127 -0.00153 -0.00163 -0.00083 -0.00081 -0.00085 -0.00059 -0.00057 -0.00061 -0.00047 -0.00045 -0.00049 -0.00091 0.00035 0.00005 -0.00009 0.00024 -0.00007 0.00015 0.00039 0.00005 -0.00010 -0.00001 0.00004 -0.00004 0.00005 0.00010 -0.00007 0.00005 0.00009 -0.00012 -0.00013 0.00006 -0.00020 0.00002 0.00024 -0.00002 -0.00010 -0.00023 0.00000 -0.00010 0.00027 -0.00013 0.00020 0.00012 0.00026 0.00026 -0.00015 -0.00052 0.00013 -0.00025 -0.00003 0.00003 0.00013 0.00014 -0.00002 -0.00008 0.00011 -0.00042 0.00035 0.00031 -0.00024 -0.00063 -0.00084 -0.00061 -0.00299 -0.00299 -0.00296 -0.00234 -0.00241 -0.00239 -0.00183 -0.00227 -0.00173 -0.00162 -0.00181 -0.00199 -0.00170 -0.00189 -0.00207 -0.00178 -0.00197 -0.00215 -0.00117 -0.00147 -0.00110 -0.00112 -0.00143 -0.00106 -0.00081 -0.00111 -0.00074 3.60269 2.71680 2.77743 2.78486 2.76853 2.89775 2.11252 2.88278 2.08761 2.09358 2.07785 2.07632 2.07970 2.08699 2.09804 2.08111 2.09674 2.09878 1.98158 1.98274 1.89215 1.86212 1.93310 1.92838 1.89825 1.94909 1.98534 1.91119 1.86587 1.92837 1.89025 1.87876 1.93280 1.82221 1.83507 1.96494 1.95449 1.94540 1.84699 1.92948 1.93452 1.92388 1.91338 1.91470 1.84872 1.95626 1.94818 1.90234 1.90977 1.89743 -1.14378 3.06231 0.93761 -3.10936 1.09083 -1.03620 2.60773 -1.64064 0.50455 -3.05193 1.15859 -0.97471 -1.10249 3.01368 0.98311 3.12733 0.96032 -1.07026 1.01205 -1.15496 3.09765 -1.17686 3.07368 0.86529 0.98086 -1.05179 3.02300 3.03463 1.00199 -1.20640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000030 0.009065 0.002639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.153429e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 6 4 7 4 8 5 9 6 10 11 12 13 14 15 16 17 18 19 1.9069 1.4375 1.4697 1.4737 1.4649 1.5335 1.1178 1.5253 1.1047 1.1079 1.0996 1.0987 1.1006 1.1044 1.1102 1.1013 1.1095 1.1106 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 4 4 4 6 6 10 1 1 1 5 5 12 2 2 2 14 14 15 3 3 3 17 17 18 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 3 5 9 5 9 9 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 113.5429 113.6103 108.4089 106.7034 110.7569 110.4743 108.7627 111.6803 113.7647 109.5033 106.912 110.4716 108.3111 107.6338 110.7346 104.3899 105.127 112.5915 112.0138 111.4559 105.839 110.5526 110.8383 110.2227 109.6207 109.7052 105.9287 112.0788 111.647 108.9758 109.4038 108.728 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 7 7 7 4 4 4 8 8 8 4 4 4 2 2 2 3 3 3 9 9 9 4 4 4 10 10 10 11 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 5 9 14 15 16 2 5 9 17 18 19 6 10 11 6 10 11 6 10 11 1 12 13 1 12 13 1 12 -65.4972 175.5055 53.7561 -177.9815 62.6709 -59.2006 149.5457 -93.8636 29.0453 -174.758 66.5124 -55.7473 -63.0751 172.775 56.4419 179.2805 55.1305 -61.2026 58.0883 -66.0616 177.6052 -67.3623 176.1933 49.6403 56.2633 -60.1811 173.2658 173.9181 57.4737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 127.5053 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(1,2)(7,8)/rA:19ClOOCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.751651 0.000000 4.524339 2.357968 0.000000 3.231600 1.433759 1.432729 0.000000 2.741747 2.399536 2.411848 1.536500 0.000000 1.778217 2.936709 3.800851 2.577104 1.526366 0.000000 4.744659 1.421404 2.827351 2.371488 3.698647 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0.00007 0.00006 0.00001 -0.00655 -0.00253 0.00057 -0.00282 0.00281 -0.00925 -0.01491 0.03099 -0.00199 -0.04879 0.00155 -0.08417 -0.01869 0.05727 -0.06316 -0.04613 -0.01219 -0.00037 -0.00626 0.17788 -0.00273 0.05266 -0.00576 -0.00373 0.14586 0.05374 -0.12665 0.37679 -0.86253 -0.00191 0.33930 -0.78427 0.83829 -0.20058 0.04026 -0.18834 -1.07940 -0.44528 0.80296 -0.29134 -0.18302 -1.00797 0.17860 0.29567 0.04622 -0.10817 0.37840 0.01132 0.23604 -0.04491 0.25131 -0.15051 0.23600 0.05603 0.24277 -0.41525 -0.12515 -0.24851 -0.25789 -0.45995 -0.66230 -0.62094 -0.28372 -0.22146 0.04506 0.16097 -1.40651 0.06328 0.36924 -0.03598 0.13529 -0.91689 -0.32403 -0.51011 1.09932 1.21452 -1.05898 -0.29750 -0.26720 -0.33645 -0.26265 0.41570 0.10911 0.52817 0.35053 -0.23051 -0.00260 -0.00799 -0.00890 0.02407 -0.05308 -0.13378 -0.08112 0.05024 0.03669 -0.04495 0.02245 0.00511 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 19 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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|19 H 1S|2S 0.74380 1.22408 0.97345 1.01245 1.07840 0.92255 1.80030 1.80309 1.78559 0.22769 0.22762 0.22851 0.89005 0.92443 0.70768 0.92945 0.97696 0.57623 1.13231 0.85943 0.94159 0.89619 1.20009 1.00352 1.24066 0.37514 0.19833 0.41499 1.13228 0.85947 0.93842 0.88709 1.12052 1.00928 1.32553 0.33565 0.18110 0.45397 1.17452 0.81407 0.76129 0.49822 0.79254 0.74585 0.95750 0.03230 -0.01651 0.16101 1.17423 0.81417 0.72804 0.59862 0.85950 0.91247 0.91942 0.02498 0.15352 0.21120 1.17431 0.81416 0.72773 0.78256 0.90341 0.98404 0.76347 0.15737 0.27418 0.06463 1.17428 0.81432 0.74981 0.64934 0.86265 0.90411 0.90332 0.13567 0.17051 0.15626 1.17428 0.81436 0.74896 0.65475 0.98001 0.74766 0.94250 0.23817 0.06431 0.17348 0.52190 0.28770 0.51698 0.24923 0.51006 0.24717 0.51556 0.21994 0.51099 0.19284 0.51789 0.25320 0.51581 0.24240 0.51972 0.28119 0.51741 0.24446 0.52076 0.26182 0.51843 0.27515 0.7597 1.4211 0.0230 1.6116 -60.7754 -50.5019 -55.8337 -1.0117 -6.8671 1.2481 -5.0717 5.2018 -0.1301 -1.0117 -6.8671 1.2481 65.3770 -3.6492 20.7874 29.9155 -1.4839 16.3827 15.1195 0.3354 4.8820 -1.1128 -1175.3118 -523.4927 -209.2695 3.1027 -72.6192 -0.1230 -4.2171 -37.3223 -0.7614 -261.0748 -224.2146 -131.1383 -3.5156 -19.6516 0.9261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(1,2)(7,8)/rA:19ClOOCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.987371 0.000000 4.631760 2.361410 0.000000 3.341676 1.437487 1.473730 0.000000 2.832404 2.384325 2.470703 1.533464 0.000000 1.906943 2.943454 3.847604 2.561869 1.525295 0.000000 4.952348 1.469731 2.899620 2.431927 3.741151 4.275343 0.000000 4.922759 3.625002 1.464915 2.459102 3.296810 4.617825 3.949270 0.000000 2.911728 2.110647 2.116870 1.117817 2.206246 2.837925 2.665059 2.508844 0.000000 2.982117 3.344527 2.681833 2.168634 1.104689 2.173817 4.578458 3.043941 2.577949 0.000000 3.809530 2.560035 2.691221 2.137170 1.107931 2.148465 3.972794 3.762079 3.090298 1.785884 0.000000 2.426445 3.910875 4.662709 3.525057 2.196388 1.099554 5.300575 5.390469 3.868527 2.550411 2.501856 0.000000 2.436627 2.591542 4.156353 2.772031 2.188618 1.098721 3.829275 5.125895 3.078347 3.098560 2.569238 1.816595 0.000000 5.581696 2.062590 3.862129 3.337995 4.443548 4.774742 1.100553 5.009988 3.648735 5.393435 4.518058 5.734253 4.109198 0.000000 5.690945 2.125882 2.594247 2.732673 4.136422 4.975377 1.104363 3.554831 3.051037 4.827262 4.266653 5.970464 4.685763 1.808617 0.000000 4.664599 2.133889 3.339139 2.713102 4.077886 4.432233 1.110181 4.061881 2.464931 4.814032 4.566561 5.518179 4.022601 1.806728 1.810778 0.000000 6.015435 4.353789 2.060190 3.369059 4.193811 5.601368 4.514648 1.101310 3.542499 3.925236 4.458569 6.329268 6.080989 5.521045 3.874510 4.732311 0.000000 4.613709 4.168720 2.144501 2.808154 3.144278 4.418979 4.762807 1.109519 2.818007 2.533928 3.685774 5.031796 5.135735 5.812496 4.520647 4.839780 1.799605 0.000000 4.826337 3.795349 2.140008 2.719440 3.792844 4.884313 3.832759 1.110574 2.318502 3.625990 4.451645 5.765646 5.307934 4.930013 3.508596 3.649059 1.805252 1.804347 0.000000 2.0758164 0.9256827 0.7774307 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2660 LenP2D= 9206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -806.928296395796 -806.967062989373 -0.038766593577 -807.061745964567 -0.094682975194 -807.064241415253 -0.002495450686 -807.069094863013 -0.004853447760 -807.069151580823 -0.000056717810 -807.069158847989 -0.000007267166 -807.069346599173 -0.000187751184 -807.069346625290 -0.000000026118 -807.069346698750 -0.000000073459 -807.069346748957 -0.000000050207 -807.069346749850 -0.000000000893 -807.069346749919 -0.000000000069 -807.069346749928 -0.000000000009 -807.069346750 14 8.047059751516e+02 -2.867194169838e+03 7.745299735800e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19649181. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98887289e-01 5.59102002e-01 9.02967400e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.016925442 -0.000660091 -0.039777207 -0.013817323 0.015699559 0.016158891 0.023517901 -0.018375197 0.007365170 -0.021551855 -0.000076496 0.016230634 -0.010863318 -0.006712606 -0.000078403 0.013454672 -0.002199421 0.036702393 0.015012567 -0.014418506 -0.005162466 0.011079423 0.014388224 -0.003251925 -0.003356433 0.001622561 -0.014001669 0.001629031 0.004781160 -0.004997941 0.004203599 -0.002929141 0.005165958 -0.003546829 0.003371515 0.002339928 0.002491341 -0.004291129 -0.000309896 -0.002755320 -0.004845431 0.003214029 0.007403253 0.002979897 -0.001767321 0.000664428 -0.000184096 -0.011636537 0.006389470 0.000319969 -0.001058661 -0.006300483 0.008204925 0.003121342 -0.006728680 0.003324306 -0.008256320 0.039777207 0.011571088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.083629300527 -807.083664343336 -0.000035042809 -807.083663843362 0.000000499975 -807.083672643561 -0.000008800200 -807.083672704553 -0.000000060992 -807.083672744953 -0.000000040400 -807.083672797392 -0.000000052439 -807.083672799081 -0.000000001689 -807.083672799138 -0.000000000057 -807.083672799160 -0.000000000021 -807.083672799156 0.000000000004 -807.083672799 11 8.041288693046e+02 -2.843563491470e+03 7.631802972825e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19647839. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 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 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 -100.680626 -18.771202 -18.766494 -9.998101 -9.954099 -9.942489 -9.935261 -9.911267 -9.159335 -6.984791 -6.971720 -6.971407 -0.967326 -0.912345 -0.768122 -0.702526 -0.644299 -0.618207 -0.577858 -0.527937 -0.460733 -0.454576 -0.429469 -0.400350 -0.393539 -0.381910 -0.375982 -0.372112 -0.360399 -0.328549 -0.320071 -0.278093 -0.272458 -0.251159 -0.247384 -0.224518 -0.210158 -0.025461 0.047219 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0.08677 -0.02671 -0.00713 -0.01507 0.02192 0.02478 -0.00413 -0.00644 -0.07711 -0.04867 -0.02083 -0.02900 -0.01657 0.10361 0.03635 -0.06563 -0.08811 -0.12705 -0.04577 -0.03677 -0.03841 -0.02410 -0.14396 0.10265 0.21064 0.13162 0.17921 -0.21211 0.24471 -0.15441 0.66349 0.73005 -0.65649 0.48725 -0.05506 0.15489 0.16243 0.07416 -0.08708 -0.05433 0.37140 -0.25097 0.05956 -0.08750 0.00271 0.00464 0.00342 0.00260 0.01627 0.02022 0.00273 -0.00766 -0.00131 0.00341 0.00744 0.00047 0.00001 0.00000 -0.00054 -0.00097 0.00035 0.00410 -0.00035 0.00031 0.00029 0.00012 0.00008 0.00001 -0.00106 -0.00291 -0.00093 -0.00150 0.00353 0.01110 -0.01388 0.02204 0.00685 0.05386 0.01738 -0.10253 -0.01723 -0.05261 0.00598 -0.06496 0.05634 -0.03003 -0.03654 0.12282 -0.04095 0.02453 -0.00546 -0.05457 0.16175 -0.00029 -0.26095 0.13663 -0.88059 0.01073 -0.24251 0.09454 -0.79877 0.87699 0.01020 -0.58741 1.04487 -0.26161 0.83549 -0.50469 0.17943 -0.30879 0.63414 -0.22411 0.03040 0.00339 0.20180 0.20987 -0.10279 0.04174 -0.25490 -0.23259 -0.21520 -0.21554 0.07425 0.36829 -0.10773 -0.25176 -0.28427 -0.41238 -0.36223 -0.58432 -0.08187 -0.13507 0.18021 -0.31314 -1.05481 0.03168 -0.96941 0.07629 0.21649 -0.04192 -0.92210 -1.05721 1.42337 -0.95794 0.33276 -0.59036 -0.31844 -0.07557 0.39513 0.13968 0.01182 -0.14291 0.24670 -0.07388 -0.00306 -0.00482 -0.01657 -0.01963 -0.04178 -0.15390 -0.01129 0.09820 -0.03585 0.02590 0.01864 -0.00395 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 19 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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|19 H 1S|2S 0.74382 1.22405 0.97378 1.01274 1.07777 0.93206 1.79992 1.80190 1.78572 0.22814 0.22807 0.22917 0.88037 0.90505 0.70094 0.95075 0.97743 0.64702 1.13238 0.85938 0.94512 0.90536 1.19232 1.01096 1.21513 0.38359 0.21985 0.41012 1.13241 0.85936 0.94573 0.90928 1.11242 1.08960 1.20491 0.34113 0.27982 0.39847 1.17459 0.81405 0.76129 0.51482 0.79128 0.72434 0.95371 0.03129 -0.02171 0.16403 1.17426 0.81417 0.73088 0.59393 0.85298 0.91543 0.91175 0.01168 0.18808 0.19474 1.17448 0.81412 0.73557 0.77351 0.89909 0.96173 0.71392 0.15424 0.23928 0.10878 1.17437 0.81432 0.74872 0.66766 0.85262 0.90343 0.87411 0.14048 0.17714 0.15106 1.17437 0.81436 0.74811 0.66729 0.95931 0.80971 0.86147 0.22232 0.11074 0.14875 0.51283 0.30635 0.50962 0.25991 0.50386 0.25421 0.51185 0.22187 0.50755 0.19997 0.51415 0.25423 0.51032 0.24882 0.51249 0.28728 0.51315 0.24866 0.51350 0.27684 0.51215 0.28366 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O C C C C C H H H H H H H H H H H -0.098716 -0.274203 -0.273124 0.092308 -0.387928 -0.574729 -0.503906 -0.516425 0.180815 0.230472 0.241926 0.266281 0.292481 0.231627 0.240855 0.200225 0.238195 0.209664 0.204184 0.00000 4.84830045e-01 2.41292587e-01 -1.52063597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2323 0.6133 -0.3865 1.4297 -60.1241 -51.4482 -56.1296 0.2957 -9.2886 0.6668 -4.2235 4.4524 -0.2290 0.2957 -9.2886 0.6668 80.5998 -17.8718 14.5497 31.5201 -8.3782 14.6798 16.7420 -4.9763 1.0861 -2.3750 -1284.2820 -487.7684 -243.9113 31.4944 -78.1251 15.4005 11.3968 -35.2543 14.1453 -273.6644 -246.9461 -135.7484 1.6228 -17.6377 3.2350 0 -807.0836728 4.77E-9 5.096E-5 -3.1400447,3.3102829,-0.1702382,0.2198686,-6.9058758,0.495782 C01 [X(C5H11Cl1O2)] 0.48483 0.2412926 -0.1520636 @ 0.000040857 -0.000010980 0.000106184 -0.000053075 -0.000046483 0.000069883 0.000021016 -0.000107396 0.000052489 0.000000679 0.000073365 0.000036679 0.000066900 0.000045745 0.000045020 -0.000156982 -0.000026310 -0.000115426 0.000077358 -0.000068291 -0.000055214 0.000078005 0.000152169 -0.000028166 -0.000009839 0.000018370 -0.000039759 0.000015254 0.000005774 -0.000004200 -0.000016116 -0.000023052 -0.000025299 0.000014298 0.000001994 -0.000000462 0.000037878 -0.000003573 -0.000012763 -0.000018418 0.000023702 0.000013487 -0.000009616 0.000024029 -0.000015339 -0.000015033 0.000008561 -0.000020710 -0.000014132 -0.000030219 0.000018832 -0.000025644 -0.000010144 -0.000014782 -0.000033390 -0.000027259 -0.000010454 127.5053 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(1,2)(7,8)/rA:19ClOOCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000142015 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 127.5053 0 1 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(1,2)(7,8)/rA:19ClOOCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22807.inp" -scrdir="/scratch/" chk=000142015-Freq.chk nprocshared=8 mem=21GB #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 000142015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 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 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 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 (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| 0.000158 0.000055 0.041951 0.010674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.436975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 469.1706593035 110 248 110 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(1,2)(7,8)/rA:19ClOOCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.987371 0.000000 4.631759 2.361410 0.000000 3.341676 1.437487 1.473729 0.000000 2.832404 2.384325 2.470702 1.533464 0.000000 1.906943 2.943454 3.847604 2.561870 1.525295 0.000000 4.952347 1.469730 2.899620 2.431926 3.741151 4.275343 0.000000 4.922760 3.625002 1.464915 2.459102 3.296810 4.617825 3.949271 0.000000 2.911727 2.110647 2.116870 1.117817 2.206245 2.837925 2.665059 2.508844 0.000000 2.982117 3.344527 2.681832 2.168634 1.104689 2.173817 4.578457 3.043942 2.577948 0.000000 3.809530 2.560035 2.691221 2.137171 1.107932 2.148465 3.972795 3.762079 3.090298 1.785884 0.000000 2.426445 3.910875 4.662709 3.525058 2.196389 1.099554 5.300575 5.390470 3.868527 2.550412 2.501856 0.000000 2.436626 2.591542 4.156353 2.772031 2.188619 1.098722 3.829274 5.125895 3.078346 3.098560 2.569238 1.816595 0.000000 5.581696 2.062590 3.862129 3.337994 4.443549 4.774742 1.100552 5.009988 3.648735 5.393435 4.518058 5.734253 4.109198 0.000000 5.690945 2.125883 2.594247 2.732673 4.136423 4.975379 1.104364 3.554831 3.051037 4.827262 4.266654 5.970465 4.685764 1.808617 0.000000 4.664599 2.133889 3.339139 2.713102 4.077887 4.432234 1.110181 4.061881 2.464931 4.814032 4.566562 5.518179 4.022601 1.806728 1.810778 0.000000 6.015435 4.353789 2.060190 3.369060 4.193811 5.601369 4.514649 1.101310 3.542499 3.925236 4.458570 6.329268 6.080989 5.521045 3.874511 4.732311 0.000000 4.613710 4.168721 2.144501 2.808155 3.144278 4.418979 4.762807 1.109520 2.818008 2.533928 3.685774 5.031797 5.135736 5.812497 4.520647 4.839781 1.799605 0.000000 4.826337 3.795349 2.140009 2.719440 3.792843 4.884313 3.832760 1.110574 2.318502 3.625990 4.451645 5.765646 5.307934 4.930013 3.508596 3.649059 1.805252 1.804347 0.000000 C5H11ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.5053 AuxInfo=1/0/N:7,8,5,6,4,1,2,3/E:(1,2)(7,8)/rA:19ClOOCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 2.0758164 0.9256827 0.7774307 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= 2775 NPrTT= 13403 LenC2= 2660 LenP2D= 9206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -806.950060545614 -806.981525645011 -0.031465099397 -807.074169133352 -0.092643488342 -807.078041991568 -0.003872858215 -807.083570503800 -0.005528512233 -807.083672602658 -0.000102098857 -807.083680357998 -0.000007755340 -807.083689679551 -0.000009321553 -807.083689746586 -0.000000067035 -807.083689754557 -0.000000007971 -807.083689807160 -0.000000052603 -807.083689809729 -0.000000002569 -807.083689809766 -0.000000000036 -807.083689809768 -0.000000000002 -807.083689810 14 8.041287582251e+02 -2.843563258504e+03 7.631801511659e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19648243. IVT= 56612 IEndB= 56612 NGot= 2818572288 MDV= 2799877112 LenX= 2799877112 LenY= 2799864571 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19642012. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.50D-15 1.67D-09 XBig12= 6.38D+01 3.47D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.50D-15 1.67D-09 XBig12= 7.54D+00 4.65D-01. 57 vectors produced by pass 2 Test12= 4.50D-15 1.67D-09 XBig12= 3.92D-02 2.64D-02. 57 vectors produced by pass 3 Test12= 4.50D-15 1.67D-09 XBig12= 9.54D-06 3.97D-04. 28 vectors produced by pass 4 Test12= 4.50D-15 1.67D-09 XBig12= 2.37D-10 1.70D-06. 3 vectors produced by pass 5 Test12= 4.50D-15 1.67D-09 XBig12= 1.03D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 259 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.539 0.039 69.406 -2.362 1.984 66.127 102.676 -1.157 101.990 -12.529 8.710 113.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT294.600S 2017-07-14T14:53:10.000+02:00 -100.68064 -18.77121 -18.76650 -9.99810 -9.95410 -9.94248 -9.93527 -9.91127 -9.15935 -6.98480 -6.97173 -6.97142 -0.96733 -0.91234 -0.76813 -0.70253 -0.64430 -0.61821 -0.57786 -0.52794 -0.46073 -0.45458 -0.42947 -0.40035 -0.39354 -0.38191 -0.37598 -0.37211 -0.36040 -0.32855 -0.32007 -0.27809 -0.27246 -0.25117 -0.24739 -0.22452 -0.21016 -0.02547 0.04722 0.05700 0.08827 0.09700 0.10889 0.11711 0.13122 0.14064 0.15772 0.16419 0.17233 0.17825 0.18401 0.18582 0.19370 0.20787 0.21649 0.23652 0.25531 0.27282 0.28250 0.29193 0.30644 0.32675 0.33796 0.35115 0.35503 0.39206 0.41488 0.44452 0.47271 0.48314 0.59305 0.65775 0.70342 0.71038 0.73036 0.75716 0.80405 0.83208 0.86838 0.87401 0.89598 0.91397 0.95379 0.97569 1.01177 1.03138 1.05213 1.07898 1.09798 1.10016 1.12040 1.14269 1.16700 1.19542 1.25755 1.37756 1.65980 1.73738 5.90964 5.91866 5.93524 8.65313 22.42277 22.51644 22.52291 22.56599 22.64426 41.52064 41.54168 217.52398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O C C C C C H H H H H H H H H H H -0.098725 -0.274166 -0.273137 0.092240 -0.387855 -0.574785 -0.503988 -0.516324 0.180812 0.230467 0.241915 0.266298 0.292495 0.231647 0.240875 0.200258 0.238175 0.209643 0.204154 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O O C C C C C -0.098725 -0.274166 -0.273137 0.273052 0.084527 -0.015991 0.168792 0.135649 0.00000 -4.64909380e-01 -2.71470846e-01 -1.62951621e-01 7.35385958e+01 3.85992365e-02 6.94063585e+01 -2.36239798e+00 1.98386916e+00 6.61273304e+01 -7.2531 -0.0015 -0.0001 0.0007 5.5105 13.2459 41.1517 56.7820 79.4530 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 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 41.1044 56.7608 79.4441 128.6759 161.1218 171.5848 196.7483 268.0094 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