Gaussian 09 GINC-KIMIK2132 CBGUSER 000007917 EM64L-G09RevD.01 16-Apr-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 115.4946 0 1 AuxInfo=1/0/N:5,6,4,7,1,3,2/E:(1,2)/CRV:4.3,6.1/rA:14ClOO1CCCC3HHHHHHH/rB:;;s2;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3207.inp" -scrdir="/scratch/" chk=000007917.chk nprocshared=8 mem=31GB #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 000007917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 4 4 5 5 5 6 6 6 7 4 7 7 5 6 8 9 10 11 12 13 14 1.7441 1.4243 1.3746 1.2276 1.5211 1.5212 1.0972 1.0941 1.0953 1.0957 1.0951 1.0938 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 5 5 6 4 4 4 9 9 10 4 4 4 12 12 13 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 2 3 3 116.3532 109.2196 109.2217 108.9137 111.872 107.8287 109.7321 111.4342 110.3574 110.8795 108.631 108.729 106.6604 110.8378 112.5291 110.8857 107.2072 108.352 106.8201 112.7076 124.3446 122.9478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 4 4 2 2 2 6 6 6 8 8 8 2 2 2 5 5 5 8 8 8 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 6 8 1 1 3 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 178.6757 -58.6837 61.1463 179.9739 149.9779 -29.996 -178.8279 -58.0479 59.9105 60.1314 -179.0886 -61.1303 -60.6171 60.1629 178.1213 -173.7099 66.2524 -53.3242 -52.6703 -172.708 67.7153 66.9657 -53.072 -172.6487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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 14 14 14 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= 1830 NPrTT= 8945 LenC2= 1760 LenP2D= 6321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 5.65D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00479 0.00839 0.02124 0.03808 0.05177 0.05372 0.05609 0.05645 0.05758 0.05809 0.08247 0.15118 0.15463 0.15981 0.16006 0.16018 0.16295 0.16798 0.17232 0.19616 0.24617 0.26457 0.27716 0.30413 0.31230 0.33976 0.34148 0.34186 0.34249 0.34261 0.34507 0.36724 0.39403 0.50138 0.93984 RFO step: Lambda=-1.29418519D-07. 1 2 3 0.00160406 0.00000240 0.00000000 0.00000198 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.51813 2.90601 2.57124 2.33150 2.88497 2.89409 2.09016 2.08793 2.08386 2.08541 2.08860 2.08403 2.08590 2.02342 1.81792 1.89377 1.85066 2.00446 1.95120 1.93468 1.91117 1.93759 1.93308 1.89333 1.89283 1.89482 1.90928 1.94298 1.93059 1.88440 1.88938 1.90586 1.87836 2.14092 2.26387 2.77217 -1.36809 0.71102 -3.13346 3.12583 -0.02390 -3.10126 -1.01114 1.09525 1.11327 -3.07980 -0.97340 -1.11054 0.97958 3.08598 -3.10168 1.10033 -1.02200 -1.07612 3.12590 1.00356 1.15604 -0.92513 -3.04746 -0.00013 -0.00003 0.00009 -0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 -0.00003 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00004 -0.00006 0.00000 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00077 -0.00008 0.00020 0.00014 0.00006 0.00023 0.00001 0.00003 -0.00006 -0.00006 -0.00006 0.00000 -0.00006 -0.00019 -0.00005 0.00003 -0.00027 0.00016 0.00021 -0.00013 -0.00015 0.00009 -0.00001 -0.00004 -0.00006 0.00017 0.00005 -0.00037 0.00000 -0.00004 0.00019 0.00018 0.00003 0.00038 -0.00043 -0.00243 -0.00226 -0.00253 -0.00042 0.00097 0.00139 -0.00172 -0.00182 -0.00155 -0.00181 -0.00190 -0.00163 -0.00196 -0.00206 -0.00179 -0.00118 -0.00094 -0.00092 -0.00114 -0.00090 -0.00087 -0.00081 -0.00057 -0.00055 -0.00033 -0.00005 0.00019 -0.00008 -0.00003 -0.00015 -0.00006 0.00000 -0.00003 -0.00002 0.00000 -0.00007 -0.00004 0.00020 0.00015 -0.00005 0.00038 -0.00025 -0.00006 -0.00010 0.00028 -0.00008 -0.00028 0.00009 -0.00002 0.00002 -0.00028 0.00007 0.00006 0.00017 0.00000 -0.00002 0.00011 -0.00005 -0.00006 -0.00053 -0.00076 -0.00070 0.00001 0.00055 0.00054 -0.00104 -0.00080 -0.00102 -0.00095 -0.00071 -0.00092 -0.00054 -0.00030 -0.00052 -0.00014 -0.00021 -0.00028 -0.00014 -0.00021 -0.00027 -0.00052 -0.00059 -0.00065 -0.00110 -0.00013 0.00039 0.00006 0.00003 0.00008 -0.00006 0.00003 -0.00009 -0.00008 -0.00005 -0.00007 -0.00009 0.00001 0.00009 -0.00002 0.00012 -0.00009 0.00015 -0.00022 0.00013 0.00001 -0.00028 0.00005 -0.00008 0.00019 -0.00023 -0.00030 0.00006 0.00013 0.00019 0.00016 0.00014 0.00034 -0.00048 -0.00296 -0.00302 -0.00323 -0.00041 0.00152 0.00193 -0.00276 -0.00262 -0.00257 -0.00275 -0.00261 -0.00256 -0.00250 -0.00236 -0.00231 -0.00133 -0.00115 -0.00119 -0.00127 -0.00110 -0.00114 -0.00133 -0.00116 -0.00120 3.51703 2.90587 2.57163 2.33156 2.88500 2.89417 2.09011 2.08796 2.08377 2.08533 2.08855 2.08396 2.08581 2.02343 1.81801 1.89375 1.85078 2.00437 1.95135 1.93446 1.91130 1.93760 1.93280 1.89338 1.89275 1.89501 1.90906 1.94267 1.93066 1.88453 1.88957 1.90602 1.87851 2.14126 2.26340 2.76920 -1.37111 0.70779 -3.13387 3.12734 -0.02197 -3.10402 -1.01376 1.09269 1.11052 -3.08241 -0.97596 -1.11304 0.97722 3.08367 -3.10301 1.09918 -1.02319 -1.07740 3.12479 1.00242 1.15471 -0.92629 -3.04866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000030 0.005399 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.370624e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 4 4 4 5 5 5 6 6 6 7 4 7 7 5 6 8 9 10 11 12 13 14 1.8617 1.5378 1.3606 1.2338 1.5267 1.5315 1.1061 1.1049 1.1027 1.1036 1.1052 1.1028 1.1038 -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 = 0.0|-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 4 2 2 2 5 5 6 4 4 4 9 9 10 4 4 4 12 12 13 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 2 3 3 115.9334 104.1592 108.5051 106.035 114.847 111.7954 110.8492 109.5021 111.0159 110.7574 108.48 108.4511 108.5654 109.3937 111.3243 110.6148 107.9679 108.2537 109.198 107.6223 122.6656 129.7104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 7 7 7 3 4 4 2 2 2 6 6 6 8 8 8 2 2 2 5 5 5 8 8 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 6 8 1 1 3 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 158.8335 -78.3856 40.7385 -179.5339 179.0967 -1.3694 -177.6891 -57.9343 62.7535 63.7856 -176.4596 -55.7718 -63.6291 56.1256 176.8134 -177.7134 63.0445 -58.5561 -61.6573 179.1007 57.5 66.2361 -53.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 115.4946 AuxInfo=1/0/N:5,6,4,7,1,3,2/E:(1,2)/CRV:4.3,6.1/rA:14ClOO1CCCC3HHHHHHH/rB:;;s2;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.604269 0.000000 2.639011 2.287334 0.000000 3.867312 1.424296 2.750575 0.000000 4.940068 2.401823 4.215657 1.521103 0.000000 4.131005 2.401911 3.058376 1.521172 2.520258 0.000000 1.744067 1.374600 1.227559 2.378303 3.680348 2.858127 0.000000 4.353442 2.060501 2.586975 1.097230 2.130651 2.155206 2.659592 0.000000 5.897876 3.360968 4.867976 2.174226 1.094135 2.790402 4.528735 2.485539 0.000000 5.164280 2.650136 4.510116 2.161645 1.095334 3.470088 3.950111 2.467240 1.778378 0.000000 4.918759 2.672610 4.738474 2.168450 1.095653 2.790559 3.982354 3.054162 1.779728 1.757370 0.000000 5.225121 3.354911 3.938595 2.167592 2.724970 1.095128 3.895874 2.547705 2.544947 3.745764 3.065574 0.000000 3.902040 2.745788 2.509759 2.187581 3.482476 1.093838 2.648395 2.484568 3.766767 4.322200 3.824393 1.761967 0.000000 3.969145 2.622992 3.621247 2.168719 2.843895 1.095826 3.119313 3.069392 3.241839 3.824196 2.674997 1.776466 1.758130 0.000000 4.2326273 1.2155544 1.1153199 -9.89865 -9.89653 -9.21333 -7.03886 -7.02602 -7.02398 -1.05867 -0.97757 -0.81918 -0.73823 -0.64446 -0.60460 -0.51240 -0.48626 -0.45379 -0.43240 -0.41941 -0.38344 -0.37323 -0.35874 -0.34232 -0.33283 -0.31051 -0.30245 -0.29694 -0.27274 -0.25792 -0.07191 -0.01762 0.08908 0.09273 0.10451 0.10967 0.13545 0.15524 0.17170 0.17839 0.19416 0.19661 0.20665 0.23107 0.25441 0.26436 0.27461 0.30367 0.30729 0.31719 0.33996 0.36149 0.38517 0.43095 0.44694 0.48313 0.58336 0.60276 0.60977 0.65635 0.69428 0.71002 0.78665 0.81601 0.83322 0.85411 0.89794 0.92464 0.95399 1.01608 1.05124 1.08234 1.10615 1.12677 1.13609 1.24896 1.25687 1.58790 1.69859 5.85065 5.86097 5.87092 8.73577 22.32438 22.46606 22.61907 22.62217 41.47507 41.49039 217.63638 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 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 -100.73288 -18.82667 -18.79414 -10.08317 -9.97547 -9.89865 -9.89653 -9.21333 -7.03886 -7.02602 -7.02398 -1.05867 -0.97757 -0.81918 -0.73823 -0.64446 -0.60460 -0.51240 -0.48626 -0.45379 -0.43240 -0.41941 -0.38344 -0.37323 -0.35874 -0.34232 -0.33283 -0.31051 -0.30245 -0.29694 -0.27274 -0.25792 -0.07191 -0.01762 0.08908 0.09273 0.10451 0.10967 0.13545 0.15524 0.17170 0.17839 0.19416 0.19661 0.20665 0.23107 0.25441 0.26436 0.27461 0.30367 0.30729 0.31719 0.33996 0.36149 0.38517 0.43095 0.44694 0.48313 0.58336 0.60276 0.60977 0.65635 0.69428 0.71002 0.78665 0.81601 0.83322 0.85411 0.89794 0.92464 0.95399 1.01608 1.05124 1.08234 1.10615 1.12677 1.13609 1.24896 1.25687 1.58790 1.69859 5.85065 5.86097 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-0.02537 -0.08034 -0.05552 0.01589 0.01625 -0.08548 -0.14843 -0.06183 0.25873 0.28811 -0.00950 0.70911 0.16419 -0.23609 -0.93308 0.33401 -0.65965 0.27185 -0.02948 -0.10339 0.00126 0.00297 0.00629 -0.00302 0.01662 0.01908 0.00816 -0.00609 -0.00056 -0.00393 -0.00065 0.00000 -0.00014 -0.00016 0.00260 -0.00003 -0.00059 0.00348 0.00001 -0.00021 0.00046 -0.00013 -0.00189 -0.00276 -0.00988 0.00366 0.01674 0.00744 -0.03097 -0.02192 0.03918 0.00451 -0.01049 -0.10516 -0.07776 0.06064 -0.08501 0.08827 0.04554 0.00412 0.01673 -0.06381 -0.01046 0.02844 0.13868 -0.35003 0.41534 -0.83171 0.30561 -0.49910 -0.49837 1.11279 1.21104 1.01226 0.92275 0.11760 -0.25180 -0.02386 0.29083 0.37875 0.08381 0.92412 0.01246 -0.05588 -0.28902 -0.66852 0.12173 -0.86420 0.06769 -0.41149 0.13987 -0.66589 -0.40868 -0.39191 -0.28491 0.02892 -0.83545 0.66830 -0.09511 0.17826 -0.55347 -1.26095 -0.18441 -1.36291 -0.33181 0.48074 2.06527 -0.42164 0.44657 -0.31668 0.04038 0.12036 -0.03450 -0.00432 -0.04482 -0.00232 -0.12542 -0.03608 -0.10597 0.08858 0.00492 0.01804 0.00055 0.00000 0.00007 0.00005 -0.00021 -0.00018 -0.00011 -0.00045 -0.00009 -0.00002 -0.00009 -0.00002 0.00354 -0.00247 -0.00611 0.04629 0.10949 0.03225 -0.04556 -0.02646 0.00675 -0.10389 -0.11836 0.05383 -0.00107 0.04994 0.15166 -0.11907 0.08687 0.07183 -0.06591 -0.02236 0.02389 0.00267 -0.01960 -0.05530 -0.04148 0.01869 0.02600 0.09678 -0.03190 -0.02694 0.03222 -0.04586 -0.00799 0.03130 0.10855 -0.04600 0.00145 -0.02224 0.02369 0.03222 0.12360 0.04801 0.01038 -0.07621 0.03475 -0.03071 -0.03977 -0.06005 0.02662 -0.03244 -0.19207 -0.01029 0.06593 -0.20146 -0.09342 -0.14994 -0.09073 -0.07021 0.05229 -0.00959 0.16506 -0.15224 -0.42284 -0.35608 0.02423 -1.15999 -0.71037 0.04333 -0.05626 -0.14207 0.01160 -0.00165 -0.00063 0.00591 0.01322 0.01809 0.01225 -0.00802 -0.00189 -0.00674 0.00127 0.00007 -0.00024 -0.00026 0.00052 -0.00057 0.00069 0.00388 0.00211 -0.00011 0.00044 0.00037 0.00555 0.01097 -0.00619 -0.00263 0.00885 0.01109 -0.02164 -0.02541 -0.00126 -0.03780 -0.07303 0.01594 0.00284 0.03913 0.09315 -0.10995 0.06821 0.05203 -0.01285 0.00384 0.01242 0.07804 0.04985 -0.60045 -0.30995 -0.37823 0.44183 0.99109 -0.55869 -0.17921 0.46416 -0.90769 -0.56146 0.60709 1.00941 -0.24102 -0.15746 -0.04881 0.00082 0.66879 1.63834 0.28670 -0.51660 0.48738 0.64695 -0.19983 -0.31393 -0.31909 0.00109 -0.39309 -0.45455 -0.16895 0.04504 -0.29188 0.19847 0.63586 0.21894 0.86571 -0.57484 -0.76208 -0.11502 0.38470 0.41322 0.47934 -0.16276 2.87592 0.68265 0.64355 0.23116 0.18585 -0.05004 0.03589 -0.00354 -0.14645 -0.03836 -0.06514 -0.14979 0.05003 0.01776 0.01760 -0.03072 0.00000 0.00002 0.00001 -0.00001 -0.00031 -0.00014 -0.00044 0.00005 0.00000 0.00000 0.00006 0.00319 -0.00339 -0.00667 0.04989 0.10071 0.03779 -0.09492 0.01087 0.02342 -0.02407 0.03637 0.01147 0.12844 -0.18892 -0.09217 -0.05977 -0.07657 -0.04899 0.05242 -0.02710 -0.02006 0.00411 -0.02071 0.02081 -0.06807 -0.03265 -0.02440 -0.09777 0.02353 -0.09746 0.02685 -0.05076 0.03058 -0.01315 -0.05843 -0.00477 -0.09894 -0.01103 -0.03798 0.02690 0.00280 0.00143 -0.05452 0.01587 0.06137 -0.06558 -0.01085 -0.05372 -0.00423 -0.05417 -0.04678 -0.04175 -0.12624 -0.06315 -0.07553 -0.06045 -0.00526 0.12821 0.52362 0.37664 0.42857 -0.45970 -0.07741 -0.36454 0.69226 0.66187 -0.55218 0.23463 0.00810 -0.07634 -0.00046 0.00739 0.00181 -0.00431 0.00503 0.02433 0.00867 -0.00718 0.00127 -0.00185 -0.00080 0.00000 0.00003 0.00018 -0.00116 0.00067 -0.00032 0.00421 0.00000 -0.00005 -0.00027 -0.00007 -0.00406 0.00498 0.00543 -0.00101 0.01135 0.00909 -0.04138 0.00991 0.02506 -0.00219 0.00634 0.00637 0.07663 -0.12344 -0.07213 -0.05976 -0.08070 -0.07273 0.04733 -0.05104 -0.04861 0.04728 -0.02070 -0.44007 -0.60283 -0.79898 0.10885 -0.91574 0.37143 -0.80001 0.37459 -1.40361 0.37473 -1.01404 -0.54225 0.14136 -0.36599 -0.16117 -0.39612 0.19899 -0.55426 0.07131 0.36430 -0.25006 0.73823 -0.33090 -0.36979 0.00327 0.08886 -0.10264 -0.18576 0.03101 -0.07306 -0.46429 -0.05107 0.68296 0.36996 0.43265 -0.67822 -1.58211 -0.40726 1.02626 0.03645 0.33800 -1.52108 -1.08088 0.05913 -0.39686 -0.25704 -0.05003 0.02864 -0.00731 -0.00043 0.00102 0.02515 -0.10402 -0.11758 0.10394 -0.01499 -0.01960 -0.00003 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74386 1.22398 0.97477 1.01008 1.10199 0.89423 1.79224 1.79875 1.79680 0.22746 0.22709 0.22757 0.79677 0.87805 0.84956 0.71354 0.85231 0.84105 1.13230 0.85938 0.94784 0.86368 0.97071 1.19812 1.28915 0.10086 0.37285 0.45897 1.13255 0.85913 0.98151 0.84289 1.27771 1.05740 1.04271 0.39998 0.22831 0.33390 1.17439 0.81416 0.75261 0.49414 0.74964 0.86459 0.95845 -0.01127 0.06446 0.10881 1.17419 0.81430 0.72724 0.68488 0.88570 0.90922 0.94103 0.15069 0.17637 0.23019 1.17418 0.81433 0.72662 0.68040 0.94119 0.91856 0.88271 0.23881 0.19391 0.13909 1.17454 0.81413 0.81404 0.30236 0.83711 0.84114 0.80546 0.09944 0.11704 0.15237 0.51869 0.24562 0.51106 0.27155 0.51252 0.24997 0.51147 0.26127 0.51159 0.26085 0.51336 0.22972 0.51073 0.26034 -2.8246 0.1822 -0.6936 2.9142 -47.2220 -51.6880 -48.2754 2.4705 -1.2795 1.8721 1.8398 -2.6262 0.7864 2.4705 -1.2795 1.8721 -40.2174 -13.8044 16.8091 -14.4596 -1.4275 4.5686 -10.6923 -2.9208 3.0569 1.7900 -966.5594 -256.5663 -164.0485 -20.3648 20.1441 -33.2799 5.4926 26.4220 1.5323 -205.3656 -190.7806 -69.4976 2.4491 5.7305 -11.3495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:5,6,4,7,1,3,2/E:(1,2)/CRV:4.3,6.1/rA:14ClOO1CCCC3HHHHHHH/rB:;;s2;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.617459 0.000000 2.732703 2.349180 0.000000 4.087925 1.537793 2.854713 0.000000 4.967495 2.417449 4.260277 1.526660 0.000000 4.720476 2.491031 3.281110 1.531488 2.577021 0.000000 1.861716 1.360640 1.233776 2.458913 3.653514 3.122438 0.000000 4.343304 2.127874 2.559728 1.106067 2.192715 2.185089 2.569384 0.000000 5.993376 3.401754 4.944150 2.162797 1.104883 2.860780 4.536784 2.551030 0.000000 4.902190 2.633512 4.461647 2.180411 1.102729 3.525502 3.785941 2.525439 1.791415 0.000000 5.067796 2.672350 4.810089 2.177774 1.103550 2.818353 4.019221 3.107657 1.791756 1.791294 0.000000 5.785945 3.456493 4.107890 2.165903 2.843638 1.105240 4.110608 2.557492 2.683148 3.856095 3.177315 0.000000 4.504957 2.771841 2.737506 2.188615 3.527913 1.102821 2.897954 2.501400 3.859218 4.354726 3.828872 1.785996 0.000000 4.796960 2.724244 3.935784 2.180420 2.830268 1.103811 3.514469 3.100918 3.223587 3.823933 2.622822 1.790031 1.798665 0.000000 4.0826142 1.1348489 0.9958294 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= 90 90 90 90 90 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 8945 LenC2= 1749 LenP2D= 6255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 6.29D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 90 90 90 90 90 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -766.403058780955 -766.067485135160 0.335573645795 -766.543727798286 -0.476242663127 -766.538617357968 0.005110440318 -766.628819290648 -0.090201932680 -766.658884905894 -0.030065615246 -766.659639294215 -0.000754388321 -766.659706783319 -0.000067489104 -766.659708228846 -0.000001445527 -766.659797599656 -0.000089370810 -766.659796681769 0.000000917887 -766.659797852632 -0.000001170863 -766.659797850437 0.000000002196 -766.659797858078 -0.000000007641 -766.659797858104 -0.000000000027 -766.659797858123 -0.000000000018 -766.659797858127 -0.000000000004 -766.659797858 17 7.644307510734e+02 -2.560337122214e+03 6.544690384893e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 4160749568 MDV= 4151551530 LenX= 4151551530 LenY= 4151542625 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11127070e+00 7.16781430e-02 -2.72865746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 8 6 6 6 6 1 1 1 1 1 1 1 0.022741990 0.020817514 -0.013940875 0.033552355 0.038546793 -0.013969549 0.010866826 -0.018316941 0.004932872 -0.037675950 -0.027543172 0.005277793 0.005896695 0.012237051 0.000744646 -0.000394738 -0.007274155 -0.007414464 -0.029729534 -0.011812796 0.020862236 0.002244322 -0.005721531 0.005531060 -0.002880213 -0.004885209 0.000466642 -0.000917342 0.002921830 0.005798174 -0.000824531 0.002277262 -0.006152552 -0.005045259 -0.001804973 0.000115818 0.004085033 -0.004817260 0.002482097 -0.001919653 0.005375584 -0.004733899 0.038546793 0.014396211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.675843020405 -766.675871347995 -0.000028327589 -766.675870808681 0.000000539314 -766.675871618394 -0.000000809713 -766.675871634108 -0.000000015714 -766.675871664738 -0.000000030630 -766.675871665675 -0.000000000937 -766.675871665710 -0.000000000035 -766.675871665709 0.000000000001 -766.675871666 9 7.639820721913e+02 -2.537270599276e+03 6.433369603366e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 4160749568 MDV= 4151551530 LenX= 4151551530 LenY= 4151542625 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= 4278 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 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 -100.710184 -18.838699 -18.801279 -10.083816 -9.990217 -9.910046 -9.909721 -9.188889 -7.014649 -7.001666 -7.000130 -1.046704 -0.973982 -0.778378 -0.739619 -0.648663 -0.591165 -0.519891 -0.465918 -0.442692 -0.435345 -0.416050 -0.389049 -0.376356 -0.364660 -0.341843 -0.337906 -0.318205 -0.288975 -0.286104 -0.279451 -0.260162 -0.064116 -0.047999 0.039766 0.077611 0.094696 0.099316 0.127744 0.142182 0.156568 0.162051 0.171535 0.179083 0.194534 0.231379 0.248420 0.258696 0.268616 0.280859 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-0.01980 0.01143 0.01539 -0.02314 0.03403 -0.01426 -0.28588 -0.27688 -0.81984 0.17004 -0.69498 0.30898 -1.14123 0.03316 1.53052 0.06351 -0.99586 -0.05954 -0.18858 0.37754 -0.34734 0.30793 -0.55149 0.10307 0.17912 0.01613 0.20166 0.69561 0.61773 -0.25840 -0.04562 -0.10770 0.03493 0.07097 -0.06580 0.11971 -0.37923 -0.11232 -0.85766 0.02526 -0.11840 -0.41529 -1.63184 -0.34975 1.00172 -0.24024 0.60307 -1.63489 -0.43933 0.29918 -0.43780 -0.21076 0.04471 0.02961 0.00238 -0.00566 0.04392 0.01603 -0.09416 -0.09978 0.10057 0.00156 -0.01165 0.00877 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74387 1.22397 0.97494 1.01056 1.09683 0.91069 1.79121 1.79468 1.80081 0.22830 0.22805 0.22788 0.77437 0.81856 0.89364 0.75388 0.81645 0.95707 1.13248 0.85919 0.96141 0.88271 0.96601 1.19069 1.24264 0.13269 0.38699 0.44628 1.13258 0.85909 0.98473 0.84439 1.26665 1.05205 1.04694 0.39797 0.22385 0.35552 1.17457 0.81404 0.75716 0.54585 0.70411 0.85191 0.94796 0.01909 0.05390 0.11487 1.17422 0.81433 0.72685 0.69284 0.88680 0.89678 0.94003 0.15102 0.15992 0.23053 1.17422 0.81437 0.72702 0.68353 0.93467 0.90705 0.88235 0.22086 0.18067 0.14274 1.17466 0.81419 0.81222 0.30698 0.82064 0.83897 0.77122 0.09029 0.10234 0.16653 0.51353 0.24591 0.50632 0.28011 0.50823 0.25090 0.50744 0.26038 0.50620 0.27269 0.50811 0.23793 0.50697 0.26236 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O C C C C H H H H H H H -0.045746 -0.201087 -0.163784 0.016527 -0.673313 -0.667483 0.101965 0.240566 0.213573 0.240866 0.232173 0.221107 0.253963 0.230674 0.00000 -1.61737091e+00 -1.33726775e-01 -1.63983838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1109 -0.3399 -0.4168 4.1460 -49.1567 -51.6571 -47.9638 1.4328 -1.2754 2.1014 0.4358 -2.0645 1.6287 1.4328 -1.2754 2.1014 -55.4281 -26.1371 2.5645 -18.6244 -7.6075 -1.0798 -14.6350 -7.4363 -1.1804 2.1158 -1058.3131 -326.7530 -137.2759 -73.2719 -38.8029 -81.0738 -12.0502 -30.1531 -16.4066 -229.3871 -202.0322 -77.4172 -3.1367 -13.8382 -29.6059 0 -766.6758717 8.005E-9 5.55E-5 0.3240123,-1.5349308,1.2109185,1.065263,-0.9482162,1.5623276 C01 [X(C4H7Cl1O2)] -1.6173709 -0.1337268 -0.1639838 @ -0.000101119 -0.000076435 0.000021213 -0.000108861 -0.000008983 -0.000067924 -0.000048307 0.000032173 -0.000048502 0.000056284 0.000016371 0.000039936 -0.000024013 0.000048811 0.000020267 -0.000004341 -0.000057830 -0.000079071 0.000237684 0.000032986 0.000072994 0.000015078 0.000002753 -0.000027290 -0.000006467 0.000011193 -0.000010078 -0.000000912 -0.000038174 -0.000010147 0.000016443 -0.000029032 0.000019218 0.000004415 0.000028812 0.000023092 -0.000025730 0.000044131 0.000014091 -0.000010155 -0.000006776 0.000032202 115.4946 AuxInfo=1/0/N:5,6,4,7,1,3,2/E:(1,2)/CRV:4.3,6.1/rA:14ClOO1CCCC3HHHHHHH/rB:;;s2;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2201 CBGUSER 000007917 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 115.4946 0 1 AuxInfo=1/0/N:5,6,4,7,1,3,2/E:(1,2)/CRV:4.3,6.1/rA:14ClOO1CCCC3HHHHHHH/rB:;;s2;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-93165.inp" -scrdir="/scratch/" chk=000007917-Freq.chk nprocshared=24 mem=100GB #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 000007917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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| 0.000263 0.000076 0.013712 0.005480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.702109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 363.2756569438 92 208 92 32 32 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:5,6,4,7,1,3,2/E:(1,2)/CRV:4.3,6.1/rA:14ClOO1CCCC3HHHHHHH/rB:;;s2;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 2.617460 0.000000 2.732704 2.349181 0.000000 4.087925 1.537793 2.854713 0.000000 4.967495 2.417450 4.260277 1.526661 0.000000 4.720477 2.491032 3.281110 1.531488 2.577022 0.000000 1.861716 1.360641 1.233776 2.458913 3.653515 3.122439 0.000000 4.343304 2.127875 2.559729 1.106067 2.192715 2.185089 2.569385 0.000000 5.993377 3.401755 4.944150 2.162798 1.104883 2.860780 4.536785 2.551030 0.000000 4.902190 2.633512 4.461647 2.180412 1.102729 3.525502 3.785941 2.525439 1.791415 0.000000 5.067796 2.672349 4.810089 2.177775 1.103550 2.818354 4.019221 3.107657 1.791757 1.791294 0.000000 5.785945 3.456494 4.107890 2.165903 2.843638 1.105240 4.110609 2.557492 2.683147 3.856094 3.177315 0.000000 4.504957 2.771841 2.737506 2.188615 3.527913 1.102821 2.897954 2.501400 3.859219 4.354726 3.828873 1.785996 0.000000 4.796961 2.724244 3.935784 2.180420 2.830268 1.103812 3.514469 3.100918 3.223587 3.823934 2.622823 1.790031 1.798665 0.000000 C4H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:5,6,4,7,1,3,2/E:(1,2)/CRV:4.3,6.1/rA:14ClOO1CCCC3HHHHHHH/rB:;;s2;s4;s4;s1s2s3;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 4.0826127 1.1348488 0.9958293 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= 1830 NPrTT= 8945 LenC2= 1749 LenP2D= 6255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 6.29D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 90 90 90 90 90 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -766.442295100892 -766.103273561177 0.339021539715 -766.489682820558 -0.386409259381 -766.655074983461 -0.165392162903 -766.662975832485 -0.007900849024 -766.675467672279 -0.012491839795 -766.675706642270 -0.000238969991 -766.675823443947 -0.000116801677 -766.675826392470 -0.000002948523 -766.675827772155 -0.000001379686 -766.675861797090 -0.000034024935 -766.675861868758 -0.000000071667 -766.675861757293 0.000000111464 -766.675861899257 -0.000000141964 -766.675861901678 -0.000000002422 -766.675861901934 -0.000000000256 -766.675861901937 -0.000000000003 -766.675861901945 -0.000000000008 -766.675861902 18 7.639821628727e+02 -2.537270685871e+03 6.433370041524e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10115005. IVT= 46882 IEndB= 46882 NGot= 13421772800 MDV= 13412573138 LenX= 13412573138 LenY= 13412564233 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 13421772564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10093267. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.27D-15 2.22D-09 XBig12= 9.47D+01 4.17D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.27D-15 2.22D-09 XBig12= 7.33D+01 2.45D+00. 42 vectors produced by pass 2 Test12= 4.27D-15 2.22D-09 XBig12= 2.99D-01 1.18D-01. 42 vectors produced by pass 3 Test12= 4.27D-15 2.22D-09 XBig12= 2.12D-04 2.78D-03. 24 vectors produced by pass 4 Test12= 4.27D-15 2.22D-09 XBig12= 1.82D-08 2.01D-05. 4 vectors produced by pass 5 Test12= 4.27D-15 2.22D-09 XBig12= 1.38D-12 1.64D-07. 1 vectors produced by pass 6 Test12= 4.27D-15 2.22D-09 XBig12= 1.58D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 197 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.489 -4.748 55.584 3.426 -4.194 43.685 125.339 -14.714 106.871 10.316 -22.391 71.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT143.100S 2017-04-16T02:31:52.000+02:00 -100.71019 -18.83869 -18.80128 -10.08381 -9.99021 -9.91003 -9.90972 -9.18889 -7.01465 -7.00167 -7.00014 -1.04670 -0.97398 -0.77838 -0.73961 -0.64866 -0.59116 -0.51989 -0.46592 -0.44269 -0.43534 -0.41604 -0.38905 -0.37636 -0.36466 -0.34184 -0.33791 -0.31820 -0.28897 -0.28611 -0.27945 -0.26017 -0.06411 -0.04799 0.03977 0.07762 0.09469 0.09932 0.12776 0.14220 0.15657 0.16205 0.17153 0.17909 0.19453 0.23138 0.24842 0.25870 0.26861 0.28089 0.31288 0.33109 0.33741 0.35024 0.36645 0.41276 0.44503 0.46772 0.57367 0.60755 0.62690 0.64789 0.70539 0.71299 0.76368 0.80094 0.80988 0.83243 0.86162 0.93026 0.94640 0.99947 1.03667 1.07187 1.09762 1.10702 1.12774 1.22511 1.23696 1.58440 1.66290 5.86913 5.88129 5.89504 8.72606 22.30253 22.44884 22.60075 22.60851 41.45953 41.47224 217.61575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O C C C C H H H H H H H -0.045772 -0.201086 -0.163757 0.016517 -0.673238 -0.667473 0.101967 0.240599 0.213534 0.240847 0.232118 0.221098 0.253979 0.230668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O O C C C C -0.045772 -0.201086 -0.163757 0.257116 0.013261 0.038271 0.101967 0.00000 -1.61722862e+00 -2.02561510e-01 6.49266241e-02 8.14891743e+01 -4.74809114e+00 5.55836705e+01 3.42616163e+00 -4.19385970e+00 4.36850285e+01 -16.3032 -6.6523 -0.0040 -0.0034 -0.0028 8.9878 59.0596 93.8920 153.8293 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 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 58.8896 93.8717 153.8228 186.0416 239.3654 268.8538 362.1005 392.6791 422.9022 454.0697 618.0981 736.9139 766.6000 892.8194 931.5020 939.9516 1058.4739 1101.3868 1157.9095 1187.0113 1313.2714 1332.6913 1386.0719 1401.3813 1455.8073 1464.6510 1473.1959 1486.9752 1690.0712 2994.6268 2998.8986 3031.2642 3090.1672 3098.8187 3105.4767 3110.5673 4.3985 4.7815 3.8732 1.0402 1.1273 4.4248 3.6827 3.2013 10.3733 2.5962 11.8381 4.6523 8.9440 2.5975 1.2120 1.3530 5.0066 1.9356 2.0028 1.9256 1.2308 1.5417 1.2567 1.2185 1.0498 1.0477 1.0509 1.0484 12.2035 1.0359 1.0361 1.0873 1.0989 1.0989 1.1012 1.1009 0.0090 0.0248 0.0540 0.0212 0.0381 0.1884 0.2845 0.2908 1.0931 0.3154 2.6647 1.4885 3.0968 1.2199 0.6196 0.7043 3.3049 1.3834 1.5821 1.5986 1.2507 1.6133 1.4225 1.4099 1.3109 1.3242 1.3438 1.3658 20.5374 5.4735 5.4898 5.8866 6.1826 6.2173 6.2571 6.2759 0.9151 0.3070 1.8001 0.0871 0.2070 16.9403 2.8478 10.7574 20.8182 0.6855 10.7702 1.0499 101.4139 6.9075 2.8420 2.0391 667.0168 31.5203 14.2671 5.8746 17.1234 5.5021 37.2050 19.9650 7.6729 4.0420 7.5838 23.6187 319.2619 10.0065 13.0560 7.9293 7.1361 32.2833 12.0375 30.9297 17 8 8 6 6 6 6 1 1 1 1 1 1 1 0.01 -0.04 -0.08 0.01 -0.04 -0.06 -0.03 0.13 0.30 0.00 -0.07 -0.08 0.00 -0.08 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