Gaussian 09 GINC-KIMIK2033 CBGUSER 000243727 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 115.4946 0 1 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3CC3C3HHHHH/rB:;;;s4;s2s3s4;s1s4;s5;s5;s5;s7;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29382.inp" -scrdir="/scratch/" chk=000243727.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243727 1 2 3 4 5 6 7 8 9 10 11 12 35 16 16 12 12 12 12 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 3 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 4 4 5 5 5 7 7 6 12 6 5 6 7 8 9 10 11 1.714 1.3818 0.9957 1.2073 1.4875 1.4908 1.3401 1.1029 1.1029 1.0987 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 4 4 4 8 8 9 2 2 3 1 1 4 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 12 6 7 7 8 9 10 9 10 10 3 4 4 4 11 11 112.3375 113.7475 126.2615 119.991 111.1613 111.1606 113.4298 106.4115 107.157 107.1566 119.2258 111.1109 129.6633 122.2014 113.7812 124.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 7 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 5 5 5 6 6 6 6 7 7 7 7 3 4 8 9 10 8 9 10 2 3 2 3 1 11 1 11 0.0145 179.9853 -59.1549 59.1854 -179.9853 120.8252 -120.8346 -0.0053 -179.9761 -0.0092 0.0424 -179.9907 -0.0288 -179.9563 179.9502 0.0227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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 12 12 12 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= 1596 NPrTT= 7911 LenC2= 1521 LenP2D= 5574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.04D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00888 0.00931 0.01522 0.01932 0.02855 0.02881 0.05956 0.07262 0.07505 0.11089 0.14347 0.16007 0.16012 0.16226 0.21439 0.22462 0.24926 0.25461 0.27972 0.31780 0.33368 0.33395 0.33574 0.33837 0.34557 0.38483 0.46743 0.48880 0.58336 0.90855 RFO step: Lambda=-5.95515571D-07. 1 2 0.00043286 0.00000024 0.00000080 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.41262 2.65865 1.87904 2.37092 2.85200 2.81965 2.57143 2.08725 2.08726 2.08010 2.06098 1.89784 2.01929 2.20571 2.05819 1.92577 1.92577 1.94353 1.85870 1.90397 1.90397 2.12209 1.98658 2.17452 2.15291 1.96445 2.16583 -0.00011 -3.14150 -1.02453 1.02467 -3.14152 2.11708 -2.11690 0.00009 3.14149 0.00010 -0.00012 -3.14150 0.00001 3.14158 -3.14156 0.00000 0.00007 -0.00019 -0.00012 -0.00029 -0.00006 0.00011 -0.00018 0.00004 0.00004 0.00005 0.00000 0.00005 -0.00008 0.00004 0.00004 0.00003 0.00003 0.00007 -0.00002 -0.00006 -0.00006 0.00029 -0.00022 -0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00006 -0.00002 -0.00011 -0.00003 0.00019 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00024 -0.00012 -0.00009 0.00021 0.00004 0.00004 0.00015 -0.00002 -0.00011 -0.00011 0.00001 0.00000 -0.00001 0.00006 0.00012 -0.00018 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00054 -0.00023 -0.00033 -0.00026 0.00025 -0.00040 0.00011 0.00011 0.00012 0.00002 0.00034 -0.00030 0.00016 0.00014 0.00017 0.00017 0.00042 -0.00008 -0.00035 -0.00035 0.00102 -0.00089 -0.00012 -0.00021 -0.00022 0.00043 0.00007 -0.00005 -0.00005 0.00006 0.00000 -0.00006 0.00004 -0.00001 0.00005 -0.00007 0.00007 -0.00006 -0.00002 0.00002 -0.00003 0.00000 -0.00003 -0.00048 -0.00024 -0.00044 -0.00028 0.00044 -0.00039 0.00013 0.00013 0.00015 0.00000 0.00058 -0.00042 0.00008 0.00035 0.00021 0.00021 0.00057 -0.00011 -0.00046 -0.00046 0.00103 -0.00089 -0.00014 -0.00015 -0.00010 0.00025 0.00008 -0.00006 -0.00006 0.00006 0.00000 -0.00007 0.00005 -0.00001 0.00007 -0.00008 0.00008 -0.00006 -0.00002 0.00002 -0.00003 0.00000 3.41259 2.65817 1.87879 2.37048 2.85172 2.82009 2.57104 2.08738 2.08739 2.08025 2.06098 1.89841 2.01887 2.20578 2.05854 1.92598 1.92598 1.94409 1.85859 1.90351 1.90351 2.12312 1.98568 2.17438 2.15276 1.96435 2.16608 -0.00003 -3.14156 -1.02458 1.02474 -3.14152 2.11701 -2.11685 0.00008 3.14156 0.00003 -0.00004 -3.14157 0.00000 -3.14159 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000090 0.001295 0.000433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.427850e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 4 4 4 5 5 5 7 7 6 12 6 5 6 7 8 9 10 11 1.8059 1.4069 0.9943 1.2546 1.5092 1.4921 1.3607 1.1045 1.1045 1.1007 1.0906 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 6 5 5 6 4 4 4 8 8 9 2 2 3 1 1 4 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 12 6 7 7 8 9 10 9 10 10 3 4 4 4 11 11 108.7381 115.6968 126.3777 117.9256 110.3386 110.3385 111.3559 106.4958 109.0896 109.0893 121.5868 113.8224 124.5908 123.3527 112.5545 124.0929 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 12 12 6 6 6 7 7 7 5 5 7 7 5 5 6 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 5 5 5 5 5 5 6 6 6 6 7 7 7 3 4 8 9 10 8 9 10 2 3 2 3 1 11 1 -0.0063 -179.9948 -58.701 58.7094 -179.996 121.3 -121.2897 0.0049 179.9941 0.006 -0.0068 -179.9948 0.0007 -180.0007 180.0016 -DE/DX = 0.0|-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 0 115.4946 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3CC3C3HHHHH/rB:;;;s4;s2s3s4;s1s4;s5;s5;s5;s7;s2;/rC:;;;;;;;;;;;; 0.000000 4.371474 0.000000 5.120064 2.235111 0.000000 2.679866 2.369706 2.444876 0.000000 3.143353 3.704163 2.892860 1.487538 0.000000 4.062990 1.381757 1.207272 1.490777 2.494245 0.000000 1.713981 2.661422 3.600050 1.340114 2.523259 2.452670 0.000000 3.902524 4.040734 2.870487 2.147912 1.102859 2.767835 3.246181 0.000000 3.902947 4.040637 2.870785 2.147901 1.102857 2.768054 3.246219 1.766318 0.000000 2.671549 4.536676 3.981950 2.172481 1.098711 3.464676 2.718018 1.771542 1.771535 0.000000 2.377515 2.340515 3.932237 2.153852 3.530870 2.725289 1.095614 4.178896 4.179214 3.811941 0.000000 5.367160 0.995708 2.353380 3.258959 4.469547 1.986576 3.656868 4.686874 4.686786 5.387452 3.281708 0.000000 4.6740584 1.2133168 0.9690747 -9.94360 -9.90138 -9.20694 -7.03195 -7.01954 -7.01790 -1.04092 -0.95197 -0.83805 -0.74515 -0.64491 -0.59612 -0.52073 -0.48154 -0.43252 -0.42386 -0.40394 -0.37474 -0.36882 -0.35727 -0.33715 -0.33670 -0.28364 -0.28316 -0.24387 -0.23800 -0.09096 0.01546 0.02254 0.03716 0.09742 0.12267 0.13760 0.16741 0.17817 0.17978 0.21558 0.22732 0.24850 0.26243 0.29103 0.29995 0.33973 0.34635 0.37872 0.39414 0.42658 0.42870 0.48824 0.50167 0.56405 0.59020 0.61290 0.63148 0.67036 0.67544 0.71849 0.77239 0.78530 0.80912 0.82257 0.83987 0.91787 0.97022 1.01353 1.05591 1.08720 1.14661 1.24560 1.28332 1.55688 1.71751 5.85331 5.88516 5.89080 8.76820 22.28146 22.50385 22.61444 22.67899 41.45476 41.54306 217.66986 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 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 -100.72598 -18.80772 -18.77248 -10.04375 -9.96995 -9.94360 -9.90138 -9.20694 -7.03195 -7.01954 -7.01790 -1.04092 -0.95197 -0.83805 -0.74515 -0.64491 -0.59612 -0.52073 -0.48154 -0.43252 -0.42386 -0.40394 -0.37474 -0.36882 -0.35727 -0.33715 -0.33670 -0.28364 -0.28316 -0.24387 -0.23800 -0.09096 0.01546 0.02254 0.03716 0.09742 0.12267 0.13760 0.16741 0.17817 0.17978 0.21558 0.22732 0.24850 0.26243 0.29103 0.29995 0.33973 0.34635 0.37872 0.39414 0.42658 0.42870 0.48824 0.50167 0.56405 0.59020 0.61290 0.63148 0.67036 0.67544 0.71849 0.77239 0.78530 0.80912 0.82257 0.83987 0.91787 0.97022 1.01353 1.05591 1.08720 1.14661 1.24560 1.28332 1.55688 1.71751 5.85331 5.88516 5.89080 8.76820 22.28146 22.50385 22.61444 22.67899 41.45476 41.54306 217.66986 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00155 0.00000 0.00002 0.00012 0.00017 0.02763 -0.01650 0.00625 -0.01292 -0.00702 0.00249 -0.00804 0.00000 -0.00437 0.00000 0.00210 -0.00012 0.00001 -0.00116 -0.00012 0.00000 -0.00060 0.00000 0.00000 -0.01146 0.00006 -0.00397 0.00140 -0.00314 0.00109 -0.00291 -0.00005 0.00764 -0.00302 0.00000 -0.00124 0.00307 0.00000 -0.00129 0.00001 -0.00399 -0.00278 -0.00660 0.00003 -0.00161 -0.00415 0.01055 -0.00173 0.00498 -0.00534 -0.00001 -0.00476 -0.00008 -0.00092 -0.00083 -0.00002 0.00379 0.01331 0.00818 -0.00353 0.00948 0.00528 0.00001 -0.01363 -0.01537 -0.00739 0.00452 -0.00227 0.00138 0.00000 0.00454 -0.00027 0.11073 -0.00047 -0.00001 -0.00014 -0.00002 -0.00019 -0.00016 -1.51583 0.67118 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.32927 -0.00441 0.00000 0.00006 0.00036 0.00056 0.08299 -0.04964 0.01885 -0.03898 -0.02118 0.00754 -0.02441 -0.00001 -0.01326 0.00000 0.00637 -0.00033 0.00004 -0.00351 -0.00033 0.00000 -0.00183 0.00000 -0.00001 -0.03505 0.00019 -0.01216 0.00395 -0.00975 0.00329 -0.00859 -0.00016 0.02309 -0.00897 0.00001 -0.00383 0.00935 -0.00001 -0.00384 0.00002 -0.01204 -0.00778 -0.01971 0.00008 -0.00447 -0.01215 0.03135 -0.00510 0.01466 -0.01530 -0.00002 -0.01348 -0.00022 -0.00239 -0.00219 -0.00006 0.01072 0.03809 0.02322 -0.01011 0.02727 0.01531 0.00004 -0.03893 -0.04427 -0.02153 0.01294 -0.00662 0.00401 -0.00002 0.01727 -0.00104 0.45611 -0.00155 -0.00010 -0.00051 -0.00014 -0.00040 -0.00034 1.83940 0.01162 0.00001 -0.00004 -0.00005 -0.00003 -0.00006 -0.00006 0.53721 0.00754 0.00000 -0.00011 -0.00069 -0.00165 -0.18454 0.11112 -0.04270 0.08835 0.04820 -0.01741 0.05680 0.00001 0.03069 -0.00001 -0.01469 0.00041 -0.00010 0.00794 0.00052 0.00001 0.00418 0.00000 0.00003 0.08434 -0.00047 0.02945 -0.00651 0.02487 -0.00747 0.01788 0.00037 -0.05300 0.01908 -0.00002 0.00968 -0.02225 0.00003 0.00824 -0.00005 0.02760 0.01200 0.04300 -0.00012 0.00638 0.02435 -0.06717 0.01056 -0.03009 0.02719 0.00003 0.02237 0.00036 0.00169 0.00205 0.00010 -0.01757 -0.06681 -0.03898 0.01794 -0.04950 -0.02904 -0.00006 0.06735 0.08049 0.04168 -0.02253 0.01295 -0.00741 0.00008 -0.08016 0.00485 -2.63801 0.01166 0.00122 0.00422 0.00153 0.00397 0.00337 -1.38301 -0.00301 -0.00003 0.00009 0.00011 0.00011 0.00014 0.00013 0.57241 0.00776 0.00000 -0.00008 -0.00167 -0.00022 -0.28711 0.17171 -0.06431 0.13407 0.07305 -0.02507 0.08001 0.00002 0.04432 -0.00002 -0.02161 0.00284 -0.00016 0.01265 0.00225 0.00003 0.00672 0.00000 0.00005 0.11621 -0.00064 0.03976 -0.02642 0.02693 -0.01306 0.04147 0.00062 -0.09006 0.04193 -0.00005 0.01103 -0.03331 0.00000 0.01723 -0.00004 0.04839 0.05742 0.08990 -0.00063 0.03617 0.06599 -0.15056 0.02678 -0.07707 0.10021 0.00011 0.09560 0.00160 0.02701 0.02280 0.00039 -0.07987 -0.26412 -0.16944 0.06984 -0.18494 -0.09865 -0.00030 0.28495 0.30906 0.14082 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-0.00240 1.71093 -1.56885 1.67524 0.00365 -0.35728 -0.13438 -2.02205 0.04134 -0.30324 -0.75726 0.00055 -2.07276 -0.03944 -0.74794 -0.84521 0.00109 -0.19823 -0.56519 -0.41686 0.01842 -0.07825 1.45478 0.00219 -1.83783 -0.92851 1.81739 3.58934 -1.03829 0.56887 -0.00084 -0.08452 -0.12147 -0.39717 -0.13540 -0.05928 0.09232 0.02968 0.07050 0.06077 -0.08383 0.00001 0.00037 -0.00008 0.00028 -0.00016 -0.00008 0.00001 0.00026 -0.00004 0.00000 -0.00001 0.07402 0.10208 -0.01326 -0.04774 0.07868 0.14925 -0.14612 -0.04531 0.02783 -0.00004 -0.08536 -0.00001 0.02083 -0.08088 -0.00142 0.11905 0.01655 0.00019 0.00716 0.00003 0.00000 -0.07123 0.00027 0.18975 0.01495 -0.00645 0.04530 -0.05147 0.00056 -0.07109 -0.00588 0.00007 -0.06359 0.07849 0.00002 0.03229 0.00009 -0.02512 -0.01154 -0.04228 -0.00091 0.06895 -0.23917 -0.09559 0.01241 -0.06531 -0.22230 0.00010 0.00258 -0.00020 -0.13366 0.43262 0.00015 -0.46266 0.13006 -0.52730 0.18613 -0.66545 -0.19622 0.00099 -0.50417 -0.38661 -0.26784 -0.31314 0.51546 0.45432 -0.00001 0.00317 0.00089 -0.02131 -0.00060 -0.01288 -0.00093 0.00167 -0.02521 0.01651 -0.00404 0.00003 0.00040 -0.00005 -0.00107 0.00095 0.00120 0.00055 0.00078 -0.00020 0.00000 0.00001 0.01176 -0.00419 -0.00613 -0.01512 0.02887 0.06883 -0.07958 -0.03341 -0.00516 -0.00003 -0.06002 -0.00002 0.00023 -0.05315 -0.00110 0.09202 0.01735 0.00021 -0.02189 0.00007 0.00001 -0.38593 0.00143 1.31976 0.06711 -0.24922 0.48706 -0.24212 0.00609 -0.76855 -0.16932 0.00037 -0.08914 0.49545 0.00034 0.51079 0.00009 0.09932 -0.36400 -0.61328 -0.00542 0.41915 0.00027 -0.12219 0.09053 -0.13535 0.07707 -0.00016 0.10014 0.00199 0.25430 -0.92867 0.00084 0.61623 -1.15753 0.88222 0.00237 1.22344 -0.70005 -0.00044 0.08766 -0.36443 0.01597 -0.31761 -0.20506 -0.30827 0.00004 0.02213 -0.00096 -0.05413 -0.02119 0.08357 -0.02202 -0.02206 -0.00733 -0.00041 -0.01113 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 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 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 0.74382 1.22404 0.97415 1.01055 1.09223 0.91185 1.78448 1.80315 1.80114 0.22795 0.22685 0.22757 0.70011 0.93341 0.90140 0.53767 0.92879 0.94119 1.13229 0.85947 0.94752 0.87587 1.11825 1.07851 1.27427 0.34537 0.29263 0.52353 1.13245 0.85921 0.97443 0.83073 1.14434 1.24592 1.02068 0.25318 0.37989 0.36592 1.17435 0.81412 0.75986 0.31053 0.87761 0.92797 0.80206 -0.08359 -0.17909 0.21207 1.17414 0.81435 0.72212 0.72246 0.95234 0.86506 0.93566 0.22300 0.12470 0.23309 1.17458 0.81392 0.81142 0.18945 0.93695 0.79572 0.74410 0.15171 0.07898 0.16568 1.17443 0.81401 0.75786 0.74031 0.80329 0.99537 0.79733 0.00563 0.22740 0.24998 0.50575 0.24247 0.50576 0.24247 0.50819 0.25416 0.50209 0.18609 0.46955 0.14770 0.1818 -0.9587 -0.0003 0.9758 -50.8039 -44.1734 -47.8533 6.4488 -0.0028 0.0026 -3.1937 3.4368 -0.2431 6.4488 -0.0028 0.0026 -63.8411 -2.1092 -0.0051 -23.2834 -18.0310 0.0030 -22.2498 2.0072 -0.0025 0.0001 -1000.0191 -310.2397 -53.3437 68.1557 -0.0084 19.2497 0.0006 0.0211 -0.0025 -198.9644 -176.6888 -61.8718 -0.0016 0.0030 0.7394 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3CC3C3HHHHH/rB:;;;s4;s2s3s4;s1s4;s5;s5;s5;s7;s2;/rC:;;;;;;;;;;;; 0.000000 4.496222 0.000000 5.226164 2.324350 0.000000 2.795509 2.429293 2.434340 0.000000 3.261938 3.791622 2.877424 1.509212 0.000000 4.160273 1.406896 1.254638 1.492093 2.541050 0.000000 1.805881 2.698943 3.615351 1.360743 2.562304 2.445341 0.000000 4.019977 4.115096 2.838670 2.157886 1.104528 2.808138 3.277613 0.000000 4.019859 4.115192 2.838848 2.157885 1.104529 2.808199 3.277559 1.769967 0.000000 2.736357 4.594156 3.963857 2.167780 1.100739 3.486240 2.718033 1.796344 1.796341 0.000000 2.441627 2.355791 3.956958 2.169058 3.564820 2.702935 1.090623 4.204192 4.204146 3.806972 0.000000 5.488593 0.994343 2.386876 3.277897 4.502904 1.966436 3.688044 4.701161 4.701300 5.403227 3.320128 0.000000 4.4332744 1.1621918 0.9261294 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1596 NPrTT= 7911 LenC2= 1516 LenP2D= 5531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.12D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 86 86 86 86 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -765.247049263823 -765.164476662781 0.082572601043 -765.357151202497 -0.192674539716 -765.360813088807 -0.003661886310 -765.451945377257 -0.091132288450 -765.457599157752 -0.005653780495 -765.458098685983 -0.000499528231 -765.458210140857 -0.000111454874 -765.458216853240 -0.000006712383 -765.458217355419 -0.000000502179 -765.458263479652 -0.000046124233 -765.458263570451 -0.000000090799 -765.458263559220 0.000000011231 -765.458263572239 -0.000000013019 -765.458263574092 -0.000000001854 -765.458263574124 -0.000000000032 -765.458263574138 -0.000000000014 -765.458263574137 0.000000000001 -765.458263574 18 7.632654324283e+02 -2.497750713188e+03 6.245657224673e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.15389281e-02 -3.77200844e-01 -1.24302883e-04 1 2 3 4 5 6 7 8 9 10 11 12 17 8 8 6 6 6 6 1 1 1 1 1 0.044358455 0.006700157 0.000009212 0.002471971 -0.032303414 -0.000008467 -0.049892159 0.055239246 -0.000043456 -0.022421028 0.014482490 -0.000024986 0.004544864 0.016194833 0.000008651 0.044111666 -0.041307791 0.000093906 -0.021344017 -0.026345869 -0.000065281 -0.002397147 -0.000022251 -0.000961185 -0.002398019 -0.000018686 0.000961569 0.002528951 -0.002111080 0.000000108 -0.001982694 0.004348975 0.000033855 0.002419157 0.005143390 -0.000003927 0.055239246 0.020055044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.468056254769 -765.468273882346 -0.000217627577 -765.468260170845 0.000013711500 -765.468277308898 -0.000017138053 -765.468277233043 0.000000075855 -765.468359779088 -0.000082546044 -765.468359811650 -0.000000032562 -765.468359680104 0.000000131545 -765.468359862115 -0.000000182011 -765.468359877192 -0.000000015077 -765.468359877777 -0.000000000585 -765.468359877803 -0.000000000026 -765.468359877804 -0.000000000001 -765.468359878 13 7.627961024311e+02 -2.482510183549e+03 6.172292826294e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 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 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 -100.724477 -18.820778 -18.778028 -10.051089 -9.980181 -9.954393 -9.906576 -9.203326 -7.028819 -7.016016 -7.014647 -1.026583 -0.946500 -0.814062 -0.743722 -0.646856 -0.596719 -0.521530 -0.477361 -0.431559 -0.417415 -0.403292 -0.372044 -0.366803 -0.361588 -0.342079 -0.326384 -0.286328 -0.283713 -0.246339 -0.243346 -0.103195 -0.022775 0.008280 0.029878 0.094873 0.115265 0.126777 0.165023 0.167313 0.172851 0.206133 0.227947 0.238701 0.258555 0.290336 0.296534 0.334162 0.339566 0.375075 0.382699 0.421173 0.424361 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-0.02721 0.01430 -0.00383 0.00003 0.00044 0.00000 -0.00108 0.00099 0.00128 0.00056 0.00078 -0.00026 0.00000 0.00000 0.01031 0.00403 -0.00847 0.01516 0.02496 0.06682 -0.07943 -0.03603 -0.01377 0.00001 -0.06902 0.00001 -0.02106 0.04240 0.08194 -0.00001 -0.00001 0.01512 -0.02455 -0.00001 0.00000 -0.13662 0.00032 1.31244 0.10505 -0.56526 0.46071 0.60203 -0.23623 0.00047 0.20944 -0.00003 -0.07523 0.43861 0.00058 0.63568 -0.21324 0.00006 -0.12480 0.78329 0.00006 0.42813 -0.10552 -0.08554 0.14693 -0.04489 -0.21591 0.00001 0.03007 -0.00005 0.23977 -0.87647 0.00009 -0.84614 0.80119 0.99169 0.02633 1.23049 -0.90585 0.00033 0.00220 -0.34765 0.01355 -0.32736 -0.18767 -0.33297 0.00000 0.02993 -0.00769 -0.05428 -0.02261 0.08614 -0.02243 -0.02506 -0.01067 -0.00337 -0.01098 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 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 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 0.74384 1.22401 0.97452 1.01073 1.09271 0.92047 1.78292 1.80306 1.80133 0.22860 0.22718 0.22784 0.67342 0.92837 0.90036 0.57252 0.94879 0.95723 1.13235 0.85940 0.95238 0.88824 1.10571 1.06552 1.27661 0.33332 0.30526 0.52164 1.13255 0.85913 0.97812 0.85586 1.14804 1.20698 1.01441 0.28463 0.37631 0.37915 1.17441 0.81413 0.76226 0.33153 0.86927 0.92398 0.78904 -0.10587 -0.16729 0.21587 1.17418 0.81435 0.72364 0.72434 0.95200 0.84920 0.93702 0.21752 0.12369 0.22725 1.17466 0.81395 0.81039 0.22917 0.92066 0.78418 0.73162 0.14722 0.07078 0.17774 1.17457 0.81400 0.75735 0.76525 0.76255 0.98450 0.78160 0.01328 0.21908 0.25557 0.50468 0.24387 0.50468 0.24388 0.50690 0.25734 0.50370 0.18953 0.47123 0.14205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C H H H H H -0.017893 -0.440430 -0.235186 0.392675 -0.743194 0.139624 -0.527731 0.251445 0.251441 0.235759 0.306769 0.386721 0.00000 -3.11113673e-02 -3.80184083e-01 -4.31588276e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0791 -0.9663 0.0000 0.9696 -51.4294 -44.4869 -48.2032 6.6209 0.0008 0.0000 -3.3895 3.5529 -0.1634 6.6209 0.0008 0.0000 -69.6750 0.1941 -0.0157 -24.2354 -17.7387 -0.0081 -23.5373 2.4956 -0.0056 0.0008 -1047.3778 -325.7548 -54.0221 73.7436 0.0128 20.6044 -0.0107 0.0064 -0.0099 -209.9172 -185.9152 -64.1353 -0.0055 0.0041 1.7547 0 -765.4683599 9.107E-9 1.495E-4 -2.5200332,2.6414844,-0.1214512,4.9224804,0.0005685,0.0000278 C01 [X(C4H5Cl1O2)] -0.0311114 -0.3801841 -0.0000043 @ 0.000066217 0.000015558 -0.000001075 0.000074039 0.000163788 0.000007135 0.000315923 -0.000060012 0.000009257 0.000303271 -0.000123407 0.000007288 -0.000082077 -0.000217777 0.000000330 -0.000643969 -0.000041708 -0.000024822 -0.000215363 0.000108569 0.000001964 0.000004918 0.000044970 -0.000032789 0.000005171 0.000045430 0.000032648 0.000031448 0.000072397 0.000000146 0.000017854 -0.000006162 -0.000000291 0.000122566 -0.000001646 0.000000209 115.4946 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3CC3C3HHHHH/rB:;;;s4;s2s3s4;s1s4;s5;s5;s5;s7;s2;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000243727 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H5ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 115.4946 0 1 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3CC3C3HHHHH/rB:;;;s4;s2s3s4;s1s4;s5;s5;s5;s7;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5216.inp" -scrdir="/scratch/" chk=000243727-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243727 1 2 3 4 5 6 7 8 9 10 11 12 35 16 16 12 12 12 12 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 3 0 0 0 0 0 0 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 (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| 0.000648 0.000150 0.001943 0.000622 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -7.604256e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 337.0164144231 88 200 88 31 31 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3CC3C3HHHHH/rB:;;;s4;s2s3s4;s1s4;s5;s5;s5;s7;s2;/rC:;;;;;;;;;;;; 0.000000 4.496222 0.000000 5.226164 2.324351 0.000000 2.795510 2.429293 2.434340 0.000000 3.261939 3.791622 2.877425 1.509212 0.000000 4.160274 1.406896 1.254638 1.492094 2.541051 0.000000 1.805881 2.698943 3.615352 1.360743 2.562304 2.445342 0.000000 4.019977 4.115095 2.838670 2.157885 1.104527 2.808138 3.277613 0.000000 4.019860 4.115193 2.838849 2.157885 1.104530 2.808200 3.277559 1.769967 0.000000 2.736357 4.594157 3.963858 2.167779 1.100739 3.486241 2.718032 1.796345 1.796342 0.000000 2.441627 2.355791 3.956959 2.169059 3.564820 2.702935 1.090623 4.204191 4.204147 3.806971 0.000000 5.488594 0.994343 2.386876 3.277897 4.502905 1.966436 3.688045 4.701161 4.701301 5.403228 3.320129 0.000000 C4H5ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 115.4946 AuxInfo=1/0/N:5,7,4,6,1,2,3/CRV:2.3,3.3,4.3,7.1/rA:12ClOO1C3CC3C3HHHHH/rB:;;;s4;s2s3s4;s1s4;s5;s5;s5;s7;s2;/rC:;;;;;;;;;;;; 4.4332739 1.1621916 0.9261293 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= 1596 NPrTT= 7911 LenC2= 1516 LenP2D= 5531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.12D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -765.264270660069 -764.983321010703 0.280949649365 -765.320664201747 -0.337343191044 -765.392704807903 -0.072040606156 -765.458487797707 -0.065782989804 -765.466839681784 -0.008351884077 -765.468002292388 -0.001162610604 -765.468271127902 -0.000268835514 -765.468288966606 -0.000017838703 -765.468289652311 -0.000000685705 -765.468360296216 -0.000070643905 -765.468360364296 -0.000000068080 -765.468360188201 0.000000176095 -765.468360390021 -0.000000201820 -765.468360392369 -0.000000002348 -765.468360392689 -0.000000000320 -765.468360392714 -0.000000000025 -765.468360392715 0.000000000000 -765.468360393 18 7.627960953206e+02 -2.482510128110e+03 6.172292579739e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623526. IVT= 43006 IEndB= 43006 NGot= 939524096 MDV= 931811605 LenX= 931811605 LenY= 931803420 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= 3916 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8594458. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.53D-15 2.56D-09 XBig12= 2.37D+02 1.29D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.53D-15 2.56D-09 XBig12= 6.16D+01 1.58D+00. 36 vectors produced by pass 2 Test12= 4.53D-15 2.56D-09 XBig12= 3.62D-01 1.40D-01. 36 vectors produced by pass 3 Test12= 4.53D-15 2.56D-09 XBig12= 5.27D-04 3.68D-03. 25 vectors produced by pass 4 Test12= 4.53D-15 2.56D-09 XBig12= 1.09D-07 4.10D-05. 6 vectors produced by pass 5 Test12= 4.53D-15 2.56D-09 XBig12= 1.55D-11 7.43D-07. 1 vectors produced by pass 6 Test12= 4.53D-15 2.56D-09 XBig12= 2.08D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.207 -6.490 59.236 -0.002 0.003 28.793 195.277 -40.937 113.026 -0.007 0.007 41.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT158.900S 2018-01-20T11:39:13.000+01:00 -100.72448 -18.82078 -18.77803 -10.05109 -9.98018 -9.95439 -9.90658 -9.20333 -7.02882 -7.01601 -7.01465 -1.02658 -0.94650 -0.81406 -0.74372 -0.64686 -0.59672 -0.52153 -0.47736 -0.43156 -0.41741 -0.40329 -0.37204 -0.36680 -0.36159 -0.34208 -0.32638 -0.28633 -0.28371 -0.24634 -0.24335 -0.10319 -0.02277 0.00828 0.02988 0.09487 0.11526 0.12678 0.16502 0.16731 0.17285 0.20613 0.22795 0.23870 0.25855 0.29034 0.29654 0.33416 0.33956 0.37508 0.38270 0.42117 0.42436 0.44929 0.49572 0.54035 0.57929 0.59783 0.62651 0.67185 0.67281 0.71525 0.75763 0.77498 0.80380 0.81263 0.83493 0.91563 0.96675 1.00804 1.05176 1.07488 1.13381 1.23904 1.27075 1.56738 1.70281 5.85429 5.88604 5.88933 8.73723 22.26771 22.48958 22.60713 22.65650 41.44675 41.53043 217.62844 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C H H H H H -0.017890 -0.440431 -0.235185 0.392663 -0.743181 0.139627 -0.527735 0.251443 0.251439 0.235758 0.306770 0.386721 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 -0.017890 -0.053709 -0.235185 0.392663 -0.004541 0.139627 -0.220965 0.00000 -2.80121956e-02 -3.80427177e-01 -5.00386696e-06 9.42066630e+01 -6.49003044e+00 5.92357994e+01 -2.30517694e-03 2.77340643e-03 2.87926010e+01 -6.3196 0.0023 0.0028 0.0036 0.7036 11.8482 61.7542 81.3630 177.5854 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 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 61.7158 81.3354 177.5821 180.0364 260.4515 347.4503 407.7988 464.4737 574.2527 579.6592 699.7442 746.1677 797.0705 855.4744 982.0006 1046.9203 1047.6680 1148.6792 1284.3655 1336.1975 1403.9417 1457.0906 1460.6500 1623.2595 1643.5275 2999.0516 3078.7139 3122.6190 3216.6535 3535.7809 2.3348 1.4540 5.0253 7.3700 4.0883 7.4115 2.5853 6.0833 1.1632 4.2818 4.5543 4.9204 5.2954 1.4693 2.4814 2.0094 1.4638 1.5474 1.3922 3.0729 1.2635 1.0751 1.0438 8.5540 7.1632 1.0372 1.0972 1.0999 1.0952 1.0644 0.0052 0.0057 0.0934 0.1407 0.1634 0.5272 0.2533 0.7732 0.2260 0.8477 1.3139 1.6141 1.9822 0.6335 1.4099 1.2976 0.9466 1.2030 1.3531 3.2325 1.4673 1.3449 1.3121 13.2799 11.4002 5.4964 6.1273 6.3187 6.6763 7.8399 0.9960 0.0000 0.2714 1.7368 3.9908 1.9888 24.4745 27.6223 122.5834 37.1834 62.1447 35.2737 33.1563 29.8709 87.8199 228.9059 0.6737 34.9636 0.5673 97.8510 24.2739 3.2579 16.4098 74.4146 341.9394 7.3322 11.3374 5.8887 3.1366 45.2546 17 8 8 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.15 0.00 0.00 -0.21 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.42 0.13 0.45 0.42 -0.13 0.45 0.00 0.00 -0.30 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.03 0.19 0.49 -0.03 0.19 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